Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_water.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-120092.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= 120094. 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=water) ---------------------------------------------------------------------- 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=1,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01081 SCF Done: E(RM062X) = -1794.88265747 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97208 -25.28138 -25.27022 -19.64731 -14.85513 Alpha occ. eigenvalues -- -14.79216 -14.78389 -14.77513 -14.75766 -10.64715 Alpha occ. eigenvalues -- -10.64313 -10.63691 -10.63536 -10.61958 -10.60476 Alpha occ. eigenvalues -- -10.60249 -10.60203 -10.60157 -10.59730 -10.59410 Alpha occ. eigenvalues -- -10.58721 -10.58230 -10.58057 -10.57969 -10.57922 Alpha occ. eigenvalues -- -10.57323 -10.57208 -10.57050 -10.56941 -10.56800 Alpha occ. eigenvalues -- -10.54493 -8.31831 -6.23799 -6.23574 -6.23394 Alpha occ. eigenvalues -- -1.37684 -1.37148 -1.20483 -1.16588 -1.09582 Alpha occ. eigenvalues -- -1.02646 -1.01781 -0.98824 -0.98732 -0.95252 Alpha occ. eigenvalues -- -0.92962 -0.90959 -0.90129 -0.87681 -0.86561 Alpha occ. eigenvalues -- -0.85863 -0.83923 -0.82572 -0.76793 -0.74809 Alpha occ. eigenvalues -- -0.73187 -0.72513 -0.71471 -0.71306 -0.69391 Alpha occ. eigenvalues -- -0.68152 -0.67309 -0.64295 -0.64031 -0.62818 Alpha occ. eigenvalues -- -0.62144 -0.61838 -0.60266 -0.59620 -0.58277 Alpha occ. eigenvalues -- -0.57623 -0.56813 -0.56403 -0.55260 -0.54312 Alpha occ. eigenvalues -- -0.53630 -0.53351 -0.52924 -0.52284 -0.51632 Alpha occ. eigenvalues -- -0.50851 -0.50586 -0.50347 -0.49488 -0.49226 Alpha occ. eigenvalues -- -0.48583 -0.47820 -0.47350 -0.46995 -0.46435 Alpha occ. eigenvalues -- -0.45270 -0.45084 -0.44420 -0.43815 -0.43306 Alpha occ. eigenvalues -- -0.42955 -0.42411 -0.42186 -0.41190 -0.40857 Alpha occ. eigenvalues -- -0.40698 -0.40286 -0.37415 -0.35735 -0.35721 Alpha occ. eigenvalues -- -0.35418 -0.34967 -0.34405 -0.32722 -0.32256 Alpha occ. eigenvalues -- -0.32015 -0.29961 -0.28315 Alpha virt. eigenvalues -- -0.03432 0.00095 0.00960 0.01779 0.02987 Alpha virt. eigenvalues -- 0.04824 0.05041 0.07525 0.07700 0.09734 Alpha virt. eigenvalues -- 0.11870 0.12691 0.13618 0.14289 0.14696 Alpha virt. eigenvalues -- 0.15701 0.16500 0.16989 0.17395 0.17919 Alpha virt. eigenvalues -- 0.18929 0.19112 0.19709 0.19987 0.20746 Alpha virt. eigenvalues -- 0.21034 0.21257 0.21839 0.22097 0.22379 Alpha virt. eigenvalues -- 0.22668 0.23293 0.23919 0.24487 0.25273 Alpha virt. eigenvalues -- 0.26270 0.26694 0.27054 0.27895 0.28592 Alpha virt. eigenvalues -- 0.28733 0.29748 0.30516 0.30953 0.32321 Alpha virt. eigenvalues -- 0.32704 0.33570 0.34058 0.34376 0.35847 Alpha virt. eigenvalues -- 0.36598 0.36836 0.38071 0.38927 0.40307 Alpha virt. eigenvalues -- 0.40790 0.42731 0.43167 0.43910 0.44588 Alpha virt. eigenvalues -- 0.47741 0.48011 0.48884 0.50466 0.51973 Alpha virt. eigenvalues -- 0.53005 0.53545 0.54043 0.54581 0.55435 Alpha virt. eigenvalues -- 0.55975 0.56886 0.57195 0.57298 0.57915 Alpha virt. eigenvalues -- 0.58342 0.59050 0.59190 0.60165 0.60738 Alpha virt. eigenvalues -- 0.60968 0.61659 0.61924 0.62395 0.62609 Alpha virt. eigenvalues -- 0.62824 0.63188 0.63318 0.63931 0.64221 Alpha virt. eigenvalues -- 0.64692 0.65006 0.65389 0.66289 0.66945 Alpha virt. eigenvalues -- 0.67895 0.68276 0.69498 0.69704 0.69984 Alpha virt. eigenvalues -- 0.70281 0.71101 0.71495 0.72554 0.73461 Alpha virt. eigenvalues -- 0.74380 0.74607 0.75046 0.76175 0.77198 Alpha virt. eigenvalues -- 0.77316 0.78160 0.78602 0.79944 0.81063 Alpha virt. eigenvalues -- 0.81406 0.81967 0.82550 0.82949 0.83323 Alpha virt. eigenvalues -- 0.83734 0.84079 0.84503 0.85127 0.85812 Alpha virt. eigenvalues -- 0.86598 0.86920 0.87069 0.87592 0.88414 Alpha virt. eigenvalues -- 0.88832 0.89127 0.89369 0.90000 0.90726 Alpha virt. eigenvalues -- 0.91288 0.91787 0.92274 0.92771 0.92836 Alpha virt. eigenvalues -- 0.93504 0.94145 0.94690 0.95368 0.96035 Alpha virt. eigenvalues -- 0.96813 0.97041 0.97955 0.98552 0.98796 Alpha virt. eigenvalues -- 0.99607 1.00486 1.00718 1.02240 1.03388 Alpha virt. eigenvalues -- 1.03991 1.05028 1.05780 1.06015 1.06558 Alpha virt. eigenvalues -- 1.07862 1.09622 1.10599 1.12321 1.13862 Alpha virt. eigenvalues -- 1.14676 1.15050 1.15298 1.16382 1.17394 Alpha virt. eigenvalues -- 1.17858 1.19597 1.20096 1.21372 1.21586 Alpha virt. eigenvalues -- 1.23152 1.23835 1.24985 1.25449 1.27115 Alpha virt. eigenvalues -- 1.28206 1.29072 1.29345 1.30774 1.31206 Alpha virt. eigenvalues -- 1.32160 1.33062 1.34393 1.35379 1.36524 Alpha virt. eigenvalues -- 1.37504 1.38018 1.39044 1.40007 1.40871 Alpha virt. eigenvalues -- 1.41582 1.41777 1.42543 1.43261 1.43589 Alpha virt. eigenvalues -- 1.43759 1.44138 1.44874 1.45208 1.46815 Alpha virt. eigenvalues -- 1.47343 1.47751 1.48834 1.50049 1.51246 Alpha virt. eigenvalues -- 1.51458 1.52583 1.54245 1.54822 1.55081 Alpha virt. eigenvalues -- 1.55874 1.56359 1.56875 1.58249 1.59293 Alpha virt. eigenvalues -- 1.59564 1.61717 1.63504 1.63830 1.66105 Alpha virt. eigenvalues -- 1.68308 1.70390 1.71178 1.71868 1.73313 Alpha virt. eigenvalues -- 1.73876 1.77342 1.79545 1.79737 1.80071 Alpha virt. eigenvalues -- 1.80601 1.81717 1.82058 1.83453 1.84248 Alpha virt. eigenvalues -- 1.84480 1.85090 1.86242 1.87240 1.87770 Alpha virt. eigenvalues -- 1.87978 1.89032 1.89558 1.90265 1.90506 Alpha virt. eigenvalues -- 1.91490 1.91847 1.92912 1.94409 1.95233 Alpha virt. eigenvalues -- 1.96423 1.96523 1.97037 1.97800 1.97912 Alpha virt. eigenvalues -- 1.98360 1.98713 1.99516 1.99889 2.00555 Alpha virt. eigenvalues -- 2.00922 2.00940 2.01809 2.02487 2.02989 Alpha virt. eigenvalues -- 2.04779 2.05369 2.05625 2.07020 2.08903 Alpha virt. eigenvalues -- 2.09362 2.09992 2.10715 2.11158 2.11714 Alpha virt. eigenvalues -- 2.13151 2.13818 2.14056 2.15072 2.15492 Alpha virt. eigenvalues -- 2.15804 2.17462 2.18506 2.19263 2.20180 Alpha virt. eigenvalues -- 2.20410 2.21735 2.24170 2.25721 2.26204 Alpha virt. eigenvalues -- 2.26417 2.27375 2.28297 2.29770 2.30291 Alpha virt. eigenvalues -- 2.30851 2.31402 2.31738 2.32527 2.33365 Alpha virt. eigenvalues -- 2.33968 2.35373 2.35618 2.36402 2.36749 Alpha virt. eigenvalues -- 2.37761 2.38264 2.38918 2.39723 2.40452 Alpha virt. eigenvalues -- 2.41979 2.42270 2.43126 2.43526 2.44169 Alpha virt. eigenvalues -- 2.44898 2.46068 2.46996 2.47113 2.48442 Alpha virt. eigenvalues -- 2.49982 2.51044 2.51717 2.51901 2.52625 Alpha virt. eigenvalues -- 2.53218 2.54052 2.54734 2.55384 2.56347 Alpha virt. eigenvalues -- 2.57780 2.59005 2.60062 2.60361 2.60718 Alpha virt. eigenvalues -- 2.61358 2.61923 2.63990 2.64833 2.65161 Alpha virt. eigenvalues -- 2.66130 2.66644 2.67237 2.67576 2.67727 Alpha virt. eigenvalues -- 2.68253 2.70683 2.71055 2.71629 2.72149 Alpha virt. eigenvalues -- 2.73929 2.75050 2.76444 2.77444 2.77873 Alpha virt. eigenvalues -- 2.79067 2.79294 2.81678 2.82990 2.84604 Alpha virt. eigenvalues -- 2.85197 2.85622 2.86372 2.87595 2.89138 Alpha virt. eigenvalues -- 2.90476 2.92233 2.92713 2.94082 2.95913 Alpha virt. eigenvalues -- 2.97400 2.98062 3.02950 3.04374 3.05429 Alpha virt. eigenvalues -- 3.07065 3.07975 3.09300 3.11623 3.14179 Alpha virt. eigenvalues -- 3.16947 3.17533 3.18650 3.19584 3.21385 Alpha virt. eigenvalues -- 3.22204 3.23882 3.26163 3.28653 3.31925 Alpha virt. eigenvalues -- 3.35189 3.36111 3.37505 3.38836 3.44783 Alpha virt. eigenvalues -- 3.45623 3.46787 3.47560 3.48922 3.50599 Alpha virt. eigenvalues -- 3.50766 3.56986 3.58187 3.78039 3.79092 Alpha virt. eigenvalues -- 3.82660 4.00289 4.04853 4.06642 4.07538 Alpha virt. eigenvalues -- 4.11144 4.12949 4.14299 4.16612 4.17090 Alpha virt. eigenvalues -- 4.19704 4.24015 4.26855 4.28095 4.32072 Alpha virt. eigenvalues -- 4.34990 4.39832 4.41712 4.43536 4.45166 Alpha virt. eigenvalues -- 4.46731 4.48505 4.54602 4.64545 4.65265 Alpha virt. eigenvalues -- 4.69873 4.76580 4.87962 4.91505 5.33528 Alpha virt. eigenvalues -- 5.77756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.268888 -0.000076 0.000000 -0.000311 -0.000010 -0.000003 2 F -0.000076 9.110214 0.000000 0.000019 -0.000033 -0.000001 3 F 0.000000 0.000000 9.102848 0.000000 -0.000000 -0.000000 4 O -0.000311 0.000019 0.000000 8.263499 -0.004104 0.002494 5 N -0.000010 -0.000033 -0.000000 -0.004104 6.771423 0.286976 6 N -0.000003 -0.000001 -0.000000 0.002494 0.286976 6.792200 7 N -0.000000 -0.000000 0.000000 -0.000086 -0.084512 -0.072130 8 N -0.087030 -0.000000 0.000000 -0.013821 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 0.000461 -0.127623 0.483975 11 C 0.000000 0.000019 -0.000002 0.001028 0.382704 -0.110386 12 C 0.001425 -0.006922 0.000000 -0.060120 0.238406 -0.053846 13 C 0.001437 0.003274 -0.000031 0.232418 -0.057055 -0.002763 14 C -0.057320 -0.008471 0.000000 -0.054168 0.004270 -0.000009 15 C 0.000201 -0.000058 -0.000000 -0.006272 -0.000105 0.000000 16 C 0.333238 0.000275 -0.000000 -0.008128 0.000080 -0.000041 17 C 0.319990 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.080132 0.000000 0.000000 0.000429 -0.000001 -0.000005 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003909 -0.000000 -0.000000 0.000066 -0.000000 -0.000003 21 C 0.000227 -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 -0.000197 -0.064174 0.003431 -0.055014 -0.005840 0.000023 27 C 0.000004 0.002700 -0.040309 -0.009354 0.000687 0.000022 28 C 0.000000 -0.000024 0.284894 0.000660 0.000003 0.000002 29 C 0.000000 0.002763 -0.044761 -0.000007 0.000020 0.000000 30 C -0.000001 -0.043847 0.003201 -0.000059 0.000002 0.000001 31 C -0.000029 0.279557 0.000139 0.002888 -0.001208 -0.000010 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005299 -0.047200 33 H -0.000000 -0.000143 -0.000001 0.000037 -0.043828 0.002912 34 H 0.000731 0.000002 -0.000000 0.289452 -0.001010 0.003831 35 H -0.001865 0.014718 -0.000000 0.003354 0.000008 -0.000001 36 H -0.027815 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000021 -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 0.000090 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000971 0.012586 -0.000072 0.000017 42 H -0.000000 -0.000018 -0.001142 0.000000 0.000000 0.000000 43 H 0.000000 -0.000218 -0.000017 0.000000 -0.000000 0.000000 44 H 0.000119 0.013114 -0.000000 0.003191 -0.032601 0.002844 45 H -0.000976 0.000129 -0.000000 -0.002306 -0.035632 0.004686 46 H 0.000175 -0.000006 0.000000 0.011184 -0.000002 -0.000000 47 H 0.002630 -0.000001 0.000000 0.000198 0.000001 -0.000000 48 H -0.000238 0.000040 -0.000000 0.000032 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.087030 -0.000000 -0.000000 0.000000 0.001425 2 F -0.000000 -0.000000 0.000000 0.000000 0.000019 -0.006922 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000086 -0.013821 -0.000000 0.000461 0.001028 -0.060120 5 N -0.084512 0.000000 0.000000 -0.127623 0.382704 0.238406 6 N -0.072130 -0.000056 -0.000000 0.483975 -0.110386 -0.053846 7 N 6.774467 0.000000 0.000000 0.457592 0.516921 0.005745 8 N 0.000000 6.971693 -0.000000 0.000000 -0.000004 -0.006390 9 N 0.000000 -0.000000 6.717480 -0.000000 -0.000000 0.000000 10 C 0.457592 0.000000 -0.000000 4.702081 -0.126932 0.008476 11 C 0.516921 -0.000004 -0.000000 -0.126932 4.690808 -0.036629 12 C 0.005745 -0.006390 0.000000 0.008476 -0.036629 5.046921 13 C 0.000053 -0.002460 -0.000000 0.000294 -0.005090 0.342618 14 C -0.000001 -0.064136 0.000000 0.000006 0.000160 -0.070875 15 C 0.000000 -0.004728 -0.000000 -0.000000 -0.000001 0.005179 16 C -0.000000 0.419338 0.000000 0.000001 -0.000010 -0.008058 17 C 0.000000 -0.111556 -0.000000 0.000000 0.000000 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35 H 0.000005 0.000770 0.000126 0.004638 -0.003220 -0.003222 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 -0.000002 42 H -0.004411 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507726 0.000005 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000005 0.516018 -0.017896 -0.000010 -0.000001 -0.000006 45 H -0.000000 -0.017896 0.518906 -0.000009 -0.000003 -0.000002 46 H 0.000000 -0.000010 -0.000009 0.550075 -0.026120 -0.025324 47 H -0.000000 -0.000001 -0.000003 -0.026120 0.550866 -0.024934 48 H -0.000001 -0.000006 -0.000002 -0.025324 -0.024934 0.552009 Mulliken charges: 1 1 S 0.322954 2 F -0.302817 3 F -0.307280 4 O -0.610215 5 N -0.296245 6 N -0.293527 7 N -0.528722 8 N -0.525734 9 N -0.519365 10 C 0.190298 11 C 0.280150 12 C -0.098264 13 C 0.264037 14 C -0.146476 15 C -0.342198 16 C 0.059614 17 C -0.382972 18 C 0.248509 19 C 0.262592 20 C 0.068233 21 C -0.152894 22 C -0.111739 23 C 0.041001 24 C -0.108579 25 C -0.143979 26 C -0.039177 27 C -0.176625 28 C 0.345534 29 C -0.178289 30 C -0.169270 31 C 0.308403 32 H 0.163403 33 H 0.184689 34 H 0.359718 35 H 0.156434 36 H 0.206979 37 H 0.160060 38 H 0.174357 39 H 0.173316 40 H 0.164405 41 H 0.176387 42 H 0.171919 43 H 0.174925 44 H 0.178630 45 H 0.173001 46 H 0.143089 47 H 0.141588 48 H 0.140141 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.322954 2 F -0.302817 3 F -0.307280 4 O -0.250497 5 N -0.296245 6 N -0.293527 7 N -0.528722 8 N -0.525734 9 N -0.519365 10 C 0.353701 11 C 0.464839 12 C 0.253366 13 C 0.264037 14 C 0.009959 15 C 0.082621 16 C 0.059614 17 C -0.175993 18 C 0.248509 19 C 0.262592 20 C 0.068233 21 C 0.007167 22 C 0.062618 23 C 0.041001 24 C 0.064737 25 C 0.020426 26 C -0.039177 27 C -0.000238 28 C 0.345534 29 C -0.006370 30 C 0.005655 31 C 0.308403 Electronic spatial extent (au): = 99874.4405 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9044 Y= 0.9779 Z= -3.0541 Tot= 11.3661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.7515 YY= -186.9328 ZZ= -230.8154 XY= -90.1546 XZ= -81.9619 YZ= -6.0592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7484 YY= 18.5671 ZZ= -25.3155 XY= -90.1546 XZ= -81.9619 YZ= -6.0592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.6996 YYY= -4932.0083 ZZZ= -3874.7469 XYY= -940.1525 XXY= -1665.2742 XXZ= -1190.2476 XZZ= -926.8428 YZZ= -1552.0456 YYZ= -1174.3581 XYZ= -513.3738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4042.8359 YYYY= -90662.0080 ZZZZ= -58625.3440 XXXY= -2133.7829 XXXZ= -2684.4892 YYYX= -11041.4515 YYYZ= -26530.6690 ZZZX= -11725.4610 ZZZY= -23812.8352 XXYY= -16012.7090 XXZZ= -10661.3991 YYZZ= -21486.1784 XXYZ= -8335.1764 YYXZ= -4562.6542 ZZXY= -5042.9292 N-N= 3.128135557314D+03 E-N=-1.045635822454D+04 KE= 1.782471317327D+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 0.001058922 -0.000554230 0.000536122 2 9 0.001513504 -0.000472755 -0.000711305 3 9 0.003274766 -0.000858418 -0.001786715 4 8 0.003576427 0.000046119 0.000802929 5 7 0.001580497 0.002110324 -0.002207311 6 7 0.000644955 0.001570693 -0.001349131 7 7 0.003085432 -0.000000046 0.001255412 8 7 0.002301233 0.000005540 -0.000531301 9 7 0.001169443 -0.000604750 0.001005475 10 6 0.002980206 0.000057767 0.001727954 11 6 -0.005916838 -0.002756083 -0.000066364 12 6 -0.003100306 -0.001051546 -0.000068522 13 6 -0.002310114 0.000669464 -0.000944564 14 6 -0.000039944 0.000469566 0.000148154 15 6 0.000175315 0.000238334 -0.000165676 16 6 -0.002044822 0.000521274 0.000317842 17 6 -0.000205674 -0.000034985 -0.000131316 18 6 -0.000405451 0.000329879 -0.000208804 19 6 -0.001620445 0.000904338 -0.001568645 20 6 -0.000398045 0.000047171 -0.000360299 21 6 -0.000941941 0.000617184 0.000924194 22 6 -0.000118574 -0.000114708 0.001640092 23 6 -0.000438000 0.000243919 -0.000337244 24 6 0.001796151 -0.000652351 -0.000741127 25 6 0.000543216 -0.000098620 -0.000371804 26 6 -0.000213416 0.000200890 0.000579689 27 6 0.000680841 0.000225370 -0.000446866 28 6 -0.003884899 0.000908902 0.002387936 29 6 0.000521639 -0.000109021 -0.000374807 30 6 -0.000216086 0.000068024 -0.000056494 31 6 -0.001089020 0.000327308 0.000521918 32 1 0.000428076 0.000019185 0.000261363 33 1 -0.000333076 0.000038878 0.000363916 34 1 -0.001601627 -0.001492749 0.000587717 35 1 0.000362672 -0.000378996 0.000147791 36 1 -0.000485525 0.000198257 0.000130984 37 1 0.000210719 -0.000373281 0.000205980 38 1 -0.000589227 0.000239580 -0.000127549 39 1 -0.000116848 0.000031180 -0.000508749 40 1 0.000415789 -0.000307870 0.000107209 41 1 -0.000061141 -0.000225634 -0.000516253 42 1 -0.000414767 0.000179907 -0.000070119 43 1 0.000229233 0.000021502 -0.000242546 44 1 0.000530907 -0.000261551 0.000544780 45 1 -0.000482879 0.000190989 -0.000307832 46 1 -0.000029555 -0.000438510 0.000065656 47 1 0.000212020 0.000352197 0.000019060 48 1 -0.000233741 -0.000047639 -0.000080831 ------------------------------------------------------------------- Cartesian Forces: Max 0.005916838 RMS 0.001167546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005024236 RMS 0.000733870 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=-8.24911917D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05614048 RMS(Int)= 0.00069766 Iteration 2 RMS(Cart)= 0.00115897 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00060 0.00000 -0.00193 -0.00192 3.28245 R2 3.24715 -0.00082 0.00000 -0.00259 -0.00259 3.24455 R3 2.56137 -0.00172 0.00000 -0.00318 -0.00318 2.55819 R4 2.53040 0.00381 0.00000 0.00662 0.00662 2.53703 R5 2.64808 0.00264 0.00000 0.00580 0.00580 2.65388 R6 1.83620 0.00117 0.00000 0.00220 0.00220 1.83840 R7 2.54677 0.00176 0.00000 0.00283 0.00283 2.54959 R8 2.54838 -0.00302 0.00000 -0.00568 -0.00568 2.54269 R9 2.73072 0.00268 0.00000 0.00686 0.00686 2.73759 R10 2.49255 0.00034 0.00000 0.00057 0.00057 2.49312 R11 2.56889 0.00020 0.00000 0.00073 0.00073 2.56962 R12 2.48717 0.00502 0.00000 0.00815 0.00815 2.49531 R13 2.45624 0.00099 0.00000 0.00153 0.00153 2.45777 R14 2.60958 0.00047 0.00000 0.00105 0.00105 2.61063 R15 2.18690 0.00165 0.00000 0.00127 0.00127 2.18817 R16 2.04124 0.00050 0.00000 0.00140 0.00140 2.04264 R17 2.04424 -0.00005 0.00000 -0.00015 -0.00015 2.04409 R18 2.93031 0.00000 0.00000 0.00002 0.00002 2.93032 R19 2.06368 -0.00069 0.00000 -0.00199 -0.00199 2.06169 R20 2.06341 -0.00030 0.00000 -0.00087 -0.00087 2.06254 R21 2.94875 -0.00078 0.00000 -0.00292 -0.00292 2.94583 R22 2.88004 0.00078 0.00000 0.00260 0.00260 2.88264 R23 2.89983 0.00000 0.00000 0.00001 0.00001 2.89984 R24 2.84662 -0.00013 0.00000 -0.00042 -0.00042 2.84620 R25 2.06687 -0.00053 0.00000 -0.00154 -0.00154 2.06533 R26 2.06269 0.00022 0.00000 0.00062 0.00062 2.06332 R27 2.06442 -0.00037 0.00000 -0.00106 -0.00106 2.06337 R28 2.06431 0.00006 0.00000 0.00017 0.00017 2.06448 R29 2.58263 0.00035 0.00000 0.00066 0.00066 2.58329 R30 2.04001 0.00032 0.00000 0.00089 0.00089 2.04089 R31 2.78595 -0.00012 0.00000 -0.00034 -0.00034 2.78560 R32 2.71915 -0.00078 0.00000 -0.00195 -0.00195 2.71720 R33 2.64534 0.00121 0.00000 0.00266 0.00266 2.64800 R34 2.64421 0.00140 0.00000 0.00304 0.00304 2.64726 R35 2.61858 -0.00009 0.00000 -0.00017 -0.00017 2.61841 R36 2.05058 -0.00025 0.00000 -0.00070 -0.00070 2.04989 R37 2.64404 0.00113 0.00000 0.00248 0.00248 2.64653 R38 2.04880 -0.00003 0.00000 -0.00007 -0.00007 2.04873 R39 2.64235 0.00091 0.00000 0.00197 0.00197 2.64432 R40 2.62084 -0.00028 0.00000 -0.00059 -0.00059 2.62024 R41 2.04888 0.00006 0.00000 0.00018 0.00018 2.04906 R42 2.04824 -0.00004 0.00000 -0.00011 -0.00011 2.04813 R43 2.63417 0.00070 0.00000 0.00152 0.00152 2.63568 R44 2.63547 0.00009 0.00000 0.00024 0.00024 2.63571 R45 2.62089 -0.00020 0.00000 -0.00043 -0.00043 2.62047 R46 2.04543 -0.00011 0.00000 -0.00031 -0.00031 2.04511 R47 2.61927 -0.00010 0.00000 -0.00024 -0.00024 2.61902 R48 2.62887 -0.00018 0.00000 -0.00040 -0.00040 2.62847 R49 2.04710 0.00009 0.00000 0.00024 0.00024 2.04734 R50 2.61612 0.00038 0.00000 0.00080 0.00080 2.61692 R51 2.04792 -0.00008 0.00000 -0.00021 -0.00021 2.04771 A1 1.56061 0.00035 0.00000 0.00085 0.00086 1.56146 A2 1.87819 -0.00149 0.00000 -0.00923 -0.00923 1.86896 A3 1.91363 -0.00046 0.00000 -0.00264 -0.00264 1.91099 A4 2.10013 0.00178 0.00000 0.00765 0.00765 2.10778 A5 2.26594 -0.00132 0.00000 -0.00475 -0.00475 2.26120 A6 1.78702 0.00242 0.00000 0.00895 0.00895 1.79598 A7 1.78578 0.00102 0.00000 0.00605 0.00605 1.79183 A8 1.95630 -0.00105 0.00000 -0.00365 -0.00365 1.95265 A9 2.01069 -0.00250 0.00000 -0.01035 -0.01034 2.00035 A10 2.12276 0.00123 0.00000 0.00505 0.00505 2.12781 A11 2.14972 0.00127 0.00000 0.00530 0.00529 2.15501 A12 1.92757 -0.00048 0.00000 -0.00196 -0.00197 1.92560 A13 2.14218 -0.00009 0.00000 -0.00110 -0.00110 2.14108 A14 2.21343 0.00057 0.00000 0.00304 0.00305 2.21648 A15 1.94354 -0.00077 0.00000 -0.00299 -0.00299 1.94055 A16 1.91151 -0.00022 0.00000 -0.00435 -0.00435 1.90717 A17 1.85349 0.00074 0.00000 0.00723 0.00724 1.86073 A18 1.92741 0.00061 0.00000 0.00251 0.00250 1.92991 A19 1.92005 -0.00001 0.00000 0.00101 0.00101 1.92106 A20 1.90620 -0.00036 0.00000 -0.00336 -0.00335 1.90285 A21 1.91853 0.00003 0.00000 -0.00315 -0.00320 1.91533 A22 1.92935 -0.00053 0.00000 -0.00633 -0.00638 1.92298 A23 1.86258 0.00045 0.00000 0.00766 0.00768 1.87025 A24 1.92410 -0.00036 0.00000 -0.00541 -0.00544 1.91866 A25 1.90200 -0.00012 0.00000 0.00168 0.00170 1.90369 A26 1.92619 0.00056 0.00000 0.00605 0.00607 1.93226 A27 1.93463 0.00054 0.00000 0.00172 0.00171 1.93634 A28 1.92944 -0.00132 0.00000 -0.00992 -0.00991 1.91952 A29 1.88784 0.00037 0.00000 0.00419 0.00419 1.89203 A30 1.91100 0.00055 0.00000 0.00155 0.00155 1.91255 A31 1.91178 -0.00045 0.00000 -0.00020 -0.00022 1.91156 A32 1.88838 0.00030 0.00000 0.00276 0.00277 1.89115 A33 1.91253 0.00045 0.00000 0.00365 0.00365 1.91618 A34 1.92825 -0.00042 0.00000 -0.00384 -0.00384 1.92441 A35 1.92766 0.00011 0.00000 0.00103 0.00103 1.92868 A36 1.90251 -0.00010 0.00000 -0.00138 -0.00137 1.90113 A37 1.89699 -0.00002 0.00000 0.00223 0.00222 1.89921 A38 1.89539 -0.00001 0.00000 -0.00168 -0.00168 1.89371 A39 1.98712 0.00038 0.00000 0.00170 0.00169 1.98881 A40 2.12727 0.00099 0.00000 0.00394 0.00392 2.13120 A41 2.16861 -0.00137 0.00000 -0.00544 -0.00546 2.16315 A42 1.92652 -0.00021 0.00000 -0.00116 -0.00117 1.92535 A43 2.11383 -0.00032 0.00000 -0.00201 -0.00202 2.11181 A44 2.24248 0.00053 0.00000 0.00329 0.00329 2.24577 A45 1.99416 0.00053 0.00000 0.00227 0.00227 1.99644 A46 2.08438 -0.00021 0.00000 -0.00092 -0.00092 2.08347 A47 2.20452 -0.00031 0.00000 -0.00132 -0.00132 2.20320 A48 2.11273 -0.00039 0.00000 -0.00162 -0.00162 2.11111 A49 2.09032 -0.00012 0.00000 -0.00054 -0.00054 2.08977 A50 2.08013 0.00051 0.00000 0.00217 0.00217 2.08230 A51 2.10617 -0.00035 0.00000 -0.00137 -0.00137 2.10479 A52 2.09520 0.00053 0.00000 0.00293 0.00293 2.09813 A53 2.08160 -0.00018 0.00000 -0.00148 -0.00149 2.08012 A54 2.08888 -0.00059 0.00000 -0.00246 -0.00246 2.08642 A55 2.10596 -0.00037 0.00000 -0.00288 -0.00288 2.10308 A56 2.08829 0.00096 0.00000 0.00535 0.00535 2.09364 A57 2.09159 -0.00044 0.00000 -0.00184 -0.00184 2.08975 A58 2.09516 -0.00085 0.00000 -0.00346 -0.00346 2.09170 A59 2.09642 0.00129 0.00000 0.00530 0.00530 2.10173 A60 2.09064 -0.00091 0.00000 -0.00399 -0.00399 2.08666 A61 2.08812 0.00098 0.00000 0.00527 0.00527 2.09338 A62 2.10442 -0.00007 0.00000 -0.00128 -0.00128 2.10314 A63 2.10404 0.00005 0.00000 0.00037 0.00037 2.10441 A64 2.07975 0.00050 0.00000 0.00310 0.00310 2.08286 A65 2.09937 -0.00056 0.00000 -0.00348 -0.00348 2.09589 A66 2.10405 0.00085 0.00000 0.00337 0.00336 2.10741 A67 2.13002 -0.00017 0.00000 -0.00072 -0.00072 2.12930 A68 2.04840 -0.00067 0.00000 -0.00250 -0.00250 2.04591 A69 2.08858 0.00005 0.00000 0.00026 0.00026 2.08883 A70 2.09148 0.00038 0.00000 0.00241 0.00240 2.09388 A71 2.10304 -0.00042 0.00000 -0.00258 -0.00259 2.10045 A72 2.07210 -0.00069 0.00000 -0.00270 -0.00270 2.06940 A73 2.07311 0.00017 0.00000 0.00073 0.00073 2.07384 A74 2.13796 0.00052 0.00000 0.00197 0.00198 2.13994 A75 2.06519 -0.00036 0.00000 -0.00174 -0.00174 2.06345 A76 2.09184 0.00063 0.00000 0.00370 0.00370 2.09554 A77 2.12615 -0.00027 0.00000 -0.00196 -0.00196 2.12419 A78 2.07831 0.00003 0.00000 0.00015 0.00015 2.07845 A79 2.12669 -0.00035 0.00000 -0.00214 -0.00214 2.12456 A80 2.07819 0.00032 0.00000 0.00199 0.00199 2.08017 A81 2.08081 -0.00055 0.00000 -0.00225 -0.00225 2.07856 A82 2.05438 0.00011 0.00000 0.00038 0.00038 2.05475 A83 2.14793 0.00043 0.00000 0.00185 0.00185 2.14978 A84 3.13963 0.00012 0.00000 0.00741 0.00741 3.14704 A85 3.14433 -0.00013 0.00000 -0.00795 -0.00795 3.13638 D1 -0.00163 -0.00001 0.00000 -0.00193 -0.00193 -0.00357 D2 3.12019 0.00011 0.00000 0.00865 0.00869 3.12888 D3 0.00778 0.00001 0.00000 0.00103 0.00104 0.00882 D4 -3.10728 -0.00009 0.00000 -0.00335 -0.00334 -3.11062 D5 1.10569 0.00073 0.00000 0.05276 0.05277 1.15847 D6 -1.02236 0.00151 0.00000 0.06584 0.06583 -0.95653 D7 -3.11739 0.00086 0.00000 0.05745 0.05746 -3.05993 D8 0.01017 -0.00004 0.00000 -0.00286 -0.00287 0.00730 D9 3.07070 -0.00008 0.00000 -0.00001 -0.00001 3.07070 D10 -0.01277 0.00013 0.00000 0.00493 0.00491 -0.00785 D11 3.13220 0.00026 0.00000 0.00913 0.00911 3.14132 D12 -3.06322 -0.00003 0.00000 0.00095 0.00095 -3.06227 D13 0.08174 0.00010 0.00000 0.00516 0.00515 0.08690 D14 -1.58992 0.00015 0.00000 0.00872 0.00872 -1.58120 D15 2.55637 0.00004 0.00000 0.01054 0.01053 2.56690 D16 0.50008 0.00017 0.00000 0.01273 0.01274 0.51282 D17 1.45220 0.00020 0.00000 0.01252 0.01252 1.46472 D18 -0.68469 0.00009 0.00000 0.01434 0.01433 -0.67036 D19 -2.74098 0.00022 0.00000 0.01653 0.01654 -2.72444 D20 -0.00471 -0.00002 0.00000 0.00008 0.00009 -0.00462 D21 3.13016 0.00001 0.00000 0.00041 0.00041 3.13057 D22 -0.00260 0.00009 0.00000 0.00272 0.00272 0.00012 D23 -3.13736 0.00006 0.00000 0.00239 0.00239 -3.13497 D24 0.00906 -0.00011 0.00000 -0.00441 -0.00442 0.00463 D25 -3.13608 -0.00025 0.00000 -0.00884 -0.00886 3.13824 D26 -0.00501 0.00001 0.00000 0.00225 0.00225 -0.00276 D27 -3.12630 -0.00015 0.00000 -0.00874 -0.00871 -3.13501 D28 0.01137 -0.00000 0.00000 -0.00143 -0.00143 0.00995 D29 3.13769 0.00003 0.00000 0.00103 0.00103 3.13872 D30 0.89196 0.00092 0.00000 0.07358 0.07358 0.96554 D31 3.02314 0.00004 0.00000 0.06000 0.06000 3.08314 D32 -1.14358 0.00043 0.00000 0.06517 0.06517 -1.07842 D33 3.01967 0.00054 0.00000 0.06775 0.06774 3.08741 D34 -1.13234 -0.00034 0.00000 0.05416 0.05416 -1.07818 D35 0.98412 0.00005 0.00000 0.05933 0.05933 1.04345 D36 -1.15813 0.00049 0.00000 0.06583 0.06583 -1.09230 D37 0.97304 -0.00039 0.00000 0.05225 0.05225 1.02529 D38 3.08951 -0.00001 0.00000 0.05742 0.05742 -3.13626 D39 -0.98940 -0.00049 0.00000 -0.02401 -0.02399 -1.01339 D40 1.13300 -0.00033 0.00000 -0.02760 -0.02758 1.10542 D41 -3.08559 -0.00050 0.00000 -0.02743 -0.02742 -3.11301 D42 -3.11417 0.00006 0.00000 -0.01221 -0.01223 -3.12640 D43 -0.99177 0.00022 0.00000 -0.01581 -0.01582 -1.00759 D44 1.07283 0.00006 0.00000 -0.01563 -0.01565 1.05717 D45 1.06702 0.00009 0.00000 -0.01472 -0.01472 1.05231 D46 -3.09376 0.00025 0.00000 -0.01831 -0.01831 -3.11207 D47 -1.02916 0.00008 0.00000 -0.01814 -0.01815 -1.04731 D48 -0.04061 0.00007 0.00000 0.02743 0.02745 -0.01316 D49 -3.14056 0.00002 0.00000 0.02299 0.02300 -3.11757 D50 2.03032 0.00030 0.00000 0.02885 0.02885 2.05917 D51 -1.06963 0.00024 0.00000 0.02441 0.02440 -1.04523 D52 -2.13768 0.00012 0.00000 0.02703 0.02702 -2.11065 D53 1.04556 0.00006 0.00000 0.02259 0.02257 1.06813 D54 1.00714 -0.00031 0.00000 0.00355 0.00355 1.01069 D55 3.10364 -0.00042 0.00000 0.00176 0.00175 3.10539 D56 -1.08216 -0.00064 0.00000 -0.00216 -0.00217 -1.08433 D57 -1.12605 0.00063 0.00000 0.01383 0.01383 -1.11221 D58 0.97045 0.00052 0.00000 0.01204 0.01204 0.98249 D59 3.06784 0.00030 0.00000 0.00812 0.00812 3.07595 D60 3.08899 0.00020 0.00000 0.00967 0.00967 3.09866 D61 -1.09770 0.00009 0.00000 0.00788 0.00787 -1.08982 D62 0.99969 -0.00013 0.00000 0.00396 0.00395 1.00364 D63 2.36727 -0.00000 0.00000 0.01898 0.01898 2.38624 D64 -0.79620 0.00016 0.00000 0.03078 0.03077 -0.76543 D65 -1.77963 0.00017 0.00000 0.01566 0.01567 -1.76396 D66 1.34009 0.00033 0.00000 0.02746 0.02746 1.36755 D67 0.30300 0.00013 0.00000 0.01794 0.01794 0.32094 D68 -2.86047 0.00029 0.00000 0.02974 0.02974 -2.83073 D69 -0.01238 -0.00001 0.00000 -0.00005 -0.00005 -0.01243 D70 -3.13746 -0.00005 0.00000 -0.00271 -0.00272 -3.14017 D71 3.10020 0.00008 0.00000 0.00463 0.00464 3.10484 D72 -0.02487 0.00005 0.00000 0.00197 0.00197 -0.02290 D73 2.84636 0.00001 0.00000 0.00189 0.00189 2.84825 D74 -0.29833 0.00004 0.00000 0.00331 0.00331 -0.29501 D75 -0.31252 0.00006 0.00000 0.00470 0.00470 -0.30782 D76 2.82598 0.00008 0.00000 0.00613 0.00612 2.83210 D77 3.12487 0.00004 0.00000 0.00219 0.00219 3.12706 D78 -0.03929 0.00013 0.00000 0.00607 0.00607 -0.03322 D79 -0.01365 0.00002 0.00000 0.00078 0.00077 -0.01287 D80 3.10537 0.00010 0.00000 0.00466 0.00466 3.11003 D81 -3.12819 -0.00005 0.00000 -0.00251 -0.00251 -3.13069 D82 0.00702 -0.00008 0.00000 -0.00372 -0.00372 0.00330 D83 0.01037 -0.00003 0.00000 -0.00112 -0.00111 0.00926 D84 -3.13761 -0.00006 0.00000 -0.00233 -0.00233 -3.13993 D85 0.00699 0.00001 0.00000 0.00045 0.00045 0.00744 D86 3.13807 0.00004 0.00000 0.00160 0.00160 3.13967 D87 -3.11220 -0.00008 0.00000 -0.00345 -0.00345 -3.11565 D88 0.01887 -0.00005 0.00000 -0.00230 -0.00230 0.01657 D89 3.14101 -0.00003 0.00000 -0.00120 -0.00120 3.13980 D90 0.00305 -0.00003 0.00000 -0.00136 -0.00136 0.00168 D91 0.00982 -0.00005 0.00000 -0.00229 -0.00230 0.00753 D92 -3.12813 -0.00005 0.00000 -0.00246 -0.00246 -3.13059 D93 3.13897 0.00002 0.00000 0.00086 0.00086 3.13983 D94 -0.00047 0.00006 0.00000 0.00250 0.00250 0.00203 D95 -0.00627 0.00002 0.00000 0.00103 0.00103 -0.00524 D96 3.13748 0.00006 0.00000 0.00266 0.00266 3.14015 D97 -0.00052 0.00001 0.00000 0.00022 0.00022 -0.00030 D98 -3.13565 0.00003 0.00000 0.00142 0.00142 -3.13423 D99 3.13889 -0.00003 0.00000 -0.00142 -0.00142 3.13747 D100 0.00376 -0.00001 0.00000 -0.00022 -0.00022 0.00354 D101 -3.10374 -0.00006 0.00000 -0.00367 -0.00368 -3.10742 D102 0.02393 0.00012 0.00000 0.00430 0.00431 0.02824 D103 -0.00189 0.00000 0.00000 0.00060 0.00060 -0.00129 D104 3.12577 0.00018 0.00000 0.00858 0.00859 3.13437 D105 -0.02753 0.00011 0.00000 0.00514 0.00513 -0.02239 D106 3.10060 0.00008 0.00000 0.00367 0.00366 3.10427 D107 -3.12874 0.00002 0.00000 0.00069 0.00070 -3.12804 D108 -0.00061 -0.00001 0.00000 -0.00078 -0.00077 -0.00138 D109 -3.14080 -0.00003 0.00000 -0.00143 -0.00143 3.14095 D110 0.00323 0.00000 0.00000 -0.00015 -0.00015 0.00308 D111 0.01481 -0.00022 0.00000 -0.00951 -0.00950 0.00531 D112 -3.12434 -0.00018 0.00000 -0.00822 -0.00821 -3.13256 D113 -3.14109 0.00003 0.00000 0.00112 0.00113 -3.13996 D114 -0.00174 0.00005 0.00000 0.00207 0.00207 0.00034 D115 -0.00193 -0.00000 0.00000 -0.00017 -0.00016 -0.00210 D116 3.13741 0.00002 0.00000 0.00078 0.00078 3.13820 D117 -0.00060 -0.00000 0.00000 0.00001 0.00001 -0.00059 D118 3.14034 -0.00002 0.00000 -0.00061 -0.00062 3.13972 D119 -3.13990 -0.00002 0.00000 -0.00096 -0.00096 -3.14086 D120 0.00103 -0.00004 0.00000 -0.00159 -0.00159 -0.00055 D121 3.13020 -0.00002 0.00000 -0.00100 -0.00100 3.12920 D122 0.00188 0.00001 0.00000 0.00047 0.00047 0.00235 D123 -0.01075 -0.00001 0.00000 -0.00039 -0.00039 -0.01114 D124 -3.13907 0.00002 0.00000 0.00108 0.00108 -3.13799 Item Value Threshold Converged? Maximum Force 0.005024 0.000002 NO RMS Force 0.000734 0.000001 NO Maximum Displacement 0.248608 0.000006 NO RMS Displacement 0.056268 0.000004 NO Predicted change in Energy=-4.371966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.990430 7.875526 6.638950 2 9 0 -1.986828 10.852502 2.914275 3 9 0 2.347039 9.527031 -0.050559 4 8 0 1.072274 8.365754 4.437122 5 7 0 1.127276 11.128293 5.069879 6 7 0 2.174835 10.846535 5.872087 7 7 0 2.720226 12.477844 4.414282 8 7 0 -0.490766 7.356854 6.479194 9 7 0 3.756026 4.330700 12.042721 10 6 0 3.104527 11.680155 5.446281 11 6 0 1.472983 12.098573 4.204139 12 6 0 -0.097022 10.358210 5.151796 13 6 0 -0.064690 9.149366 4.181127 14 6 0 -1.356850 8.294602 4.353666 15 6 0 -1.339099 7.078504 3.417947 16 6 0 -1.480533 7.831179 5.781393 17 6 0 -2.211057 7.203820 8.013462 18 6 0 -0.884257 7.000505 7.754611 19 6 0 2.968139 4.782275 11.324306 20 6 0 0.109373 6.438816 8.687406 21 6 0 -0.141993 6.390378 10.065085 22 6 0 0.790108 5.845126 10.933296 23 6 0 1.997020 5.346974 10.426783 24 6 0 2.264795 5.399323 9.054325 25 6 0 1.323197 5.943220 8.194002 26 6 0 0.055481 9.662574 2.749660 27 6 0 1.164007 9.339804 1.967165 28 6 0 1.270325 9.851580 0.682760 29 6 0 0.312344 10.686642 0.129824 30 6 0 -0.797122 11.016448 0.901180 31 6 0 -0.903216 10.501962 2.182493 32 1 0 4.086715 11.718811 5.895942 33 1 0 0.790365 12.488810 3.461313 34 1 0 0.958866 7.978164 5.322180 35 1 0 -2.219998 8.922890 4.119762 36 1 0 -2.765151 6.980091 8.913081 37 1 0 -1.064345 6.796561 10.466301 38 1 0 0.594749 5.810075 11.999113 39 1 0 3.202350 5.012586 8.670695 40 1 0 1.518803 5.981847 7.128676 41 1 0 1.938346 8.697227 2.365550 42 1 0 0.438693 11.065585 -0.877257 43 1 0 -1.579245 11.665910 0.526113 44 1 0 -0.945763 11.006425 4.928785 45 1 0 -0.177444 10.008735 6.182652 46 1 0 -0.454604 6.470584 3.618588 47 1 0 -2.231051 6.468338 3.573940 48 1 0 -1.316760 7.399295 2.373868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.872659 0.000000 3 F 8.715824 5.415674 0.000000 4 O 4.646927 4.226237 4.807585 0.000000 5 N 5.477041 3.797411 5.501886 2.834613 0.000000 6 N 6.007906 5.105695 6.070295 3.070674 1.349187 7 N 7.664337 5.200780 5.364827 4.430073 2.188284 8 N 2.557902 5.212140 7.443150 2.762432 4.339122 9 N 9.342440 12.603285 13.237618 9.018278 10.086532 10 C 7.283280 5.746126 5.951890 4.016679 2.087044 11 C 6.609424 3.897015 5.047698 3.761487 1.345534 12 C 4.092329 2.970217 5.807650 2.418241 1.448670 13 C 4.027843 2.863599 4.885309 1.404374 2.475240 14 C 2.840199 3.001928 5.885140 2.431598 3.835837 15 C 3.706345 3.862162 5.622583 2.917267 5.021222 16 C 1.736997 4.195842 7.178989 2.934221 4.263552 17 C 1.716943 6.274143 9.549974 4.992050 5.933856 18 C 2.538961 6.283502 8.817329 4.086276 5.319087 19 C 8.186899 11.494694 12.340423 7.991805 9.098274 20 C 3.983602 7.563314 9.533953 4.764996 6.009478 21 C 4.696558 8.628329 10.879345 6.086915 7.000783 22 C 6.070947 9.853420 11.688693 6.973770 7.899696 23 C 6.753954 10.130136 11.285836 6.770837 7.929472 24 C 6.291502 9.247360 9.997182 5.616083 7.070421 25 C 4.975879 7.933022 9.047914 4.477252 6.056691 26 C 5.253351 2.369399 3.620889 2.358630 2.946268 27 C 6.420984 3.621193 2.346451 2.656666 3.581463 28 C 7.585184 4.073150 1.342536 4.042540 4.571354 29 C 7.821727 3.614813 2.348877 4.951447 5.026263 30 C 6.899130 2.344105 3.606927 4.798301 4.592806 31 C 5.578050 1.353735 4.062164 3.680936 3.584995 32 H 8.087575 6.821198 6.572005 4.738987 3.128797 33 H 6.758268 3.269488 4.850631 4.246324 2.133542 34 H 4.164295 4.768327 5.761279 0.972839 3.164701 35 H 2.834933 2.287131 6.214048 3.354127 4.119559 36 H 2.454430 7.182411 10.628652 6.056410 6.865039 37 H 4.418436 8.621759 11.388474 6.586236 7.258682 38 H 6.771332 10.706301 12.731099 7.996452 8.751075 39 H 7.118633 9.704049 9.857588 5.805524 7.394166 40 H 4.915184 7.333070 8.049580 3.623102 5.556784 41 H 6.574950 4.511463 2.587120 2.269662 3.725763 42 H 8.856000 4.506026 2.586961 5.994425 5.987195 43 H 7.329750 2.555597 4.508111 5.763468 5.316023 44 H 4.111916 2.272830 6.150205 3.359664 2.081406 45 H 3.559730 3.829895 6.742253 2.703342 2.047917 46 H 4.186510 4.695208 5.536580 2.567688 5.128630 47 H 3.457039 4.440237 6.591776 3.906050 5.935602 48 H 4.606397 3.558886 4.881447 3.301294 5.210299 6 7 8 9 10 6 N 0.000000 7 N 2.254732 0.000000 8 N 4.433044 6.387399 0.000000 9 N 9.112244 11.209011 7.625332 0.000000 10 C 1.319303 1.359786 5.716990 9.897069 0.000000 11 C 2.200511 1.320463 5.613919 11.269229 2.092828 12 C 2.432821 3.601897 3.305322 9.932860 3.476231 13 C 3.279512 4.346134 2.945463 9.981086 4.248464 14 C 4.614192 5.841724 2.479384 10.048661 5.706108 15 C 5.706890 6.828153 3.188790 10.387370 6.710823 16 C 4.739442 6.411463 1.300596 8.881393 5.995806 17 C 6.090231 8.067651 2.310152 7.752150 7.408336 18 C 5.262498 7.358759 1.381488 6.859152 6.567946 19 C 8.193368 10.345612 6.485954 1.157931 9.063693 20 C 5.623179 7.845126 2.465595 5.385199 6.851823 21 C 6.542650 8.785279 3.730192 4.831963 7.736601 22 C 7.248958 9.498203 4.874934 3.510125 8.337352 23 C 7.142971 9.355346 5.080566 2.595799 8.132721 24 C 6.309266 8.476017 4.249275 3.506599 7.291912 25 C 5.491727 7.677192 2.868691 4.830271 6.605720 26 C 3.955120 4.218717 4.418615 11.335074 4.543026 27 C 4.305859 4.272878 5.198920 11.546710 4.620293 28 C 5.360708 4.787873 6.551622 12.872744 5.422096 29 C 6.038877 5.230954 7.214359 13.934636 6.086713 30 C 5.794076 5.181630 6.678377 13.768236 6.026717 31 C 4.817285 4.691942 5.340736 12.530647 5.301175 32 H 2.101599 2.153773 6.349817 9.616467 1.080917 33 H 3.228879 2.152355 6.089818 12.206166 3.154262 34 H 3.163626 4.916685 1.956052 8.142099 4.280655 35 H 5.107408 6.093460 3.318077 10.935006 6.141070 36 H 6.971406 8.975179 3.352399 7.703224 8.280243 37 H 6.928302 9.122877 4.066932 5.639286 8.150434 38 H 8.087215 10.320196 5.834413 3.490577 9.148575 39 H 6.551561 8.606949 4.892584 3.484549 7.406949 40 H 5.067009 7.142082 2.520087 5.646175 6.149447 41 H 4.119617 4.370549 4.961779 10.771173 4.443956 42 H 6.972504 5.932980 8.290715 14.942865 6.889957 43 H 6.583611 5.853421 7.429127 14.659560 6.793083 44 H 3.263973 3.983625 3.991260 10.829599 4.138426 45 H 2.516263 4.197633 2.686742 9.058294 3.755958 46 H 5.580426 6.841041 2.994971 9.657873 6.568677 47 H 6.622834 7.831697 3.501222 10.589374 7.690065 48 H 6.025963 6.800897 4.187812 11.341788 6.878464 11 12 13 14 15 11 C 0.000000 12 C 2.528207 0.000000 13 C 3.326077 1.550660 0.000000 14 C 4.743470 2.546106 1.558868 0.000000 15 C 5.807494 3.912219 2.548535 1.534528 0.000000 16 C 5.424171 2.948962 2.510593 1.506142 2.484431 17 C 7.213994 4.754835 4.804044 3.913258 4.679185 18 C 6.644752 4.320714 4.249598 3.669395 4.361149 19 C 10.317969 8.864883 8.904749 8.923665 9.291689 20 C 7.347922 5.282498 5.261552 4.937110 5.502224 21 C 8.339205 6.315546 6.499150 6.141845 6.789037 22 C 9.211595 7.387873 7.565743 7.341723 7.907921 23 C 9.196739 7.571194 7.597174 7.537885 7.953091 24 C 8.308503 6.737838 6.575513 6.602662 6.897569 25 C 7.336880 5.546546 5.320599 5.240213 5.584567 26 C 3.171578 2.505479 1.525425 2.537491 3.011458 27 C 3.565154 3.573404 2.539211 3.625266 3.672028 28 C 4.182123 4.700914 3.809717 4.775121 4.688314 29 C 4.465498 5.049322 4.349533 5.133119 5.153415 30 C 4.151373 4.357884 3.844542 4.431862 4.704812 31 C 3.504645 3.080158 2.554835 3.129251 3.665570 32 H 3.136560 4.461910 5.174630 6.613337 7.557272 33 H 1.081685 2.860883 3.521525 4.795645 5.814457 34 H 4.300245 2.609320 1.929089 2.529959 3.117071 35 H 4.871364 2.762655 2.168043 1.092923 2.161084 36 H 8.144616 5.716455 5.864267 4.949699 5.678010 37 H 8.588599 6.470318 6.785161 6.300317 7.059339 38 H 10.053761 8.249232 8.526818 8.272513 8.887356 39 H 8.552897 7.200292 6.924068 7.084820 7.244594 40 H 6.780071 5.066705 4.607459 4.617240 4.810382 41 H 3.894370 3.829458 2.740967 3.869500 3.803873 42 H 5.287476 6.094001 5.432544 6.185861 6.124226 43 H 4.799079 5.030309 4.688923 5.105422 5.428137 44 H 2.751042 1.090999 2.187224 2.802452 4.226807 45 H 3.317505 1.091450 2.181130 2.770278 4.192766 46 H 5.977685 4.194309 2.764843 2.163661 1.091859 47 H 6.768793 4.709014 3.499959 2.169664 1.091886 48 H 5.763312 4.237903 2.810092 2.173196 1.092478 16 17 18 19 20 16 C 0.000000 17 C 2.430922 0.000000 18 C 2.222421 1.367019 0.000000 19 C 7.733718 6.606788 5.701248 0.000000 20 C 3.593242 2.534528 1.474077 4.227282 0.000000 21 C 4.713557 3.025206 2.502299 3.720827 1.401261 22 C 5.970119 4.402099 3.773915 2.454865 2.420721 23 C 6.312234 5.194218 4.263381 1.437883 2.789401 24 C 5.536559 4.936887 3.764248 2.455251 2.420954 25 C 4.152827 3.756682 2.486719 3.721886 1.400868 26 C 3.860667 6.236208 5.746239 10.287150 6.756652 27 C 4.880356 7.246461 6.569798 10.563241 7.395243 28 C 6.135576 8.536384 7.923505 11.908943 8.778902 29 C 6.580905 8.980499 8.553178 12.931792 9.556016 30 C 5.867662 8.192674 7.943860 12.715489 9.077541 31 C 4.518679 6.825569 6.580962 11.457529 7.736174 32 H 6.791248 8.033117 7.101241 8.878845 7.175644 33 H 5.677436 7.593532 7.166468 11.223193 8.023605 34 H 2.486594 4.229778 3.204628 7.090586 3.796837 35 H 2.121240 4.256312 4.323413 9.796271 5.697365 36 H 3.490282 1.079994 2.209124 6.596591 2.933734 37 H 4.815808 2.738106 2.725304 4.588513 2.161032 38 H 6.859424 5.069565 4.649772 2.672961 3.405629 39 H 6.182388 5.876941 4.635880 2.673864 3.406011 40 H 3.772429 4.023422 2.684056 4.598136 2.150570 41 H 4.909863 7.165663 6.315689 9.830902 6.957832 42 H 7.647380 10.048846 9.632457 13.955509 10.630062 43 H 6.506372 8.738984 8.631350 13.589117 9.837716 44 H 3.330932 5.057273 4.902700 9.744812 6.008627 45 H 2.569203 3.918546 3.467000 7.977919 4.370399 46 H 2.753447 4.789330 4.191909 8.599049 5.100195 47 H 2.700641 4.500077 4.424372 9.483806 5.623699 48 H 3.438687 5.713406 5.412808 10.262529 6.543481 21 22 23 24 25 21 C 0.000000 22 C 1.385605 0.000000 23 C 2.407258 1.400481 0.000000 24 C 2.792213 2.429810 1.399316 0.000000 25 C 2.418199 2.792407 2.407251 1.386573 0.000000 26 C 8.016341 9.060049 9.018436 7.924972 6.714280 27 C 8.716712 9.630373 9.391578 8.183334 7.094760 28 C 10.099633 11.016159 10.759439 9.533869 8.467398 29 C 10.833916 11.848357 11.720817 10.555308 9.410253 30 C 10.286247 11.397597 11.431853 10.363454 9.133381 31 C 8.922995 10.056342 10.146604 9.126625 7.866212 32 H 7.978466 8.410870 8.092938 7.295937 6.802614 33 H 9.037145 9.998454 10.048861 9.149675 8.094876 34 H 5.121338 6.005244 5.835914 4.720675 3.538516 35 H 6.788122 8.059629 8.387427 7.541804 6.167017 36 H 2.925036 4.243734 5.257055 5.274384 4.278640 37 H 1.084754 2.135956 3.387449 3.876741 3.404686 38 H 2.149419 1.084140 2.157092 3.410213 3.876498 39 H 3.876501 3.410483 2.156033 1.084318 2.150472 40 H 3.398182 3.876186 3.392530 2.145684 1.083823 41 H 8.302542 9.102703 8.729897 7.464747 6.475632 42 H 11.913422 12.917657 12.763707 11.579183 10.455081 43 H 10.994950 12.157501 12.277699 11.259536 9.998494 44 H 6.952375 8.105949 8.421243 7.665987 6.437846 45 H 5.307265 6.390651 6.668805 5.954638 4.777643 46 H 6.454571 7.446171 7.322873 6.171706 4.936912 47 H 6.819473 7.979719 8.129914 7.168685 5.852641 48 H 7.845560 8.950874 8.946653 7.839383 6.554654 26 27 28 29 30 26 C 0.000000 27 C 1.394743 0.000000 28 C 2.404921 1.386692 0.000000 29 C 2.824577 2.432103 1.385928 0.000000 30 C 2.444746 2.791682 2.383057 1.390927 0.000000 31 C 1.394758 2.381258 2.719646 2.392727 1.384815 32 H 5.511628 5.444004 6.212557 6.968455 7.020884 33 H 3.005681 3.505471 3.860790 3.817740 3.352946 34 H 3.204872 3.626606 5.013074 5.891894 5.644458 35 H 2.757194 4.032243 4.985760 5.044124 4.094732 36 H 7.289680 8.321795 9.605659 10.017740 9.184545 37 H 8.307502 9.147073 10.511969 11.129724 10.458029 38 H 10.034189 10.650024 12.035365 12.835135 12.337250 39 H 8.159892 8.235106 9.537069 10.653335 10.602240 40 H 5.904647 6.167897 7.522394 8.519072 8.336212 41 H 2.150492 1.082227 2.147223 3.405896 3.873751 42 H 3.907661 3.405163 2.144545 1.083408 2.166216 43 H 3.410256 3.874640 3.381772 2.166592 1.083602 44 H 2.749002 3.999993 4.926808 4.971431 4.030359 45 H 3.458253 4.474068 5.689424 6.110334 5.412340 46 H 3.347242 3.685041 4.798500 5.525834 5.307213 47 H 4.013828 4.727945 5.662586 6.010398 5.466727 48 H 2.673331 3.175719 3.945447 4.300740 3.939876 31 32 33 34 35 31 C 0.000000 32 H 6.337967 0.000000 33 H 2.907088 4.169681 0.000000 34 H 4.437853 4.909693 4.882331 0.000000 35 H 2.824959 7.123666 4.712922 3.527534 0.000000 36 H 7.821201 8.860398 8.526984 5.268683 5.200728 37 H 9.076201 8.464640 9.214744 5.652570 6.792302 38 H 10.982883 9.184535 10.841485 7.029554 8.927295 39 H 9.438522 7.311280 9.425989 5.004041 8.087233 40 H 7.124770 6.405198 7.504715 2.749953 5.628671 41 H 3.371209 5.119484 4.110311 3.196575 4.518850 42 H 3.388283 7.720815 4.579567 6.945198 6.052270 43 H 2.134335 7.806469 3.861038 6.560773 4.566074 44 H 2.792564 5.173850 2.713869 3.598991 2.572802 45 H 4.095276 4.603217 3.806982 2.480894 3.099452 46 H 4.302980 7.304369 6.147661 2.678230 3.062939 47 H 4.468713 8.536588 6.737042 3.938463 2.514532 48 H 3.135950 7.762780 5.614773 3.769099 2.487032 36 37 38 39 40 36 H 0.000000 37 H 2.310610 0.000000 38 H 4.709720 2.464804 0.000000 39 H 6.288155 4.960992 4.302782 0.000000 40 H 4.746878 4.298389 4.960296 2.480246 0.000000 41 H 8.242669 8.845950 10.146252 7.411420 5.498789 42 H 11.081814 12.213107 13.908474 11.637869 9.544947 43 H 9.680109 11.080750 13.063184 11.552688 9.246638 44 H 5.949466 6.957089 8.908690 8.193585 6.013318 45 H 4.829509 5.427182 7.215002 6.524943 4.470800 46 H 5.799127 6.882529 8.471754 6.404908 4.056343 47 H 5.390137 6.998112 8.910780 7.590651 5.189820 48 H 6.710803 8.118773 9.941068 8.109795 5.714699 41 42 43 44 45 41 H 0.000000 42 H 4.286476 0.000000 43 H 4.956819 2.530199 0.000000 44 H 4.496738 5.969115 4.496636 0.000000 45 H 4.557070 7.165114 6.058688 1.777043 0.000000 46 H 3.500608 6.490350 6.149767 4.746757 4.378328 47 H 4.879757 6.933640 6.060434 4.907321 4.853565 48 H 3.504342 5.205104 4.656941 4.435834 4.755424 46 47 48 46 H 0.000000 47 H 1.777010 0.000000 48 H 1.776273 1.772790 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2362352 0.0729709 0.0653169 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.4058023367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.035383 -0.013466 0.018231 Rot= 1.000000 0.000570 0.000448 -0.000582 Ang= 0.11 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= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2705 2562. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2382 70. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88290439 A.U. after 11 cycles NFock= 11 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 0.000963350 -0.000375151 -0.000461108 2 9 -0.000017727 -0.000540361 -0.000094848 3 9 0.000821982 -0.000298277 -0.000454355 4 8 0.002620268 0.002253941 -0.002630532 5 7 0.002955624 0.000711619 0.001089111 6 7 -0.000396404 -0.001376570 0.001210466 7 7 0.000790244 0.001506284 -0.000676597 8 7 -0.000808615 -0.000990100 0.001457303 9 7 -0.000183049 -0.000175114 0.000192477 10 6 -0.002687694 0.000005687 -0.001439723 11 6 0.000017854 -0.000472061 0.000572891 12 6 -0.000470627 -0.000105441 -0.000517132 13 6 -0.000426085 0.000330748 0.000192723 14 6 0.000565652 -0.000058145 -0.000585924 15 6 -0.000218398 0.000065801 -0.000070063 16 6 -0.002515148 0.001110140 0.000043401 17 6 0.000444692 -0.000027744 -0.000162950 18 6 0.000156429 -0.000202444 0.000699219 19 6 0.000565195 0.000272084 -0.000300319 20 6 0.000208006 -0.000111687 0.000007300 21 6 -0.000123557 0.000091676 -0.000331944 22 6 0.000455970 -0.000232154 0.000078706 23 6 -0.000682362 0.000067013 0.000084072 24 6 0.000387036 -0.000224518 0.000281795 25 6 -0.000486031 0.000303331 0.000119392 26 6 -0.000025514 -0.000683341 0.000289561 27 6 -0.000123819 -0.000166894 0.000178100 28 6 -0.001270373 0.000465163 0.000937831 29 6 0.000535607 -0.000152568 -0.000333164 30 6 -0.000098397 -0.000045430 0.000155140 31 6 -0.000554911 -0.000253868 0.000237796 32 1 -0.000235737 -0.000067040 -0.000071642 33 1 0.000402374 0.000252997 -0.000008654 34 1 -0.000744081 -0.001338781 0.000849195 35 1 -0.000182331 0.000282310 -0.000218880 36 1 -0.000043152 0.000056923 -0.000128253 37 1 0.000029595 -0.000051994 -0.000014732 38 1 -0.000008290 0.000005694 -0.000089135 39 1 -0.000099480 0.000031419 0.000026096 40 1 0.000093623 -0.000109900 0.000001021 41 1 0.000093233 -0.000098188 0.000022543 42 1 -0.000142978 0.000046473 0.000052611 43 1 0.000041612 -0.000005694 -0.000049808 44 1 0.000336946 0.000370360 0.000008261 45 1 0.000178677 0.000044364 -0.000217541 46 1 -0.000014090 -0.000033903 -0.000007838 47 1 -0.000062539 -0.000103770 -0.000009843 48 1 -0.000042579 0.000027108 0.000087973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955624 RMS 0.000709896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511661 RMS 0.000575364 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= -2.47D-04 DEPred=-4.37D-04 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 5.0454D-01 7.3750D-01 Trust test= 5.65D-01 RLast= 2.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00219 0.00274 0.00309 0.00518 0.00692 Eigenvalues --- 0.01019 0.01106 0.01249 0.01283 0.01473 Eigenvalues --- 0.01574 0.01604 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 --- 0.02214 0.02216 0.02227 0.02238 0.02242 Eigenvalues --- 0.02253 0.02265 0.02268 0.02281 0.02368 Eigenvalues --- 0.02462 0.02521 0.02559 0.04251 0.04456 Eigenvalues --- 0.04646 0.05094 0.05388 0.05599 0.05658 Eigenvalues --- 0.05792 0.06505 0.07303 0.09349 0.12577 Eigenvalues --- 0.15313 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 0.16382 Eigenvalues --- 0.17200 0.17461 0.18356 0.21964 0.22086 Eigenvalues --- 0.22379 0.22871 0.23424 0.23547 0.23672 Eigenvalues --- 0.23840 0.24484 0.24541 0.24699 0.24969 Eigenvalues --- 0.24987 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.26446 0.27543 0.29000 0.29021 Eigenvalues --- 0.30702 0.31175 0.32849 0.33724 0.34476 Eigenvalues --- 0.34536 0.34544 0.34575 0.34633 0.34860 Eigenvalues --- 0.35275 0.35381 0.35492 0.35503 0.35530 Eigenvalues --- 0.35549 0.35605 0.35721 0.35785 0.36029 Eigenvalues --- 0.36164 0.38148 0.39775 0.41897 0.42546 Eigenvalues --- 0.43060 0.43199 0.44764 0.45767 0.45954 Eigenvalues --- 0.46725 0.46820 0.46881 0.47039 0.47224 Eigenvalues --- 0.47803 0.48016 0.48160 0.49529 0.52238 Eigenvalues --- 0.52644 0.53810 0.54216 0.56475 0.59397 Eigenvalues --- 0.62309 0.64726 1.29487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.35672692D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96504 0.03496 Iteration 1 RMS(Cart)= 0.07023064 RMS(Int)= 0.00090921 Iteration 2 RMS(Cart)= 0.00163219 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28245 -0.00098 0.00007 -0.00343 -0.00336 3.27909 R2 3.24455 0.00016 0.00009 -0.00163 -0.00154 3.24301 R3 2.55819 -0.00018 0.00011 -0.00247 -0.00236 2.55583 R4 2.53703 0.00098 -0.00023 0.00587 0.00564 2.54266 R5 2.65388 0.00068 -0.00020 0.00515 0.00494 2.65883 R6 1.83840 0.00139 -0.00008 0.00340 0.00332 1.84172 R7 2.54959 -0.00126 -0.00010 0.00039 0.00029 2.54989 R8 2.54269 0.00037 0.00020 -0.00352 -0.00332 2.53938 R9 2.73759 0.00098 -0.00024 0.00661 0.00637 2.74396 R10 2.49312 0.00005 -0.00002 0.00043 0.00041 2.49353 R11 2.56962 -0.00008 -0.00003 0.00040 0.00038 2.57000 R12 2.49531 -0.00076 -0.00028 0.00492 0.00463 2.49995 R13 2.45777 0.00131 -0.00005 0.00253 0.00248 2.46025 R14 2.61063 0.00013 -0.00004 0.00095 0.00091 2.61155 R15 2.18817 0.00006 -0.00004 0.00093 0.00089 2.18906 R16 2.04264 -0.00024 -0.00005 0.00051 0.00046 2.04309 R17 2.04409 -0.00016 0.00001 -0.00042 -0.00041 2.04368 R18 2.93032 0.00062 -0.00000 0.00158 0.00158 2.93191 R19 2.06169 -0.00004 0.00007 -0.00149 -0.00142 2.06026 R20 2.06254 -0.00023 0.00003 -0.00108 -0.00105 2.06149 R21 2.94583 0.00163 0.00010 0.00222 0.00232 2.94815 R22 2.88264 -0.00152 -0.00009 -0.00174 -0.00183 2.88080 R23 2.89984 0.00003 -0.00000 0.00007 0.00007 2.89991 R24 2.84620 0.00174 0.00001 0.00355 0.00356 2.84976 R25 2.06533 0.00035 0.00005 -0.00036 -0.00031 2.06502 R26 2.06332 0.00000 -0.00002 0.00045 0.00043 2.06374 R27 2.06337 0.00011 0.00004 -0.00053 -0.00049 2.06288 R28 2.06448 -0.00008 -0.00001 -0.00004 -0.00004 2.06444 R29 2.58329 -0.00048 -0.00002 -0.00027 -0.00029 2.58300 R30 2.04089 -0.00010 -0.00003 0.00044 0.00041 2.04130 R31 2.78560 0.00018 0.00001 0.00012 0.00013 2.78573 R32 2.71720 0.00015 0.00007 -0.00110 -0.00104 2.71617 R33 2.64800 -0.00017 -0.00009 0.00161 0.00152 2.64952 R34 2.64726 -0.00021 -0.00011 0.00183 0.00173 2.64898 R35 2.61841 0.00026 0.00001 0.00027 0.00027 2.61869 R36 2.04989 -0.00005 0.00002 -0.00059 -0.00056 2.04932 R37 2.64653 -0.00036 -0.00009 0.00120 0.00111 2.64763 R38 2.04873 -0.00009 0.00000 -0.00022 -0.00022 2.04851 R39 2.64432 -0.00021 -0.00007 0.00107 0.00100 2.64532 R40 2.62024 0.00030 0.00002 0.00002 0.00004 2.62028 R41 2.04906 -0.00011 -0.00001 -0.00009 -0.00009 2.04897 R42 2.04813 0.00001 0.00000 -0.00006 -0.00005 2.04807 R43 2.63568 -0.00050 -0.00005 0.00027 0.00021 2.63590 R44 2.63571 -0.00029 -0.00001 -0.00030 -0.00031 2.63540 R45 2.62047 -0.00030 0.00001 -0.00076 -0.00075 2.61972 R46 2.04511 0.00013 0.00001 0.00004 0.00005 2.04517 R47 2.61902 -0.00011 0.00001 -0.00030 -0.00030 2.61873 R48 2.62847 0.00026 0.00001 0.00015 0.00016 2.62863 R49 2.04734 -0.00005 -0.00001 0.00007 0.00007 2.04741 R50 2.61692 0.00001 -0.00003 0.00060 0.00057 2.61749 R51 2.04771 -0.00002 0.00001 -0.00018 -0.00018 2.04753 A1 1.56146 0.00069 -0.00003 0.00239 0.00237 1.56383 A2 1.86896 -0.00021 0.00032 -0.00743 -0.00710 1.86186 A3 1.91099 0.00091 0.00009 0.00069 0.00078 1.91177 A4 2.10778 -0.00047 -0.00027 0.00427 0.00399 2.11177 A5 2.26120 -0.00042 0.00017 -0.00432 -0.00416 2.25703 A6 1.79598 -0.00179 -0.00031 0.00089 0.00057 1.79655 A7 1.79183 -0.00167 -0.00021 -0.00063 -0.00084 1.79098 A8 1.95265 0.00096 0.00013 0.00052 0.00065 1.95330 A9 2.00035 0.00212 0.00036 -0.00080 -0.00044 1.99990 A10 2.12781 -0.00113 -0.00018 0.00002 -0.00016 2.12765 A11 2.15501 -0.00099 -0.00019 0.00078 0.00059 2.15560 A12 1.92560 0.00043 0.00007 -0.00012 -0.00005 1.92555 A13 2.14108 0.00024 0.00004 0.00058 0.00061 2.14169 A14 2.21648 -0.00067 -0.00011 -0.00052 -0.00064 2.21584 A15 1.94055 0.00150 0.00010 0.00284 0.00294 1.94349 A16 1.90717 -0.00066 0.00015 -0.00387 -0.00372 1.90344 A17 1.86073 -0.00064 -0.00025 0.00050 0.00025 1.86098 A18 1.92991 0.00009 -0.00009 0.00512 0.00504 1.93495 A19 1.92106 -0.00059 -0.00004 -0.00281 -0.00284 1.91822 A20 1.90285 0.00026 0.00012 -0.00209 -0.00197 1.90087 A21 1.91533 -0.00065 0.00011 -0.00126 -0.00115 1.91419 A22 1.92298 0.00194 0.00022 0.00745 0.00767 1.93065 A23 1.87025 -0.00088 -0.00027 -0.00206 -0.00232 1.86794 A24 1.91866 -0.00018 0.00019 -0.00211 -0.00192 1.91673 A25 1.90369 0.00146 -0.00006 0.00429 0.00422 1.90791 A26 1.93226 -0.00170 -0.00021 -0.00630 -0.00650 1.92575 A27 1.93634 -0.00062 -0.00006 0.00270 0.00260 1.93895 A28 1.91952 0.00251 0.00035 0.00897 0.00930 1.92883 A29 1.89203 -0.00080 -0.00015 -0.00466 -0.00479 1.88725 A30 1.91255 -0.00086 -0.00005 0.00216 0.00206 1.91461 A31 1.91156 0.00050 0.00001 -0.00419 -0.00418 1.90738 A32 1.89115 -0.00074 -0.00010 -0.00531 -0.00539 1.88576 A33 1.91618 0.00005 -0.00013 0.00284 0.00271 1.91889 A34 1.92441 0.00008 0.00013 -0.00240 -0.00226 1.92215 A35 1.92868 -0.00010 -0.00004 0.00027 0.00023 1.92891 A36 1.90113 -0.00006 0.00005 -0.00115 -0.00110 1.90003 A37 1.89921 0.00003 -0.00008 0.00173 0.00165 1.90086 A38 1.89371 -0.00001 0.00006 -0.00131 -0.00125 1.89246 A39 1.98881 -0.00114 -0.00006 -0.00179 -0.00187 1.98693 A40 2.13120 -0.00064 -0.00014 0.00075 0.00059 2.13178 A41 2.16315 0.00178 0.00019 0.00094 0.00110 2.16425 A42 1.92535 0.00017 0.00004 -0.00068 -0.00065 1.92470 A43 2.11181 -0.00020 0.00007 -0.00201 -0.00194 2.10987 A44 2.24577 0.00003 -0.00012 0.00272 0.00260 2.24837 A45 1.99644 -0.00068 -0.00008 -0.00042 -0.00051 1.99593 A46 2.08347 0.00042 0.00003 0.00059 0.00062 2.08409 A47 2.20320 0.00026 0.00005 -0.00016 -0.00011 2.20309 A48 2.11111 -0.00009 0.00006 -0.00141 -0.00135 2.10976 A49 2.08977 0.00025 0.00002 0.00031 0.00033 2.09010 A50 2.08230 -0.00015 -0.00008 0.00110 0.00103 2.08333 A51 2.10479 0.00007 0.00005 -0.00075 -0.00070 2.10409 A52 2.09813 -0.00003 -0.00010 0.00198 0.00188 2.10001 A53 2.08012 -0.00005 0.00005 -0.00119 -0.00114 2.07897 A54 2.08642 0.00003 0.00009 -0.00168 -0.00160 2.08482 A55 2.10308 -0.00004 0.00010 -0.00216 -0.00206 2.10102 A56 2.09364 0.00001 -0.00019 0.00385 0.00366 2.09731 A57 2.08975 0.00016 0.00006 -0.00085 -0.00079 2.08897 A58 2.09170 -0.00015 0.00012 -0.00284 -0.00272 2.08899 A59 2.10173 -0.00001 -0.00019 0.00369 0.00350 2.10523 A60 2.08666 -0.00003 0.00014 -0.00290 -0.00276 2.08390 A61 2.09338 0.00003 -0.00018 0.00380 0.00362 2.09700 A62 2.10314 0.00000 0.00004 -0.00091 -0.00086 2.10228 A63 2.10441 0.00009 -0.00001 0.00056 0.00054 2.10495 A64 2.08286 0.00009 -0.00011 0.00261 0.00251 2.08536 A65 2.09589 -0.00018 0.00012 -0.00318 -0.00306 2.09283 A66 2.10741 -0.00019 -0.00012 0.00202 0.00187 2.10928 A67 2.12930 -0.00029 0.00003 -0.00114 -0.00115 2.12815 A68 2.04591 0.00048 0.00009 -0.00042 -0.00036 2.04554 A69 2.08883 -0.00026 -0.00001 -0.00078 -0.00079 2.08804 A70 2.09388 0.00015 -0.00008 0.00224 0.00216 2.09604 A71 2.10045 0.00011 0.00009 -0.00145 -0.00136 2.09909 A72 2.06940 -0.00025 0.00009 -0.00262 -0.00252 2.06688 A73 2.07384 0.00003 -0.00003 0.00058 0.00055 2.07439 A74 2.13994 0.00022 -0.00007 0.00204 0.00197 2.14191 A75 2.06345 -0.00014 0.00006 -0.00149 -0.00143 2.06201 A76 2.09554 0.00022 -0.00013 0.00341 0.00328 2.09882 A77 2.12419 -0.00008 0.00007 -0.00191 -0.00185 2.12235 A78 2.07845 -0.00006 -0.00001 0.00004 0.00004 2.07849 A79 2.12456 -0.00003 0.00007 -0.00176 -0.00168 2.12287 A80 2.08017 0.00010 -0.00007 0.00172 0.00165 2.08182 A81 2.07856 -0.00015 0.00008 -0.00198 -0.00191 2.07665 A82 2.05475 0.00040 -0.00001 0.00144 0.00142 2.05617 A83 2.14978 -0.00025 -0.00006 0.00061 0.00055 2.15033 A84 3.14704 -0.00050 -0.00026 -0.01627 -0.01653 3.13051 A85 3.13638 0.00038 0.00028 0.01086 0.01113 3.14751 D1 -0.00357 0.00014 0.00007 0.00617 0.00623 0.00267 D2 3.12888 -0.00022 -0.00030 -0.00601 -0.00630 3.12257 D3 0.00882 -0.00008 -0.00004 -0.00385 -0.00389 0.00493 D4 -3.11062 -0.00004 0.00012 -0.00476 -0.00465 -3.11527 D5 1.15847 0.00052 -0.00185 0.06511 0.06327 1.22173 D6 -0.95653 -0.00007 -0.00230 0.06377 0.06147 -0.89506 D7 -3.05993 0.00141 -0.00201 0.06836 0.06635 -2.99357 D8 0.00730 0.00002 0.00010 -0.00226 -0.00217 0.00514 D9 3.07070 0.00012 0.00000 0.00526 0.00529 3.07598 D10 -0.00785 -0.00011 -0.00017 0.00147 0.00130 -0.00655 D11 3.14132 0.00007 -0.00032 0.00920 0.00888 -3.13298 D12 -3.06227 -0.00023 -0.00003 -0.00746 -0.00747 -3.06974 D13 0.08690 -0.00006 -0.00018 0.00028 0.00011 0.08701 D14 -1.58120 0.00035 -0.00030 0.01507 0.01476 -1.56644 D15 2.56690 -0.00030 -0.00037 0.00939 0.00902 2.57592 D16 0.51282 0.00009 -0.00045 0.01359 0.01314 0.52596 D17 1.46472 0.00055 -0.00044 0.02465 0.02421 1.48894 D18 -0.67036 -0.00010 -0.00050 0.01897 0.01847 -0.65189 D19 -2.72444 0.00029 -0.00058 0.02317 0.02259 -2.70185 D20 -0.00462 0.00007 -0.00000 0.00242 0.00242 -0.00221 D21 3.13057 -0.00001 -0.00001 0.00032 0.00031 3.13088 D22 0.00012 -0.00012 -0.00009 -0.00157 -0.00167 -0.00156 D23 -3.13497 -0.00005 -0.00008 0.00056 0.00048 -3.13449 D24 0.00463 0.00013 0.00015 0.00001 0.00017 0.00480 D25 3.13824 -0.00005 0.00031 -0.00813 -0.00781 3.13043 D26 -0.00276 -0.00015 -0.00008 -0.00664 -0.00671 -0.00947 D27 -3.13501 0.00023 0.00030 0.00580 0.00610 -3.12891 D28 0.00995 0.00008 0.00005 0.00358 0.00363 0.01358 D29 3.13872 0.00006 -0.00004 0.00418 0.00414 -3.14033 D30 0.96554 -0.00113 -0.00257 -0.00016 -0.00274 0.96281 D31 3.08314 0.00074 -0.00210 0.00693 0.00482 3.08796 D32 -1.07842 -0.00054 -0.00228 0.00055 -0.00173 -1.08015 D33 3.08741 -0.00089 -0.00237 0.00037 -0.00199 3.08542 D34 -1.07818 0.00098 -0.00189 0.00746 0.00557 -1.07262 D35 1.04345 -0.00030 -0.00207 0.00108 -0.00099 1.04246 D36 -1.09230 -0.00090 -0.00230 -0.00077 -0.00307 -1.09537 D37 1.02529 0.00098 -0.00183 0.00632 0.00449 1.02979 D38 -3.13626 -0.00030 -0.00201 -0.00005 -0.00206 -3.13832 D39 -1.01339 0.00051 0.00084 0.04206 0.04289 -0.97050 D40 1.10542 0.00070 0.00096 0.05257 0.05356 1.15897 D41 -3.11301 0.00078 0.00096 0.04854 0.04950 -3.06350 D42 -3.12640 0.00019 0.00043 0.04019 0.04061 -3.08579 D43 -1.00759 0.00038 0.00055 0.05070 0.05127 -0.95631 D44 1.05717 0.00046 0.00055 0.04667 0.04722 1.10440 D45 1.05231 -0.00042 0.00051 0.04028 0.04077 1.09308 D46 -3.11207 -0.00023 0.00064 0.05079 0.05144 -3.06063 D47 -1.04731 -0.00015 0.00063 0.04676 0.04738 -0.99992 D48 -0.01316 0.00010 -0.00096 -0.03849 -0.03945 -0.05261 D49 -3.11757 -0.00016 -0.00080 -0.05356 -0.05436 3.11126 D50 2.05917 -0.00038 -0.00101 -0.03883 -0.03983 2.01934 D51 -1.04523 -0.00065 -0.00085 -0.05390 -0.05475 -1.09998 D52 -2.11065 -0.00073 -0.00094 -0.04264 -0.04360 -2.15425 D53 1.06813 -0.00100 -0.00079 -0.05771 -0.05851 1.00962 D54 1.01069 0.00107 -0.00012 0.01155 0.01142 1.02211 D55 3.10539 0.00108 -0.00006 0.01042 0.01035 3.11575 D56 -1.08433 0.00106 0.00008 0.00741 0.00749 -1.07684 D57 -1.11221 -0.00110 -0.00048 -0.00292 -0.00340 -1.11562 D58 0.98249 -0.00109 -0.00042 -0.00405 -0.00447 0.97802 D59 3.07595 -0.00111 -0.00028 -0.00706 -0.00734 3.06862 D60 3.09866 0.00001 -0.00034 0.00477 0.00444 3.10309 D61 -1.08982 0.00002 -0.00028 0.00364 0.00337 -1.08646 D62 1.00364 0.00000 -0.00014 0.00064 0.00050 1.00414 D63 2.38624 0.00004 -0.00066 0.01081 0.01014 2.39639 D64 -0.76543 -0.00036 -0.00108 -0.00262 -0.00371 -0.76913 D65 -1.76396 0.00034 -0.00055 0.02143 0.02089 -1.74307 D66 1.36755 -0.00007 -0.00096 0.00799 0.00704 1.37459 D67 0.32094 0.00001 -0.00063 0.01444 0.01382 0.33476 D68 -2.83073 -0.00040 -0.00104 0.00101 -0.00003 -2.83076 D69 -0.01243 0.00003 0.00000 0.00109 0.00109 -0.01134 D70 -3.14017 0.00005 0.00010 0.00044 0.00054 -3.13964 D71 3.10484 -0.00002 -0.00016 0.00201 0.00184 3.10668 D72 -0.02290 -0.00001 -0.00007 0.00136 0.00129 -0.02161 D73 2.84825 0.00003 -0.00007 0.00305 0.00298 2.85123 D74 -0.29501 0.00003 -0.00012 0.00402 0.00390 -0.29111 D75 -0.30782 0.00001 -0.00016 0.00372 0.00355 -0.30427 D76 2.83210 0.00000 -0.00021 0.00469 0.00447 2.83658 D77 3.12706 0.00002 -0.00008 0.00225 0.00217 3.12923 D78 -0.03322 0.00002 -0.00021 0.00495 0.00473 -0.02849 D79 -0.01287 0.00002 -0.00003 0.00129 0.00126 -0.01162 D80 3.11003 0.00002 -0.00016 0.00398 0.00382 3.11385 D81 -3.13069 -0.00002 0.00009 -0.00238 -0.00229 -3.13299 D82 0.00330 -0.00004 0.00013 -0.00376 -0.00363 -0.00033 D83 0.00926 -0.00002 0.00004 -0.00143 -0.00139 0.00787 D84 -3.13993 -0.00004 0.00008 -0.00281 -0.00273 3.14052 D85 0.00744 -0.00000 -0.00002 0.00020 0.00018 0.00762 D86 3.13967 -0.00001 -0.00006 0.00073 0.00068 3.14034 D87 -3.11565 -0.00000 0.00012 -0.00250 -0.00238 -3.11803 D88 0.01657 -0.00001 0.00008 -0.00197 -0.00189 0.01469 D89 3.13980 -0.00004 0.00004 -0.00200 -0.00196 3.13785 D90 0.00168 -0.00002 0.00005 -0.00157 -0.00152 0.00016 D91 0.00753 -0.00003 0.00008 -0.00250 -0.00242 0.00511 D92 -3.13059 -0.00001 0.00009 -0.00207 -0.00198 -3.13258 D93 3.13983 0.00004 -0.00003 0.00185 0.00182 -3.14153 D94 0.00203 0.00003 -0.00009 0.00280 0.00271 0.00474 D95 -0.00524 0.00002 -0.00004 0.00143 0.00139 -0.00385 D96 3.14015 0.00002 -0.00009 0.00237 0.00228 -3.14076 D97 -0.00030 -0.00000 -0.00001 0.00008 0.00008 -0.00022 D98 -3.13423 0.00001 -0.00005 0.00144 0.00139 -3.13284 D99 3.13747 0.00000 0.00005 -0.00086 -0.00080 3.13667 D100 0.00354 0.00002 0.00001 0.00050 0.00051 0.00405 D101 -3.10742 -0.00003 0.00013 -0.00552 -0.00541 -3.11283 D102 0.02824 -0.00011 -0.00015 -0.00272 -0.00288 0.02536 D103 -0.00129 0.00021 -0.00002 0.00883 0.00881 0.00751 D104 3.13437 0.00013 -0.00030 0.01164 0.01134 -3.13748 D105 -0.02239 -0.00017 -0.00018 0.00070 0.00051 -0.02188 D106 3.10427 0.00008 -0.00013 0.00700 0.00686 3.11112 D107 -3.12804 -0.00042 -0.00002 -0.01392 -0.01393 3.14121 D108 -0.00138 -0.00017 0.00003 -0.00761 -0.00759 -0.00897 D109 3.14095 -0.00007 0.00005 -0.00378 -0.00373 3.13722 D110 0.00308 -0.00011 0.00001 -0.00439 -0.00438 -0.00130 D111 0.00531 0.00001 0.00033 -0.00661 -0.00628 -0.00097 D112 -3.13256 -0.00003 0.00029 -0.00722 -0.00693 -3.13949 D113 -3.13996 -0.00008 -0.00004 -0.00248 -0.00252 3.14071 D114 0.00034 0.00001 -0.00007 0.00166 0.00159 0.00192 D115 -0.00210 -0.00004 0.00001 -0.00188 -0.00187 -0.00397 D116 3.13820 0.00005 -0.00003 0.00225 0.00223 3.14043 D117 -0.00059 0.00009 -0.00000 0.00329 0.00329 0.00270 D118 3.13972 0.00014 0.00002 0.00455 0.00457 -3.13889 D119 -3.14086 -0.00001 0.00003 -0.00092 -0.00088 3.14145 D120 -0.00055 0.00004 0.00006 0.00034 0.00040 -0.00015 D121 3.12920 0.00026 0.00003 0.00772 0.00775 3.13696 D122 0.00235 0.00002 -0.00002 0.00153 0.00151 0.00386 D123 -0.01114 0.00021 0.00001 0.00649 0.00651 -0.00463 D124 -3.13799 -0.00003 -0.00004 0.00030 0.00026 -3.13773 Item Value Threshold Converged? Maximum Force 0.002512 0.000002 NO RMS Force 0.000575 0.000001 NO Maximum Displacement 0.306186 0.000006 NO RMS Displacement 0.070061 0.000004 NO Predicted change in Energy=-3.347718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977573 7.864714 6.603138 2 9 0 -2.041283 10.754786 2.947727 3 9 0 2.303034 9.689057 -0.105740 4 8 0 1.122879 8.338037 4.354895 5 7 0 1.196453 11.084326 5.070622 6 7 0 2.273138 10.773315 5.822115 7 7 0 2.758367 12.475068 4.424787 8 7 0 -0.477019 7.350374 6.480594 9 7 0 3.684844 4.371309 12.135527 10 6 0 3.183624 11.631596 5.403188 11 6 0 1.504317 12.095861 4.241309 12 6 0 -0.027713 10.308631 5.160858 13 6 0 -0.023946 9.128058 4.154191 14 6 0 -1.317414 8.274704 4.334823 15 6 0 -1.306823 7.052561 3.406845 16 6 0 -1.457555 7.824186 5.767143 17 6 0 -2.217449 7.203547 7.992442 18 6 0 -0.887138 7.000367 7.753049 19 6 0 2.920418 4.819691 11.389537 20 6 0 0.094226 6.445619 8.702937 21 6 0 -0.179652 6.402228 10.077306 22 6 0 0.741678 5.865930 10.962651 23 6 0 1.959160 5.372826 10.475232 24 6 0 2.250118 5.418056 9.106705 25 6 0 1.318453 5.953008 8.230079 26 6 0 0.054873 9.676603 2.734031 27 6 0 1.161221 9.414034 1.926146 28 6 0 1.222288 9.953890 0.650747 29 6 0 0.219929 10.755159 0.127677 30 6 0 -0.891171 11.018547 0.922034 31 6 0 -0.951861 10.477592 2.195704 32 1 0 4.180927 11.655552 5.819982 33 1 0 0.791512 12.520425 3.547607 34 1 0 1.002512 7.881866 5.207690 35 1 0 -2.176914 8.904481 4.092411 36 1 0 -2.785755 6.986558 8.885077 37 1 0 -1.110884 6.802447 10.462893 38 1 0 0.527461 5.834871 12.024844 39 1 0 3.194389 5.033563 8.737712 40 1 0 1.531718 5.984708 7.167947 41 1 0 1.968178 8.794663 2.295574 42 1 0 0.309556 11.157166 -0.874423 43 1 0 -1.708777 11.635634 0.568883 44 1 0 -0.879518 10.966039 4.985143 45 1 0 -0.080588 9.926491 6.181260 46 1 0 -0.429925 6.435369 3.613667 47 1 0 -2.205443 6.453203 3.564650 48 1 0 -1.280230 7.366294 2.360746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.753018 0.000000 3 F 8.730526 5.415951 0.000000 4 O 4.700248 4.222880 4.807836 0.000000 5 N 5.489717 3.885642 5.474123 2.838975 0.000000 6 N 6.053092 5.184273 6.026274 3.066987 1.349341 7 N 7.674737 5.308269 5.338058 4.449127 2.188799 8 N 2.555842 5.149572 7.521831 2.837913 4.327924 9 N 9.338040 12.567934 13.417767 9.101474 10.058308 10 C 7.320493 5.839327 5.907384 4.024067 2.087811 11 C 6.600619 4.005386 5.032643 3.778841 1.343779 12 C 4.093235 3.025140 5.792522 2.420057 1.452042 13 C 4.039467 2.858574 4.886365 1.406990 2.481169 14 C 2.840682 2.932376 5.901410 2.441197 3.841210 15 C 3.696930 3.802196 5.685107 2.907697 5.028884 16 C 1.735219 4.108316 7.218762 2.986155 4.261151 17 C 1.716128 6.171830 9.601723 5.067209 5.937356 18 C 2.537579 6.206354 8.897574 4.168570 5.311825 19 C 8.183403 11.450240 12.499332 8.068215 9.063465 20 C 3.982328 7.500117 9.643211 4.852303 5.993848 21 C 4.694366 8.558115 10.984599 6.179801 6.991609 22 C 6.069046 9.792078 11.813696 7.065342 7.883811 23 C 6.750848 10.081288 11.432632 6.852034 7.900175 24 C 6.291481 9.210310 10.154477 5.690049 7.036106 25 C 4.975681 7.889749 9.187674 4.554521 6.027228 26 C 5.239147 2.366858 3.621972 2.357879 2.957117 27 C 6.434615 3.619016 2.346899 2.656702 3.560736 28 C 7.578552 4.070435 1.345519 4.042471 4.562219 29 C 7.778835 3.614659 2.351677 4.952491 5.049222 30 C 6.824564 2.344303 3.609267 4.798548 4.644704 31 C 5.509638 1.352485 4.063591 3.680265 3.639853 32 H 8.138053 6.912100 6.519798 4.743843 3.129685 33 H 6.724427 3.391469 4.862951 4.272457 2.132119 34 H 4.217659 4.756657 5.761062 0.974597 3.211253 35 H 2.833005 2.179983 6.189505 3.358331 4.133790 36 H 2.452589 7.071485 10.678673 6.134041 6.870207 37 H 4.417086 8.541917 11.475337 6.682467 7.261878 38 H 6.767601 10.639458 12.851400 8.090023 8.738737 39 H 7.117931 9.678253 10.033683 5.866838 7.351941 40 H 4.918042 7.302755 8.199004 3.690335 5.524244 41 H 6.624226 4.510339 2.584256 2.272409 3.679539 42 H 8.806780 4.505239 2.592329 5.996228 6.011277 43 H 7.227856 2.558388 4.509867 5.764226 5.386088 44 H 4.078965 2.354865 6.138111 3.363510 2.081095 45 H 3.580702 3.871193 6.727883 2.703170 2.050593 46 H 4.179769 4.658037 5.647083 2.565300 5.136206 47 H 3.438162 4.348696 6.653486 3.905741 5.940383 48 H 4.596442 3.522162 4.931386 3.270451 5.225049 6 7 8 9 10 6 N 0.000000 7 N 2.254759 0.000000 8 N 4.439987 6.399731 0.000000 9 N 9.101525 11.224294 7.627201 0.000000 10 C 1.319519 1.359984 5.734978 9.913999 0.000000 11 C 2.199809 1.322915 5.608898 11.257978 2.094177 12 C 2.438669 3.605203 3.270300 9.883363 3.481615 13 C 3.281073 4.360844 2.962700 10.004175 4.256313 14 C 4.620298 5.853472 2.482938 10.055349 5.715721 15 C 5.700322 6.853143 3.197687 10.406524 6.716924 16 C 4.755886 6.419238 1.301906 8.883858 6.014097 17 C 6.133427 8.079346 2.310051 7.747501 7.448721 18 C 5.286869 7.371525 1.381971 6.857192 6.598578 19 C 8.176845 10.350788 6.484186 1.158401 9.072360 20 C 5.636998 7.858402 2.466518 5.383119 6.879468 21 C 6.574894 8.801268 3.731454 4.826514 7.778515 22 C 7.270000 9.512697 4.876231 3.503107 8.373388 23 C 7.135500 9.364212 5.079645 2.595689 8.148444 24 C 6.282345 8.484108 4.250599 3.511108 7.293528 25 C 5.472209 7.687058 2.870026 4.832608 6.611848 26 C 3.957239 4.242516 4.441957 11.389072 4.553623 27 C 4.273475 4.261926 5.261704 11.663156 4.593203 28 C 5.340299 4.791581 6.607046 13.004982 5.408071 29 C 6.053315 5.278911 7.241398 14.033803 6.114135 30 C 5.838132 5.264015 6.672676 13.815502 6.087735 31 C 4.861989 4.767023 5.325904 12.553319 5.359283 32 H 2.101905 2.154496 6.377102 9.653622 1.081159 33 H 3.228157 2.154071 6.077912 12.187364 3.155218 34 H 3.217528 4.979304 2.022816 8.216681 4.342343 35 H 5.127122 6.100538 3.317877 10.936250 6.155539 36 H 7.022369 8.986390 3.353231 7.698935 8.326669 37 H 6.982565 9.143766 4.069486 5.630909 8.207563 38 H 8.118464 10.335861 5.834761 3.481857 9.192581 39 H 6.503396 8.612052 4.892999 3.496322 7.392781 40 H 5.029088 7.152228 2.524386 5.649412 6.142517 41 H 4.055190 4.324735 5.057603 10.924179 4.379813 42 H 6.989036 5.984577 8.319053 15.056534 6.920531 43 H 6.647984 5.960538 7.404661 14.684985 6.877943 44 H 3.267554 3.978112 3.933371 10.744852 4.138460 45 H 2.527078 4.200013 2.623573 8.971723 3.764022 46 H 5.567905 6.877578 3.009771 9.685750 6.577301 47 H 6.619457 7.851249 3.506436 10.606116 7.696624 48 H 6.017915 6.831552 4.197445 11.365220 6.882968 11 12 13 14 15 11 C 0.000000 12 C 2.527227 0.000000 13 C 3.339316 1.551498 0.000000 14 C 4.751015 2.546079 1.560096 0.000000 15 C 5.833843 3.913397 2.551860 1.534566 0.000000 16 C 5.417384 2.929930 2.521295 1.508027 2.487797 17 C 7.201199 4.738603 4.821553 3.916072 4.677578 18 C 6.634412 4.289833 4.268952 3.673328 4.366732 19 C 10.297823 8.810016 8.920849 8.925543 9.304765 20 C 7.336192 5.242523 5.282096 4.941528 5.511797 21 C 8.325387 6.281284 6.522093 6.146282 6.796212 22 C 9.196200 7.347812 7.588332 7.346437 7.917995 23 C 9.179753 7.520133 7.615119 7.540653 7.965566 24 C 8.295865 6.684006 6.592638 6.607463 6.914611 25 C 7.326627 5.495792 5.338150 5.245101 5.600418 26 C 3.197747 2.509138 1.524456 2.532001 3.031912 27 C 3.559479 3.560510 2.539801 3.639153 3.722938 28 C 4.190432 4.693554 3.809096 4.779348 4.733940 29 C 4.513214 5.059014 4.349683 5.120171 5.176210 30 C 4.232795 4.383739 3.843548 4.399714 4.698521 31 C 3.582751 3.110424 2.553025 3.092277 3.650165 32 H 3.138522 4.467806 5.181124 6.623260 7.558185 33 H 1.081466 2.857577 3.541337 4.805561 5.858359 34 H 4.352408 2.636805 1.927815 2.509636 3.043653 35 H 4.874273 2.780698 2.165427 1.092759 2.157931 36 H 8.128608 5.701996 5.881742 4.951783 5.674735 37 H 8.577156 6.448112 6.810993 6.305825 7.063198 38 H 10.036815 8.212006 8.549638 8.276036 8.894789 39 H 8.541079 7.141580 6.937668 7.088497 7.263292 40 H 6.775850 5.015629 4.624226 4.624740 4.831513 41 H 3.859918 3.805987 2.744843 3.901795 3.872399 42 H 5.336602 6.103965 5.432813 6.171861 6.147335 43 H 4.901275 5.066868 4.688392 5.062738 5.405567 44 H 2.740886 1.090245 2.191040 2.803203 4.241335 45 H 3.313835 1.090892 2.179384 2.769019 4.178577 46 H 6.014681 4.190194 2.776249 2.165838 1.092086 47 H 6.786736 4.706880 3.501620 2.167863 1.091627 48 H 5.801640 4.250503 2.810428 2.173378 1.092455 16 17 18 19 20 16 C 0.000000 17 C 2.431993 0.000000 18 C 2.224382 1.366864 0.000000 19 C 7.733366 6.604597 5.698849 0.000000 20 C 3.595463 2.534383 1.474146 4.224787 0.000000 21 C 4.715136 3.023472 2.502095 3.719786 1.402064 22 C 5.971992 4.400885 3.773795 2.454334 2.421062 23 C 6.312622 5.192286 4.261523 1.437335 2.787453 24 C 5.539763 4.938492 3.765430 2.453297 2.422145 25 C 4.156150 3.758047 2.487800 3.719258 1.401782 26 C 3.862467 6.239418 5.765428 10.330476 6.787389 27 C 4.913132 7.287086 6.631317 10.665765 7.474950 28 C 6.155867 8.561347 7.975943 12.023530 8.855408 29 C 6.573289 8.967122 8.571485 13.013528 9.598074 30 C 5.830935 8.142721 7.925184 12.748437 9.078828 31 C 4.477886 6.776670 6.555865 11.468782 7.726266 32 H 6.817230 8.091919 7.147921 8.907179 7.221909 33 H 5.660327 7.555104 7.139653 11.195063 7.997931 34 H 2.523538 4.310813 3.290390 7.160344 3.886456 35 H 2.118783 4.255004 4.323128 9.793689 5.697458 36 H 3.491024 1.080209 2.210526 6.597579 2.935997 37 H 4.818112 2.736511 2.726259 4.587089 2.162651 38 H 6.859773 5.066366 4.648409 2.675901 3.405257 39 H 6.184856 5.878116 4.636458 2.674505 3.406776 40 H 3.779111 4.027606 2.687893 4.594298 2.152909 41 H 4.972852 7.246063 6.415322 9.970323 7.077006 42 H 7.638182 10.031857 9.651131 14.049374 10.675714 43 H 6.450748 8.660910 8.589122 13.600481 9.815798 44 H 3.288903 4.999025 4.836105 9.655743 5.933327 45 H 2.547001 3.906530 3.418076 7.887433 4.301847 46 H 2.760850 4.791556 4.202707 8.619708 5.116200 47 H 2.699984 4.490936 4.424930 9.495877 5.629435 48 H 3.441605 5.711468 5.418980 10.278604 6.554400 21 22 23 24 25 21 C 0.000000 22 C 1.385749 0.000000 23 C 2.406767 1.401067 0.000000 24 C 2.795433 2.433211 1.399846 0.000000 25 C 2.420407 2.794137 2.405790 1.386595 0.000000 26 C 8.043645 9.094125 9.059525 7.972784 6.757835 27 C 8.792630 9.717175 9.489728 8.289389 7.193261 28 C 10.170534 11.103052 10.865065 9.650567 8.571031 29 C 10.867511 11.898463 11.792638 10.640924 9.482422 30 C 10.277921 11.403053 11.456969 10.402981 9.162403 31 C 8.906433 10.049620 10.152993 9.144042 7.876539 32 H 8.045923 8.473205 8.128976 7.310057 6.820655 33 H 9.000693 9.963316 10.022154 9.136452 8.082956 34 H 5.224941 6.103409 5.912483 4.777991 3.599326 35 H 6.787436 8.059228 8.385707 7.543004 6.168393 36 H 2.924829 4.244397 5.258036 5.279141 4.282730 37 H 1.084456 2.135136 3.386611 3.879706 3.407152 38 H 2.148210 1.084024 2.159756 3.414208 3.878127 39 H 3.879679 3.414524 2.158672 1.084269 2.149932 40 H 3.401100 3.877892 3.390463 2.143823 1.083795 41 H 8.419755 9.230384 8.866558 7.607396 6.611769 42 H 11.949441 12.973057 12.845016 11.675876 10.535326 43 H 10.960696 12.137735 12.280564 11.279429 10.007511 44 H 6.873741 8.023091 8.335658 7.586963 6.363267 45 H 5.254467 6.326608 6.582904 5.858020 4.684394 46 H 6.468567 7.463543 7.342873 6.196049 4.959915 47 H 6.820640 7.985038 8.140471 7.185954 5.868072 48 H 7.854043 8.962810 8.961721 7.859195 6.572640 26 27 28 29 30 26 C 0.000000 27 C 1.394857 0.000000 28 C 2.404125 1.386295 0.000000 29 C 2.825528 2.432927 1.385770 0.000000 30 C 2.445229 2.791955 2.381973 1.391013 0.000000 31 C 1.394595 2.380952 2.718102 2.393088 1.385117 32 H 5.519389 5.413408 6.194367 6.993035 7.079678 33 H 3.048257 3.523561 3.894158 3.890860 3.461313 34 H 3.199701 3.625088 5.010720 5.888529 5.638408 35 H 2.724380 4.011919 4.949837 4.988886 4.021654 36 H 7.289779 8.360501 9.626715 9.996426 9.124496 37 H 8.327969 9.211889 10.566622 11.145029 10.433205 38 H 10.064862 10.732929 12.116897 12.878136 12.335128 39 H 8.213316 8.349835 9.669426 10.757173 10.658173 40 H 5.955734 6.274873 7.637018 8.604847 8.379818 41 H 2.151928 1.082256 2.146070 3.405833 3.874035 42 H 3.908692 3.406909 2.146415 1.083443 2.165229 43 H 3.411177 3.874861 3.380252 2.165595 1.083509 44 H 2.757397 3.991340 4.922298 4.984799 4.063464 45 H 3.458928 4.462141 5.681973 6.117423 5.432226 46 H 3.393285 3.775172 4.887606 5.588830 5.335087 47 H 4.023588 4.773431 5.700437 6.016813 5.436276 48 H 2.694322 3.216023 3.985267 4.326833 3.944643 31 32 33 34 35 31 C 0.000000 32 H 6.392847 0.000000 33 H 3.006685 4.171310 0.000000 34 H 4.430511 4.971713 4.931189 0.000000 35 H 2.751896 7.139680 4.709927 3.521127 0.000000 36 H 7.765191 8.929108 8.479924 5.354971 5.197957 37 H 9.048668 8.550586 9.172544 5.766173 6.792496 38 H 10.970654 9.258966 10.799533 7.133684 8.925225 39 H 9.467139 7.303229 9.421471 5.037679 8.087875 40 H 7.146844 6.402639 7.508020 2.778826 5.633644 41 H 3.371773 5.049990 4.102857 3.200957 4.519123 42 H 3.388019 7.749255 4.652430 6.942613 5.993877 43 H 2.135539 7.890693 3.988369 6.554417 4.482588 44 H 2.832805 5.174987 2.697215 3.619901 2.594268 45 H 4.116733 4.613100 3.798050 2.510266 3.130875 46 H 4.315392 7.306031 6.206785 2.585563 3.062299 47 H 4.431838 8.540298 6.767068 3.877066 2.507610 48 H 3.132929 7.758111 5.680301 3.685351 2.483691 36 37 38 39 40 36 H 0.000000 37 H 2.308375 0.000000 38 H 4.707646 2.461721 0.000000 39 H 6.292697 4.963927 4.308113 0.000000 40 H 4.753190 4.302175 4.961898 2.476553 0.000000 41 H 8.324102 8.952913 10.271063 7.559802 5.641486 42 H 11.055440 12.227672 13.955837 11.756442 9.639902 43 H 9.588162 11.027629 13.034134 11.591296 9.272616 44 H 5.888929 6.884386 8.824164 8.116204 5.949147 45 H 4.824081 5.399402 7.159508 6.418853 4.371583 46 H 5.800129 6.892775 8.486759 6.430906 4.084611 47 H 5.378492 6.993268 8.912126 7.611448 5.212448 48 H 6.706541 8.123508 9.950266 8.132008 5.738032 41 42 43 44 45 41 H 0.000000 42 H 4.287345 0.000000 43 H 4.957073 2.527000 0.000000 44 H 4.478619 5.982051 4.543058 0.000000 45 H 4.536192 7.172826 6.088591 1.774724 0.000000 46 H 3.613106 6.556306 6.160269 4.755002 4.347700 47 H 4.950970 6.939586 6.006570 4.913407 4.839978 48 H 3.549175 5.231104 4.649912 4.472828 4.752902 46 47 48 46 H 0.000000 47 H 1.776284 0.000000 48 H 1.777484 1.771761 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2384342 0.0727131 0.0646877 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.7991618338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.030692 0.003395 -0.002632 Rot= 1.000000 0.000046 0.000663 -0.000595 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3432 1083. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2772 375. Error on total polarization charges = 0.01078 SCF Done: E(RM062X) = -1794.88274998 A.U. after 11 cycles NFock= 11 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 -0.000172173 0.000536034 -0.000376390 2 9 -0.000146432 0.001629129 0.000294111 3 9 -0.001068072 0.000258712 0.000550377 4 8 -0.001184925 -0.000123852 0.001251752 5 7 0.001170144 -0.000807460 0.001285949 6 7 -0.000518503 -0.002036108 0.001335005 7 7 -0.001049660 0.000756161 -0.000944692 8 7 -0.000340368 -0.000169188 -0.000969970 9 7 -0.000299312 0.000506073 -0.000982240 10 6 -0.003510468 0.000354398 -0.001633071 11 6 0.002535157 0.001137269 0.000394850 12 6 0.002095389 0.000231405 -0.000450212 13 6 -0.000548354 -0.000067844 0.000147218 14 6 -0.000065538 -0.000108260 0.000758947 15 6 0.000207764 -0.000002264 0.000327795 16 6 -0.000191412 -0.000861349 0.000070645 17 6 0.000044683 -0.000043993 -0.000174519 18 6 0.000796721 -0.000266216 -0.000167574 19 6 0.000310988 -0.000859046 0.001844423 20 6 0.000484609 -0.000123685 0.000154083 21 6 0.000565701 -0.000365906 -0.000966626 22 6 0.000622134 -0.000154047 -0.000820454 23 6 0.000315315 0.000131060 -0.000295370 24 6 -0.000967364 0.000285266 0.000738434 25 6 -0.000876990 0.000308590 0.000259996 26 6 -0.000219063 -0.001199077 -0.000480690 27 6 -0.000017777 0.000151947 0.000459247 28 6 0.000935909 -0.000035222 -0.000482934 29 6 0.000256326 -0.000182228 -0.000150997 30 6 0.000010744 -0.000122966 0.000262129 31 6 0.000225204 0.000148536 -0.000191489 32 1 -0.000385972 -0.000069810 -0.000161906 33 1 0.000372801 0.000041579 -0.000348208 34 1 0.000481863 0.000738756 -0.000027225 35 1 0.000313218 -0.000522746 0.000377062 36 1 0.000176050 -0.000013934 -0.000195330 37 1 -0.000116991 0.000173068 -0.000130075 38 1 0.000369218 -0.000133971 0.000030360 39 1 -0.000022552 0.000030433 0.000341770 40 1 -0.000236401 0.000170195 -0.000001240 41 1 0.000109600 0.000024787 0.000179578 42 1 0.000117079 -0.000068580 0.000110154 43 1 -0.000102663 -0.000017268 0.000084476 44 1 -0.000765002 0.000653789 -0.000981361 45 1 0.000410473 0.000189294 -0.000106594 46 1 -0.000189634 0.000007527 -0.000225091 47 1 -0.000209642 -0.000218609 -0.000019861 48 1 0.000278179 0.000109621 0.000025760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003510468 RMS 0.000700422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003091021 RMS 0.000658565 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= 1.54D-04 DEPred=-3.35D-04 R=-4.61D-01 Trust test=-4.61D-01 RLast= 2.30D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00237 0.00292 0.00309 0.00562 0.00728 Eigenvalues --- 0.01052 0.01106 0.01212 0.01323 0.01497 Eigenvalues --- 0.01576 0.01691 0.01706 0.01760 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 0.02281 0.02367 0.02458 Eigenvalues --- 0.02508 0.02548 0.02609 0.04247 0.04513 Eigenvalues --- 0.04769 0.05341 0.05417 0.05586 0.05656 Eigenvalues --- 0.05822 0.06476 0.07344 0.09377 0.12597 Eigenvalues --- 0.15060 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 0.16051 0.16649 Eigenvalues --- 0.17362 0.17664 0.19306 0.21927 0.22069 Eigenvalues --- 0.22371 0.22749 0.23353 0.23529 0.23715 Eigenvalues --- 0.23753 0.24421 0.24637 0.24854 0.24977 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26395 0.27244 0.28143 0.29007 0.29077 Eigenvalues --- 0.30652 0.31482 0.33005 0.33711 0.34516 Eigenvalues --- 0.34535 0.34546 0.34633 0.34824 0.34843 Eigenvalues --- 0.35273 0.35381 0.35493 0.35502 0.35530 Eigenvalues --- 0.35549 0.35606 0.35720 0.35785 0.36029 Eigenvalues --- 0.36179 0.38232 0.39820 0.41888 0.42561 Eigenvalues --- 0.43073 0.43156 0.44519 0.45768 0.46293 Eigenvalues --- 0.46728 0.46807 0.46879 0.47054 0.47256 Eigenvalues --- 0.47807 0.48049 0.48228 0.49584 0.52290 Eigenvalues --- 0.52371 0.53758 0.54201 0.56314 0.59872 Eigenvalues --- 0.62961 0.64860 1.29538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.90566015D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39198 0.32407 0.28395 Iteration 1 RMS(Cart)= 0.10437611 RMS(Int)= 0.00116517 Iteration 2 RMS(Cart)= 0.00325314 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27909 -0.00049 0.00259 -0.00522 -0.00263 3.27646 R2 3.24301 0.00052 0.00167 -0.00196 -0.00029 3.24272 R3 2.55583 0.00061 0.00234 -0.00332 -0.00098 2.55485 R4 2.54266 -0.00122 -0.00531 0.00789 0.00258 2.54524 R5 2.65883 -0.00074 -0.00465 0.00700 0.00234 2.66117 R6 1.84172 -0.00043 -0.00265 0.00436 0.00172 1.84344 R7 2.54989 -0.00185 -0.00098 -0.00008 -0.00106 2.54883 R8 2.53938 0.00145 0.00363 -0.00457 -0.00094 2.53844 R9 2.74396 -0.00149 -0.00582 0.00822 0.00240 2.74636 R10 2.49353 -0.00004 -0.00041 0.00062 0.00021 2.49374 R11 2.57000 -0.00023 -0.00044 0.00043 -0.00001 2.56999 R12 2.49995 -0.00309 -0.00513 0.00599 0.00086 2.50080 R13 2.46025 -0.00059 -0.00194 0.00310 0.00116 2.46141 R14 2.61155 -0.00062 -0.00085 0.00091 0.00006 2.61160 R15 2.18906 -0.00103 -0.00090 0.00113 0.00023 2.18929 R16 2.04309 -0.00042 -0.00068 0.00050 -0.00018 2.04292 R17 2.04368 -0.00001 0.00029 -0.00056 -0.00026 2.04341 R18 2.93191 -0.00072 -0.00097 0.00098 0.00001 2.93192 R19 2.06026 0.00115 0.00143 -0.00104 0.00039 2.06066 R20 2.06149 -0.00019 0.00089 -0.00172 -0.00084 2.06065 R21 2.94815 0.00017 -0.00058 0.00232 0.00174 2.94989 R22 2.88080 -0.00037 0.00038 -0.00203 -0.00165 2.87915 R23 2.89991 0.00001 -0.00004 0.00010 0.00006 2.89997 R24 2.84976 -0.00134 -0.00205 0.00269 0.00065 2.85041 R25 2.06502 -0.00063 0.00063 -0.00147 -0.00084 2.06417 R26 2.06374 -0.00020 -0.00044 0.00047 0.00004 2.06378 R27 2.06288 0.00029 0.00060 -0.00057 0.00003 2.06291 R28 2.06444 0.00001 -0.00002 0.00001 -0.00002 2.06442 R29 2.58300 0.00033 -0.00001 0.00007 0.00006 2.58306 R30 2.04130 -0.00025 -0.00050 0.00048 -0.00002 2.04128 R31 2.78573 0.00021 0.00002 0.00030 0.00032 2.78605 R32 2.71617 0.00069 0.00118 -0.00114 0.00004 2.71621 R33 2.64952 -0.00090 -0.00168 0.00183 0.00015 2.64967 R34 2.64898 -0.00127 -0.00192 0.00190 -0.00002 2.64897 R35 2.61869 0.00035 -0.00012 0.00055 0.00044 2.61912 R36 2.04932 0.00012 0.00054 -0.00075 -0.00021 2.04911 R37 2.64763 -0.00114 -0.00138 0.00109 -0.00029 2.64734 R38 2.04851 -0.00004 0.00015 -0.00033 -0.00018 2.04833 R39 2.64532 -0.00072 -0.00117 0.00117 -0.00000 2.64532 R40 2.62028 0.00049 0.00014 0.00028 0.00042 2.62070 R41 2.04897 -0.00015 0.00001 -0.00022 -0.00022 2.04876 R42 2.04807 -0.00004 0.00007 -0.00014 -0.00007 2.04800 R43 2.63590 -0.00035 -0.00056 0.00040 -0.00016 2.63573 R44 2.63540 0.00075 0.00012 0.00032 0.00044 2.63584 R45 2.61972 -0.00019 0.00058 -0.00120 -0.00063 2.61909 R46 2.04517 0.00013 0.00006 0.00012 0.00017 2.04534 R47 2.61873 -0.00038 0.00025 -0.00076 -0.00051 2.61822 R48 2.62863 0.00020 0.00001 0.00024 0.00026 2.62889 R49 2.04741 -0.00012 -0.00011 0.00002 -0.00009 2.04732 R50 2.61749 -0.00021 -0.00057 0.00077 0.00020 2.61769 R51 2.04753 0.00004 0.00017 -0.00023 -0.00006 2.04747 A1 1.56383 -0.00083 -0.00168 0.00198 0.00030 1.56413 A2 1.86186 0.00019 0.00694 -0.01071 -0.00377 1.85809 A3 1.91177 0.00113 0.00028 0.00203 0.00231 1.91408 A4 2.11177 -0.00073 -0.00460 0.00577 0.00117 2.11294 A5 2.25703 -0.00040 0.00388 -0.00702 -0.00313 2.25390 A6 1.79655 -0.00266 -0.00289 -0.00085 -0.00374 1.79281 A7 1.79098 -0.00160 -0.00121 -0.00226 -0.00346 1.78752 A8 1.95330 0.00006 0.00064 -0.00022 0.00043 1.95373 A9 1.99990 0.00271 0.00321 0.00105 0.00426 2.00416 A10 2.12765 -0.00140 -0.00134 -0.00113 -0.00247 2.12518 A11 2.15560 -0.00131 -0.00186 0.00007 -0.00179 2.15381 A12 1.92555 0.00042 0.00059 0.00003 0.00062 1.92617 A13 2.14169 0.00020 -0.00006 0.00108 0.00103 2.14272 A14 2.21584 -0.00062 -0.00048 -0.00125 -0.00171 2.21413 A15 1.94349 0.00051 -0.00094 0.00329 0.00236 1.94585 A16 1.90344 -0.00010 0.00350 -0.00684 -0.00334 1.90010 A17 1.86098 -0.00037 -0.00221 0.00190 -0.00031 1.86067 A18 1.93495 -0.00065 -0.00377 0.00449 0.00072 1.93566 A19 1.91822 0.00025 0.00144 -0.00165 -0.00021 1.91801 A20 1.90087 0.00038 0.00215 -0.00145 0.00070 1.90157 A21 1.91419 0.00014 0.00161 -0.00291 -0.00131 1.91288 A22 1.93065 -0.00129 -0.00286 0.00493 0.00208 1.93273 A23 1.86794 0.00048 -0.00077 -0.00120 -0.00198 1.86596 A24 1.91673 0.00151 0.00271 0.00048 0.00320 1.91993 A25 1.90791 -0.00175 -0.00305 0.00193 -0.00112 1.90680 A26 1.92575 0.00086 0.00223 -0.00329 -0.00107 1.92469 A27 1.93895 0.00024 -0.00207 0.00220 0.00015 1.93909 A28 1.92883 -0.00007 -0.00284 0.00731 0.00448 1.93331 A29 1.88725 0.00005 0.00172 -0.00273 -0.00102 1.88623 A30 1.91461 -0.00087 -0.00169 -0.00083 -0.00250 1.91210 A31 1.90738 -0.00008 0.00260 -0.00522 -0.00262 1.90476 A32 1.88576 0.00077 0.00249 -0.00099 0.00149 1.88725 A33 1.91889 0.00029 -0.00269 0.00487 0.00219 1.92108 A34 1.92215 0.00015 0.00247 -0.00321 -0.00075 1.92141 A35 1.92891 -0.00026 -0.00043 -0.00019 -0.00061 1.92830 A36 1.90003 -0.00014 0.00106 -0.00178 -0.00072 1.89931 A37 1.90086 -0.00014 -0.00163 0.00185 0.00023 1.90109 A38 1.89246 0.00009 0.00124 -0.00161 -0.00037 1.89209 A39 1.98693 0.00084 0.00066 -0.00074 -0.00009 1.98684 A40 2.13178 0.00144 -0.00147 0.00388 0.00238 2.13417 A41 2.16425 -0.00228 0.00088 -0.00350 -0.00264 2.16161 A42 1.92470 0.00051 0.00072 -0.00016 0.00056 1.92527 A43 2.10987 -0.00019 0.00175 -0.00323 -0.00148 2.10840 A44 2.24837 -0.00032 -0.00252 0.00344 0.00093 2.24930 A45 1.99593 -0.00058 -0.00034 -0.00090 -0.00124 1.99469 A46 2.08409 0.00039 -0.00012 0.00110 0.00098 2.08507 A47 2.20309 0.00020 0.00044 -0.00019 0.00026 2.20335 A48 2.10976 0.00021 0.00128 -0.00175 -0.00047 2.10929 A49 2.09010 0.00028 -0.00005 0.00070 0.00066 2.09076 A50 2.08333 -0.00050 -0.00124 0.00105 -0.00019 2.08314 A51 2.10409 0.00037 0.00082 -0.00066 0.00016 2.10426 A52 2.10001 -0.00039 -0.00197 0.00232 0.00035 2.10035 A53 2.07897 0.00001 0.00112 -0.00162 -0.00050 2.07847 A54 2.08482 0.00035 0.00167 -0.00208 -0.00041 2.08441 A55 2.10102 0.00022 0.00207 -0.00263 -0.00056 2.10047 A56 2.09731 -0.00057 -0.00375 0.00471 0.00096 2.09827 A57 2.08897 0.00015 0.00100 -0.00121 -0.00021 2.08876 A58 2.08899 0.00074 0.00263 -0.00313 -0.00050 2.08849 A59 2.10523 -0.00088 -0.00363 0.00434 0.00071 2.10593 A60 2.08390 0.00063 0.00281 -0.00342 -0.00061 2.08329 A61 2.09700 -0.00063 -0.00369 0.00459 0.00090 2.09790 A62 2.10228 -0.00000 0.00089 -0.00118 -0.00029 2.10199 A63 2.10495 0.00003 -0.00044 0.00078 0.00034 2.10530 A64 2.08536 -0.00031 -0.00241 0.00321 0.00081 2.08617 A65 2.09283 0.00028 0.00285 -0.00400 -0.00115 2.09168 A66 2.10928 -0.00172 -0.00209 0.00046 -0.00161 2.10768 A67 2.12815 0.00157 0.00090 0.00057 0.00150 2.12965 A68 2.04554 0.00013 0.00093 -0.00093 0.00001 2.04556 A69 2.08804 0.00010 0.00041 -0.00072 -0.00031 2.08773 A70 2.09604 -0.00015 -0.00199 0.00295 0.00096 2.09700 A71 2.09909 0.00005 0.00156 -0.00221 -0.00064 2.09845 A72 2.06688 0.00018 0.00230 -0.00349 -0.00119 2.06569 A73 2.07439 -0.00018 -0.00054 0.00064 0.00010 2.07449 A74 2.14191 -0.00000 -0.00176 0.00285 0.00110 2.14301 A75 2.06201 0.00005 0.00137 -0.00221 -0.00084 2.06117 A76 2.09882 -0.00015 -0.00304 0.00470 0.00165 2.10047 A77 2.12235 0.00010 0.00168 -0.00248 -0.00081 2.12154 A78 2.07849 0.00018 -0.00006 0.00044 0.00038 2.07887 A79 2.12287 0.00003 0.00163 -0.00251 -0.00088 2.12199 A80 2.08182 -0.00022 -0.00157 0.00207 0.00050 2.08233 A81 2.07665 0.00116 0.00180 -0.00131 0.00049 2.07714 A82 2.05617 -0.00070 -0.00097 0.00071 -0.00026 2.05591 A83 2.15033 -0.00047 -0.00086 0.00057 -0.00030 2.15003 A84 3.13051 0.00100 0.00795 0.00479 0.01274 3.14325 A85 3.14751 -0.00038 -0.00451 0.00267 -0.00185 3.14567 D1 0.00267 -0.00005 -0.00324 0.00666 0.00342 0.00608 D2 3.12257 -0.00029 0.00137 -0.01117 -0.00983 3.11274 D3 0.00493 0.00005 0.00207 -0.00370 -0.00163 0.00330 D4 -3.11527 0.00003 0.00377 -0.00606 -0.00229 -3.11756 D5 1.22173 0.00051 -0.05345 0.08223 0.02877 1.25051 D6 -0.89506 -0.00063 -0.05607 0.08035 0.02429 -0.87077 D7 -2.99357 -0.00122 -0.05666 0.08226 0.02560 -2.96797 D8 0.00514 0.00012 0.00213 -0.00161 0.00053 0.00566 D9 3.07598 0.00012 -0.00321 0.00862 0.00539 3.08138 D10 -0.00655 -0.00013 -0.00219 0.00110 -0.00108 -0.00763 D11 -3.13298 -0.00021 -0.00799 0.01026 0.00228 -3.13070 D12 -3.06974 -0.00012 0.00427 -0.01097 -0.00671 -3.07645 D13 0.08701 -0.00020 -0.00153 -0.00181 -0.00335 0.08366 D14 -1.56644 -0.00036 -0.01145 0.01676 0.00531 -1.56113 D15 2.57592 0.00020 -0.00848 0.01361 0.00514 2.58106 D16 0.52596 0.00001 -0.01161 0.01781 0.00620 0.53216 D17 1.48894 -0.00030 -0.01828 0.02979 0.01151 1.50045 D18 -0.65189 0.00026 -0.01530 0.02665 0.01134 -0.64054 D19 -2.70185 0.00007 -0.01843 0.03084 0.01241 -2.68945 D20 -0.00221 -0.00009 -0.00149 0.00166 0.00017 -0.00204 D21 3.13088 0.00001 -0.00030 0.00064 0.00034 3.13122 D22 -0.00156 0.00002 0.00025 -0.00103 -0.00078 -0.00234 D23 -3.13449 -0.00008 -0.00097 0.00002 -0.00095 -3.13543 D24 0.00480 0.00006 0.00115 -0.00008 0.00107 0.00587 D25 3.13043 0.00015 0.00727 -0.00970 -0.00243 3.12800 D26 -0.00947 0.00004 0.00344 -0.00762 -0.00419 -0.01365 D27 -3.12891 0.00023 -0.00124 0.01048 0.00923 -3.11968 D28 0.01358 -0.00001 -0.00180 0.00471 0.00291 0.01649 D29 -3.14033 -0.00001 -0.00281 0.00551 0.00269 -3.13763 D30 0.96281 0.00015 -0.01923 0.01406 -0.00516 0.95764 D31 3.08796 -0.00039 -0.01997 0.01862 -0.00136 3.08660 D32 -1.08015 0.00051 -0.01745 0.01607 -0.00138 -1.08153 D33 3.08542 -0.00009 -0.01802 0.01072 -0.00730 3.07812 D34 -1.07262 -0.00063 -0.01876 0.01528 -0.00350 -1.07611 D35 1.04246 0.00027 -0.01625 0.01273 -0.00351 1.03895 D36 -1.09537 0.00013 -0.01683 0.01072 -0.00610 -1.10147 D37 1.02979 -0.00041 -0.01757 0.01528 -0.00230 1.02749 D38 -3.13832 0.00049 -0.01505 0.01273 -0.00232 -3.14064 D39 -0.97050 -0.00046 -0.01927 -0.05832 -0.07758 -1.04809 D40 1.15897 -0.00145 -0.02473 -0.05284 -0.07757 1.08140 D41 -3.06350 -0.00054 -0.02231 -0.05150 -0.07381 -3.13731 D42 -3.08579 -0.00080 -0.02122 -0.05819 -0.07942 3.11798 D43 -0.95631 -0.00178 -0.02669 -0.05271 -0.07941 -1.03572 D44 1.10440 -0.00087 -0.02427 -0.05137 -0.07565 1.02875 D45 1.09308 -0.00014 -0.02061 -0.05880 -0.07940 1.01367 D46 -3.06063 -0.00113 -0.02608 -0.05332 -0.07939 -3.14002 D47 -0.99992 -0.00022 -0.02366 -0.05198 -0.07563 -1.07555 D48 -0.05261 0.00048 0.01619 0.01715 0.03334 -0.01927 D49 3.11126 0.00104 0.02652 0.01161 0.03815 -3.13378 D50 2.01934 -0.00002 0.01603 0.01404 0.03006 2.04940 D51 -1.09998 0.00053 0.02636 0.00851 0.03487 -1.06511 D52 -2.15425 0.00126 0.01883 0.01380 0.03263 -2.12162 D53 1.00962 0.00182 0.02917 0.00827 0.03744 1.04706 D54 1.02211 -0.00026 -0.00795 0.01599 0.00803 1.03014 D55 3.11575 -0.00016 -0.00679 0.01484 0.00805 3.12380 D56 -1.07684 -0.00011 -0.00394 0.01066 0.00672 -1.07012 D57 -1.11562 0.00026 -0.00186 0.00584 0.00398 -1.11163 D58 0.97802 0.00036 -0.00070 0.00470 0.00400 0.98202 D59 3.06862 0.00041 0.00216 0.00052 0.00268 3.07130 D60 3.10309 -0.00011 -0.00544 0.01064 0.00519 3.10828 D61 -1.08646 -0.00001 -0.00428 0.00949 0.00521 -1.08124 D62 1.00414 0.00004 -0.00143 0.00531 0.00389 1.00803 D63 2.39639 0.00007 -0.01155 0.00728 -0.00427 2.39212 D64 -0.76913 -0.00015 -0.00648 -0.01235 -0.01882 -0.78795 D65 -1.74307 -0.00027 -0.01715 0.01436 -0.00279 -1.74586 D66 1.37459 -0.00048 -0.01208 -0.00526 -0.01734 1.35725 D67 0.33476 -0.00041 -0.01350 0.00701 -0.00650 0.32827 D68 -2.83076 -0.00062 -0.00843 -0.01261 -0.02105 -2.85180 D69 -0.01134 -0.00003 -0.00065 0.00033 -0.00031 -0.01165 D70 -3.13964 -0.00004 0.00045 -0.00054 -0.00009 -3.13973 D71 3.10668 -0.00002 -0.00244 0.00282 0.00038 3.10706 D72 -0.02161 -0.00002 -0.00134 0.00195 0.00060 -0.02101 D73 2.85123 0.00002 -0.00235 0.00487 0.00251 2.85374 D74 -0.29111 0.00002 -0.00331 0.00617 0.00286 -0.28825 D75 -0.30427 0.00002 -0.00350 0.00576 0.00226 -0.30200 D76 2.83658 0.00001 -0.00446 0.00707 0.00261 2.83919 D77 3.12923 0.00000 -0.00194 0.00317 0.00123 3.13046 D78 -0.02849 -0.00005 -0.00460 0.00631 0.00171 -0.02678 D79 -0.01162 0.00001 -0.00099 0.00187 0.00089 -0.01073 D80 3.11385 -0.00005 -0.00364 0.00501 0.00136 3.11521 D81 -3.13299 0.00001 0.00211 -0.00319 -0.00108 -3.13407 D82 -0.00033 0.00004 0.00326 -0.00468 -0.00141 -0.00174 D83 0.00787 0.00000 0.00116 -0.00190 -0.00074 0.00713 D84 3.14052 0.00003 0.00232 -0.00339 -0.00107 3.13945 D85 0.00762 -0.00002 -0.00024 -0.00004 -0.00028 0.00734 D86 3.14034 -0.00003 -0.00087 0.00072 -0.00014 3.14020 D87 -3.11803 0.00004 0.00243 -0.00318 -0.00076 -3.11879 D88 0.01469 0.00003 0.00180 -0.00242 -0.00062 0.01407 D89 3.13785 0.00003 0.00153 -0.00224 -0.00070 3.13714 D90 0.00016 0.00002 0.00131 -0.00179 -0.00048 -0.00032 D91 0.00511 0.00003 0.00212 -0.00296 -0.00084 0.00427 D92 -3.13258 0.00003 0.00190 -0.00252 -0.00061 -3.13319 D93 -3.14153 -0.00001 -0.00135 0.00220 0.00085 -3.14069 D94 0.00474 -0.00004 -0.00236 0.00325 0.00089 0.00563 D95 -0.00385 -0.00001 -0.00114 0.00176 0.00063 -0.00322 D96 -3.14076 -0.00004 -0.00214 0.00281 0.00067 -3.14009 D97 -0.00022 -0.00000 -0.00011 0.00010 -0.00001 -0.00023 D98 -3.13284 -0.00003 -0.00125 0.00156 0.00031 -3.13253 D99 3.13667 0.00002 0.00089 -0.00094 -0.00005 3.13662 D100 0.00405 -0.00000 -0.00025 0.00052 0.00028 0.00433 D101 -3.11283 0.00010 0.00433 -0.00341 0.00093 -3.11190 D102 0.02536 0.00019 0.00052 0.00364 0.00416 0.02952 D103 0.00751 -0.00041 -0.00553 0.00189 -0.00363 0.00388 D104 -3.13748 -0.00031 -0.00933 0.00894 -0.00040 -3.13788 D105 -0.02188 0.00055 -0.00177 0.00845 0.00669 -0.01519 D106 3.11112 -0.00017 -0.00521 0.00446 -0.00074 3.11038 D107 3.14121 0.00111 0.00827 0.00309 0.01136 -3.13062 D108 -0.00897 0.00039 0.00483 -0.00090 0.00393 -0.00505 D109 3.13722 0.00017 0.00268 -0.00151 0.00116 3.13838 D110 -0.00130 0.00015 0.00271 -0.00199 0.00072 -0.00059 D111 -0.00097 0.00007 0.00652 -0.00858 -0.00207 -0.00304 D112 -3.13949 0.00005 0.00655 -0.00906 -0.00252 3.14118 D113 3.14071 0.00015 0.00121 0.00048 0.00169 -3.14079 D114 0.00192 -0.00009 -0.00155 0.00119 -0.00037 0.00155 D115 -0.00397 0.00017 0.00118 0.00096 0.00214 -0.00183 D116 3.14043 -0.00007 -0.00158 0.00166 0.00007 3.14051 D117 0.00270 -0.00020 -0.00201 0.00009 -0.00191 0.00079 D118 -3.13889 -0.00036 -0.00260 -0.00139 -0.00399 3.14030 D119 3.14145 0.00004 0.00080 -0.00061 0.00018 -3.14156 D120 -0.00015 -0.00012 0.00021 -0.00210 -0.00190 -0.00205 D121 3.13696 -0.00078 -0.00443 -0.00406 -0.00849 3.12847 D122 0.00386 -0.00008 -0.00105 -0.00009 -0.00114 0.00272 D123 -0.00463 -0.00063 -0.00385 -0.00261 -0.00645 -0.01108 D124 -3.13773 0.00008 -0.00047 0.00136 0.00089 -3.13684 Item Value Threshold Converged? Maximum Force 0.003091 0.000002 NO RMS Force 0.000659 0.000001 NO Maximum Displacement 0.411126 0.000006 NO RMS Displacement 0.104996 0.000004 NO Predicted change in Energy=-4.118608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974590 7.902398 6.671272 2 9 0 -1.996188 10.811011 2.873691 3 9 0 2.373268 9.471499 -0.033008 4 8 0 1.102374 8.425865 4.475982 5 7 0 1.135737 11.207078 5.043597 6 7 0 2.192939 10.944142 5.838833 7 7 0 2.698217 12.586754 4.374333 8 7 0 -0.482592 7.363475 6.505040 9 7 0 3.728731 4.220591 12.032018 10 6 0 3.103117 11.794354 5.402780 11 6 0 1.454236 12.181438 4.175499 12 6 0 -0.086580 10.426689 5.138700 13 6 0 -0.046845 9.191685 4.200430 14 6 0 -1.339138 8.336454 4.388396 15 6 0 -1.341519 7.124670 3.446823 16 6 0 -1.466766 7.866757 5.816077 17 6 0 -2.204232 7.202406 8.035503 18 6 0 -0.879317 6.989864 7.775060 19 6 0 2.949717 4.692919 11.316321 20 6 0 0.107690 6.403530 8.700061 21 6 0 -0.151155 6.330675 10.076179 22 6 0 0.775392 5.766319 10.938705 23 6 0 1.982666 5.274285 10.425916 24 6 0 2.258838 5.347587 9.055544 25 6 0 1.321863 5.910715 8.202183 26 6 0 0.069710 9.661815 2.755889 27 6 0 1.185260 9.332281 1.986252 28 6 0 1.283417 9.802087 0.686043 29 6 0 0.311486 10.596865 0.100129 30 6 0 -0.807041 10.929468 0.857472 31 6 0 -0.905523 10.458862 2.156576 32 1 0 4.087985 11.850164 5.845076 33 1 0 0.755979 12.565259 3.444479 34 1 0 0.948738 7.997492 5.338830 35 1 0 -2.200115 8.968793 4.160328 36 1 0 -2.764651 6.972957 8.929991 37 1 0 -1.074517 6.729113 10.481709 38 1 0 0.572212 5.712981 12.002087 39 1 0 3.194965 4.963214 8.666550 40 1 0 1.524013 5.963788 7.138771 41 1 0 1.969434 8.713331 2.402724 42 1 0 0.429159 10.943232 -0.919641 43 1 0 -1.600493 11.548500 0.456037 44 1 0 -0.934694 11.069314 4.900329 45 1 0 -0.169027 10.101834 6.176367 46 1 0 -0.467393 6.498890 3.639170 47 1 0 -2.242656 6.529053 3.604551 48 1 0 -1.321471 7.450553 2.404308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882512 0.000000 3 F 8.718316 5.416211 0.000000 4 O 4.659930 4.225795 4.799949 0.000000 5 N 5.519513 3.830707 5.505963 2.838741 0.000000 6 N 6.053802 5.134060 6.056378 3.064052 1.348782 7 N 7.707131 5.238571 5.406946 4.457583 2.189238 8 N 2.555019 5.230981 7.439474 2.785294 4.419060 9 N 9.339583 12.652402 13.227780 9.037464 10.216294 10 C 7.327682 5.776346 5.956184 4.025997 2.084344 11 C 6.644815 3.934234 5.089196 3.783970 1.343284 12 C 4.130547 2.987402 5.806014 2.419939 1.453311 13 C 4.042154 2.860488 4.884388 1.408231 2.484198 14 C 2.841590 2.974807 5.883799 2.444718 3.846398 15 C 3.697141 3.787635 5.605039 2.953792 5.035130 16 C 1.733829 4.196017 7.178639 2.951090 4.304357 17 C 1.715974 6.301556 9.550034 5.010058 6.012012 18 C 2.537958 6.314426 8.814973 4.107690 5.413523 19 C 8.183804 11.539975 12.327789 8.008607 9.223441 20 C 3.982844 7.602551 9.529521 4.787701 6.123781 21 C 4.694197 8.680632 10.882699 6.109284 7.124765 22 C 6.069282 9.908331 11.690169 6.996205 8.030194 23 C 6.751201 10.174611 11.276447 6.790367 8.055103 24 C 6.292899 9.282756 9.981058 5.637871 7.189626 25 C 4.976947 7.963365 9.033438 4.500969 6.169504 26 C 5.262465 2.366953 3.622229 2.356414 2.959368 27 C 6.426378 3.618813 2.346945 2.650890 3.586736 28 C 7.586989 4.069341 1.346885 4.036137 4.580839 29 C 7.825495 3.614397 2.352683 4.948418 5.048725 30 C 6.903744 2.343767 3.610124 4.796614 4.623320 31 C 5.585609 1.351966 4.064436 3.680268 3.614064 32 H 8.133107 6.850265 6.568879 4.744904 3.125971 33 H 6.787608 3.313248 4.927463 4.280021 2.132146 34 H 4.144508 4.760818 5.749662 0.975506 3.228556 35 H 2.835816 2.256277 6.225159 3.361672 4.113148 36 H 2.451478 7.211100 10.629030 6.074785 6.945853 37 H 4.416594 8.682932 11.400314 6.609582 7.383120 38 H 6.766900 10.766345 12.736316 8.017671 8.883876 39 H 7.119223 9.731495 9.832707 5.824924 7.506800 40 H 4.920792 7.353795 8.028679 3.651034 5.659736 41 H 6.581906 4.510902 2.582768 2.265575 3.726666 42 H 8.857434 4.504349 2.594547 5.991920 6.010746 43 H 7.335622 2.558421 4.510419 5.763359 5.352498 44 H 4.162545 2.302336 6.150889 3.364155 2.079949 45 H 3.599116 3.840457 6.739208 2.704929 2.051132 46 H 4.177261 4.638702 5.512771 2.622528 5.168121 47 H 3.438980 4.350870 6.572410 3.942906 5.947126 48 H 4.598255 3.459515 4.865782 3.334381 5.207226 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 4.519234 6.476118 0.000000 9 N 9.269323 11.388362 7.626300 0.000000 10 C 1.319631 1.359980 5.805599 10.084646 0.000000 11 C 2.200742 1.323369 5.691294 11.413733 2.091618 12 C 2.440113 3.606277 3.377423 10.029460 3.480578 13 C 3.282088 4.369451 2.973794 10.015015 4.259319 14 C 4.623783 5.862207 2.482044 10.052292 5.720112 15 C 5.727344 6.856683 3.185510 10.384925 6.736951 16 C 4.781658 6.457869 1.302520 8.884010 6.039923 17 C 6.177464 8.150421 2.309178 7.750058 7.495677 18 C 5.368804 7.462498 1.382001 6.857454 6.676124 19 C 8.345860 10.515088 6.485449 1.158524 9.242504 20 C 5.757782 7.978409 2.467397 5.383223 6.993256 21 C 6.688345 8.931320 3.732232 4.830246 7.891941 22 C 7.404592 9.659533 4.877583 3.508107 8.508935 23 C 7.296083 9.518712 5.080894 2.595877 8.306540 24 C 6.455463 8.632052 4.252566 3.505724 7.457633 25 C 5.628462 7.817690 2.871736 4.828785 6.754756 26 C 3.956893 4.252491 4.432102 11.359661 4.555800 27 C 4.296032 4.310866 5.203592 11.554914 4.627380 28 C 5.355629 4.833168 6.551819 12.878812 5.433972 29 C 6.049231 5.284408 7.218604 13.953652 6.111080 30 C 5.814985 5.234667 6.687046 13.800461 6.057821 31 C 4.836836 4.736382 5.354384 12.566491 5.328281 32 H 2.100503 2.153394 6.438642 9.829431 1.081066 33 H 3.228901 2.153457 6.161140 12.337608 3.152506 34 H 3.237404 5.005223 1.952109 8.172644 4.365959 35 H 5.100814 6.093364 3.320331 10.938927 6.136102 36 H 7.064225 9.061549 3.352713 7.704680 8.373637 37 H 7.071000 9.265286 4.070219 5.636251 8.300892 38 H 8.244847 10.485765 5.835603 3.491666 9.324131 39 H 6.691154 8.762890 4.894671 3.487516 7.571334 40 H 5.190494 7.272177 2.527292 5.642994 6.285120 41 H 4.102843 4.407014 4.966240 10.770475 4.447278 42 H 6.984833 5.989653 8.292878 14.960833 6.917186 43 H 6.612857 5.908462 7.440066 14.700416 6.830423 44 H 3.267805 3.972069 4.063587 10.932225 4.133045 45 H 2.530276 4.200386 2.775780 9.168980 3.764305 46 H 5.628157 6.900988 2.993485 9.655983 6.625768 47 H 6.645264 7.854968 3.493840 10.583414 7.715848 48 H 6.029280 6.813183 4.186562 11.341516 6.887411 11 12 13 14 15 11 C 0.000000 12 C 2.526067 0.000000 13 C 3.345518 1.551503 0.000000 14 C 4.757327 2.549693 1.561016 0.000000 15 C 5.823926 3.916713 2.552774 1.534596 0.000000 16 C 5.462620 2.986135 2.526247 1.508370 2.485909 17 C 7.285244 4.824097 4.829009 3.916101 4.669722 18 C 6.734594 4.403475 4.280071 3.673450 4.354933 19 C 10.454938 8.958695 8.936117 8.925569 9.287471 20 C 7.461171 5.376508 5.295694 4.941657 5.496977 21 C 8.463257 6.415621 6.536105 6.146977 6.782016 22 C 9.346419 7.490133 7.603522 7.347339 7.902830 23 C 9.330365 7.667052 7.630309 7.540750 7.948702 24 C 8.435861 6.829343 6.607980 6.607649 6.897706 25 C 7.453434 5.635837 5.352770 5.245008 5.583971 26 C 3.206354 2.507438 1.523583 2.531108 2.984302 27 C 3.603171 3.571167 2.537802 3.624162 3.659430 28 C 4.226913 4.700337 3.806981 4.767943 4.656259 29 C 4.519446 5.057135 4.349184 5.120863 5.097933 30 C 4.205960 4.370442 3.843586 4.412965 4.633237 31 C 3.551307 3.092695 2.553508 3.110250 3.601620 32 H 3.135899 4.466793 5.183550 6.627347 7.586924 33 H 1.081328 2.855482 3.549224 4.812825 5.830910 34 H 4.371987 2.648194 1.926976 2.500519 3.096253 35 H 4.865757 2.747671 2.165146 1.092314 2.155706 36 H 8.217815 5.785690 5.888800 4.951495 5.666873 37 H 8.711528 6.572353 6.824575 6.307300 7.051055 38 H 10.191878 8.352192 8.564488 8.276724 8.879626 39 H 8.677697 7.284491 6.952375 7.087978 7.245490 40 H 6.888035 5.148959 4.639048 4.625121 4.815537 41 H 3.928858 3.827317 2.743348 3.877058 3.817905 42 H 5.342694 6.102155 5.432276 6.172310 6.064876 43 H 4.854522 5.047547 4.689231 5.084190 5.346227 44 H 2.732980 1.090452 2.191717 2.809657 4.223553 45 H 3.311074 1.090449 2.178904 2.771744 4.205787 46 H 6.022595 4.221517 2.782628 2.167468 1.092105 47 H 6.778086 4.711033 3.502323 2.167362 1.091644 48 H 5.763935 4.226020 2.807538 2.172956 1.092446 16 17 18 19 20 16 C 0.000000 17 C 2.431269 0.000000 18 C 2.225230 1.366895 0.000000 19 C 7.735066 6.604883 5.698946 0.000000 20 C 3.596847 2.534724 1.474313 4.224704 0.000000 21 C 4.715807 3.023143 2.501978 3.719625 1.402144 22 C 5.973309 4.401033 3.774093 2.454072 2.421444 23 C 6.314278 5.192479 4.261595 1.437357 2.787347 24 C 5.542606 4.939619 3.766262 2.452961 2.422565 25 C 4.158852 3.758935 2.488412 3.718977 1.401772 26 C 3.866231 6.252505 5.764725 10.308509 6.778720 27 C 4.883499 7.253859 6.577211 10.568215 7.403646 28 C 6.134024 8.540292 7.927180 11.911463 8.783906 29 C 6.579341 8.990069 8.563471 12.946807 9.569975 30 C 5.865424 8.207756 7.961075 12.743441 9.100937 31 C 4.519508 6.844920 6.603181 11.489556 7.764633 32 H 6.835468 8.123522 7.212590 9.080547 7.325266 33 H 5.713230 7.655099 7.246597 11.346899 8.124551 34 H 2.465668 4.224385 3.208165 7.117199 3.813916 35 H 2.119856 4.258770 4.327465 9.798576 5.702255 36 H 3.489963 1.080197 2.211026 6.599026 2.937254 37 H 4.818320 2.735724 2.726177 4.586624 2.162842 38 H 6.860240 5.065650 4.648131 2.676440 3.405291 39 H 6.187688 5.879075 4.637007 2.674788 3.406889 40 H 3.783592 4.029655 2.689553 4.593437 2.153363 41 H 4.916822 7.171512 6.320421 9.827354 6.961159 42 H 7.643895 10.055999 9.640490 13.969194 10.641941 43 H 6.504087 8.757930 8.652709 13.625314 9.866740 44 H 3.373140 5.137511 4.990898 9.844391 6.106888 45 H 2.609502 4.000641 3.569971 8.087154 4.485874 46 H 2.758393 4.779047 4.185251 8.595163 5.094354 47 H 2.698575 4.481988 4.411823 9.476472 5.612852 48 H 3.440132 5.705366 5.408578 10.260193 6.540280 21 22 23 24 25 21 C 0.000000 22 C 1.385980 0.000000 23 C 2.406547 1.400913 0.000000 24 C 2.795752 2.433566 1.399844 0.000000 25 C 2.420333 2.794286 2.405555 1.386817 0.000000 26 C 8.045614 9.090178 9.040969 7.942952 6.730583 27 C 8.731698 9.645232 9.398464 8.185673 7.096730 28 C 10.113522 11.030076 10.763599 9.531136 8.463841 29 C 10.859833 11.875357 11.736463 10.561560 9.414039 30 C 10.322966 11.436496 11.459436 10.381011 9.146851 31 C 8.962762 10.098080 10.178578 9.150632 7.886460 32 H 8.144771 8.598343 8.286052 7.479064 6.963077 33 H 9.147260 10.118764 10.168752 9.264849 8.199935 34 H 5.141062 6.030488 5.862023 4.748929 3.562675 35 H 6.793761 8.065722 8.390628 7.547088 6.171933 36 H 2.925172 4.245328 5.259305 5.281386 4.284584 37 H 1.084345 2.134943 3.386149 3.879925 3.407147 38 H 2.148006 1.083932 2.160127 3.414723 3.878188 39 H 3.879887 3.414966 2.159121 1.084155 2.149861 40 H 3.401347 3.878005 3.389852 2.143289 1.083755 41 H 8.309985 9.108984 8.729194 7.461367 6.473618 42 H 11.938194 12.943750 12.777793 11.582887 10.456137 43 H 11.039629 12.205113 12.312729 11.282610 10.016365 44 H 7.061024 8.216334 8.522058 7.759035 6.527284 45 H 5.424988 6.509108 6.781864 6.065234 4.887961 46 H 6.446967 7.440725 7.318632 6.172110 4.936444 47 H 6.804094 7.967446 8.121503 7.167470 5.850329 48 H 7.841005 8.948151 8.944253 7.840919 6.555430 26 27 28 29 30 26 C 0.000000 27 C 1.394771 0.000000 28 C 2.403544 1.385963 0.000000 29 C 2.825922 2.433128 1.385502 0.000000 30 C 2.445327 2.791848 2.381258 1.391149 0.000000 31 C 1.394827 2.381086 2.717587 2.393560 1.385222 32 H 5.520732 5.445738 6.218990 6.988356 7.048769 33 H 3.061881 3.572514 3.939833 3.906000 3.436779 34 H 3.195972 3.616266 5.001699 5.882755 5.635761 35 H 2.757686 4.039740 4.989992 5.044202 4.085799 36 H 7.306373 8.329689 9.610073 10.028050 9.200640 37 H 8.342558 9.168199 10.533664 11.165022 10.504306 38 H 10.066676 10.667338 12.053192 12.867668 12.382104 39 H 8.171901 8.231284 9.526657 10.650635 10.611028 40 H 5.916084 6.165221 7.511865 8.513407 8.339455 41 H 2.152510 1.082348 2.145461 3.405648 3.874001 42 H 3.909061 3.407501 2.147135 1.083396 2.164835 43 H 3.411523 3.874740 3.379319 2.165166 1.083475 44 H 2.754724 4.000417 4.928091 4.981776 4.047288 45 H 3.456917 4.470276 5.687099 6.115277 5.420579 46 H 3.327575 3.673078 4.764178 5.470361 5.242444 47 H 3.985155 4.714614 5.627044 5.945730 5.382479 48 H 2.636034 3.162179 3.907376 4.227892 3.841899 31 32 33 34 35 31 C 0.000000 32 H 6.362065 0.000000 33 H 2.975936 4.168511 0.000000 34 H 4.429827 4.995421 4.948759 0.000000 35 H 2.812702 7.119050 4.710149 3.499652 0.000000 36 H 7.841367 8.958933 8.588337 5.266438 5.201129 37 H 9.124002 8.624092 9.323836 5.670234 6.800220 38 H 11.029105 9.377337 10.964494 7.054060 8.931925 39 H 9.454941 7.495884 9.539904 5.032504 8.090586 40 H 7.136568 6.549582 7.603755 2.776092 5.636516 41 H 3.372366 5.116421 4.170741 3.189822 4.532061 42 H 3.388082 7.744089 4.667261 6.936555 6.051246 43 H 2.135914 7.841653 3.939233 6.553618 4.553703 44 H 2.810993 5.170065 2.686210 3.629833 2.561460 45 H 4.102269 4.613953 3.793061 2.525692 3.077906 46 H 4.251049 7.365706 6.191557 2.672093 3.061756 47 H 4.396357 8.568033 6.741901 3.917784 2.502605 48 H 3.047017 7.775454 5.617649 3.750255 2.482071 36 37 38 39 40 36 H 0.000000 37 H 2.307345 0.000000 38 H 4.707437 2.460851 0.000000 39 H 6.294877 4.964038 4.308919 0.000000 40 H 4.756000 4.302710 4.961922 2.475345 0.000000 41 H 8.248981 8.858485 10.153920 7.402757 5.494409 42 H 11.089579 12.247882 13.940840 11.632082 9.535805 43 H 9.700452 11.136303 13.118125 11.566111 9.252594 44 H 6.030511 7.071683 9.021975 8.277860 6.092805 45 H 4.910151 5.543567 7.331472 6.627433 4.573405 46 H 5.787480 6.873278 8.463853 6.406693 4.061926 47 H 5.369343 6.978529 8.894271 7.592325 5.195963 48 H 6.700403 8.113314 9.935922 8.111764 5.720349 41 42 43 44 45 41 H 0.000000 42 H 4.287541 0.000000 43 H 4.957031 2.525535 0.000000 44 H 4.496960 5.978966 4.519363 0.000000 45 H 4.554266 7.170711 6.071582 1.774975 0.000000 46 H 3.517197 6.429520 6.075756 4.764207 4.416740 47 H 4.894605 6.862352 5.959896 4.899365 4.866100 48 H 3.524865 5.129537 4.546074 4.413066 4.752457 46 47 48 46 H 0.000000 47 H 1.775856 0.000000 48 H 1.777637 1.771532 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340057 0.0721513 0.0649195 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8483308187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.049351 -0.002087 0.000903 Rot= 0.999999 -0.000167 -0.000808 0.001230 Ang= -0.17 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1286 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1113 591. Error on total polarization charges = 0.01081 SCF Done: E(RM062X) = -1794.88299189 A.U. after 11 cycles NFock= 11 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 -0.000471198 0.000786448 -0.000257228 2 9 -0.001036225 0.000246183 0.000555903 3 9 -0.001889374 0.000576217 0.000969437 4 8 -0.002561391 0.000768914 0.000466268 5 7 -0.000856955 -0.002088934 0.001195763 6 7 -0.000315772 -0.000849910 0.000405020 7 7 -0.001769113 -0.000570454 -0.000424621 8 7 -0.000802197 0.000788689 0.000397903 9 7 -0.000875686 0.000696944 -0.000775654 10 6 -0.001464905 0.000372724 -0.000878342 11 6 0.002597270 0.001872158 0.000217515 12 6 0.001837299 0.000107203 -0.000405085 13 6 0.001117592 -0.000270216 0.000202425 14 6 0.000785532 0.000119633 0.000281194 15 6 -0.000119277 -0.000237337 0.000178614 16 6 0.000577332 -0.000521746 -0.000500686 17 6 0.000052300 -0.000143871 -0.000080504 18 6 0.000524728 -0.000156166 -0.000180190 19 6 0.001258337 -0.001144657 0.001228838 20 6 0.000462901 -0.000080873 0.000204395 21 6 0.000666916 -0.000429382 -0.000935945 22 6 0.000335368 0.000028986 -0.001236793 23 6 0.000177526 0.000074884 0.000265136 24 6 -0.001267097 0.000426077 0.000730513 25 6 -0.000726219 0.000228902 0.000275308 26 6 0.000128551 0.000162182 -0.000712483 27 6 -0.000302040 -0.000129610 0.000282990 28 6 0.001890241 -0.000413489 -0.001318730 29 6 0.000062685 -0.000152099 -0.000033083 30 6 0.000096691 -0.000163876 0.000252148 31 6 0.000950018 0.000314323 -0.000413518 32 1 -0.000237866 -0.000021097 -0.000127847 33 1 0.000187717 -0.000092943 -0.000392430 34 1 0.001126014 -0.000448099 -0.000336076 35 1 -0.000297767 0.000549978 -0.000143660 36 1 0.000228655 -0.000096740 -0.000167801 37 1 -0.000185094 0.000266121 -0.000160729 38 1 0.000437747 -0.000170750 0.000068327 39 1 0.000052790 -0.000011156 0.000385771 40 1 -0.000316832 0.000258059 -0.000122505 41 1 -0.000020647 0.000231649 0.000232006 42 1 0.000209744 -0.000098742 0.000098617 43 1 -0.000166082 -0.000002928 0.000143545 44 1 -0.000301230 0.000206726 -0.000504753 45 1 0.000072010 -0.000438096 0.000767103 46 1 0.000225984 0.000224971 0.000002678 47 1 -0.000134419 -0.000367114 0.000078569 48 1 0.000055438 -0.000207686 0.000222676 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597270 RMS 0.000709572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002776253 RMS 0.000485383 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= -2.42D-04 DEPred=-4.12D-04 R= 5.87D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 4.2426D-01 7.7459D-01 Trust test= 5.87D-01 RLast= 2.58D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00256 0.00309 0.00398 0.00614 0.00750 Eigenvalues --- 0.01059 0.01106 0.01181 0.01375 0.01496 Eigenvalues --- 0.01597 0.01689 0.01721 0.01770 0.01794 Eigenvalues --- 0.02026 0.02100 0.02106 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02198 0.02208 0.02209 Eigenvalues --- 0.02216 0.02218 0.02233 0.02242 0.02250 Eigenvalues --- 0.02264 0.02268 0.02288 0.02369 0.02470 Eigenvalues --- 0.02533 0.02567 0.02640 0.04256 0.04540 Eigenvalues --- 0.04822 0.05348 0.05406 0.05609 0.05655 Eigenvalues --- 0.05879 0.06644 0.07373 0.09434 0.12617 Eigenvalues --- 0.15664 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16046 0.16456 0.16658 Eigenvalues --- 0.17521 0.18495 0.19438 0.21993 0.22116 Eigenvalues --- 0.22357 0.22795 0.23269 0.23541 0.23729 Eigenvalues --- 0.23748 0.24379 0.24629 0.24930 0.24977 Eigenvalues --- 0.24994 0.24998 0.25000 0.25000 0.25113 Eigenvalues --- 0.26711 0.27105 0.28126 0.28996 0.29015 Eigenvalues --- 0.30654 0.31159 0.33165 0.34112 0.34517 Eigenvalues --- 0.34536 0.34628 0.34725 0.34782 0.35022 Eigenvalues --- 0.35337 0.35399 0.35493 0.35504 0.35531 Eigenvalues --- 0.35551 0.35604 0.35731 0.35819 0.36036 Eigenvalues --- 0.36147 0.39524 0.40114 0.41938 0.42563 Eigenvalues --- 0.43071 0.43148 0.44774 0.45768 0.46605 Eigenvalues --- 0.46741 0.46859 0.46890 0.47057 0.47476 Eigenvalues --- 0.47859 0.48070 0.48350 0.49694 0.52303 Eigenvalues --- 0.52560 0.53932 0.54190 0.57099 0.60201 Eigenvalues --- 0.64249 0.64979 1.29922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.79506211D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47312 0.27820 0.27216 -0.02348 Iteration 1 RMS(Cart)= 0.04607114 RMS(Int)= 0.00019929 Iteration 2 RMS(Cart)= 0.00061717 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27646 0.00006 0.00217 -0.00087 0.00130 3.27776 R2 3.24272 0.00047 0.00048 0.00075 0.00122 3.24394 R3 2.55485 0.00119 0.00103 0.00072 0.00175 2.55659 R4 2.54524 -0.00219 -0.00261 -0.00100 -0.00361 2.54163 R5 2.66117 -0.00132 -0.00233 -0.00071 -0.00304 2.65813 R6 1.84344 -0.00028 -0.00168 0.00028 -0.00140 1.84204 R7 2.54883 -0.00103 0.00055 -0.00145 -0.00090 2.54793 R8 2.53844 0.00139 0.00118 0.00126 0.00244 2.54088 R9 2.74636 -0.00230 -0.00269 -0.00176 -0.00445 2.74191 R10 2.49374 -0.00004 -0.00020 -0.00001 -0.00021 2.49353 R11 2.56999 -0.00039 -0.00007 -0.00039 -0.00046 2.56953 R12 2.50080 -0.00278 -0.00141 -0.00227 -0.00368 2.49712 R13 2.46141 -0.00078 -0.00119 -0.00008 -0.00128 2.46013 R14 2.61160 -0.00079 -0.00023 -0.00065 -0.00088 2.61072 R15 2.18929 -0.00135 -0.00031 -0.00041 -0.00072 2.18857 R16 2.04292 -0.00027 0.00001 -0.00053 -0.00052 2.04240 R17 2.04341 0.00011 0.00024 -0.00000 0.00023 2.04365 R18 2.93192 -0.00129 -0.00040 -0.00141 -0.00181 2.93010 R19 2.06066 0.00047 0.00010 0.00092 0.00102 2.06168 R20 2.06065 0.00085 0.00068 0.00049 0.00117 2.06182 R21 2.94989 -0.00104 -0.00156 0.00009 -0.00147 2.94843 R22 2.87915 0.00012 0.00139 -0.00106 0.00033 2.87948 R23 2.89997 0.00017 -0.00005 0.00020 0.00015 2.90011 R24 2.85041 -0.00107 -0.00124 -0.00068 -0.00192 2.84849 R25 2.06417 0.00058 0.00048 0.00035 0.00083 2.06501 R26 2.06378 0.00005 -0.00011 -0.00004 -0.00015 2.06363 R27 2.06291 0.00032 0.00008 0.00047 0.00055 2.06345 R28 2.06442 -0.00027 0.00002 -0.00027 -0.00025 2.06418 R29 2.58306 0.00003 0.00006 -0.00004 0.00002 2.58308 R30 2.04128 -0.00024 -0.00007 -0.00035 -0.00042 2.04086 R31 2.78605 -0.00009 -0.00021 0.00012 -0.00008 2.78596 R32 2.71621 0.00072 0.00019 0.00088 0.00107 2.71728 R33 2.64967 -0.00108 -0.00039 -0.00107 -0.00147 2.64820 R34 2.64897 -0.00134 -0.00035 -0.00139 -0.00173 2.64723 R35 2.61912 0.00018 -0.00030 0.00034 0.00004 2.61916 R36 2.04911 0.00020 0.00023 0.00018 0.00041 2.04953 R37 2.64734 -0.00103 -0.00006 -0.00122 -0.00128 2.64606 R38 2.04833 -0.00001 0.00014 -0.00008 0.00007 2.04840 R39 2.64532 -0.00075 -0.00020 -0.00080 -0.00100 2.64432 R40 2.62070 0.00035 -0.00025 0.00051 0.00027 2.62097 R41 2.04876 -0.00009 0.00014 -0.00021 -0.00007 2.04869 R42 2.04800 0.00007 0.00005 0.00004 0.00009 2.04810 R43 2.63573 -0.00041 0.00007 -0.00058 -0.00051 2.63522 R44 2.63584 -0.00003 -0.00015 0.00015 0.00000 2.63584 R45 2.61909 0.00016 0.00051 -0.00013 0.00038 2.61947 R46 2.04534 -0.00006 -0.00011 0.00008 -0.00003 2.04531 R47 2.61822 -0.00023 0.00033 -0.00034 -0.00001 2.61822 R48 2.62889 0.00024 -0.00019 0.00034 0.00015 2.62905 R49 2.04732 -0.00010 0.00004 -0.00017 -0.00013 2.04719 R50 2.61769 -0.00033 -0.00023 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2.07400 A74 2.14301 -0.00016 -0.00102 0.00002 -0.00100 2.14201 A75 2.06117 0.00009 0.00076 0.00001 0.00077 2.06194 A76 2.10047 -0.00027 -0.00160 -0.00031 -0.00191 2.09856 A77 2.12154 0.00019 0.00084 0.00030 0.00114 2.12268 A78 2.07887 0.00003 -0.00020 0.00021 0.00000 2.07887 A79 2.12199 0.00019 0.00083 0.00029 0.00113 2.12312 A80 2.08233 -0.00023 -0.00063 -0.00050 -0.00113 2.08120 A81 2.07714 0.00018 0.00017 0.00083 0.00100 2.07813 A82 2.05591 0.00004 -0.00021 -0.00014 -0.00034 2.05557 A83 2.15003 -0.00022 0.00007 -0.00071 -0.00064 2.14939 A84 3.14325 -0.00011 -0.00243 0.00306 0.00063 3.14387 A85 3.14567 -0.00027 -0.00198 -0.00472 -0.00670 3.13896 D1 0.00608 -0.00030 -0.00340 -0.00351 -0.00690 -0.00082 D2 3.11274 -0.00001 0.00695 -0.00475 0.00221 3.11496 D3 0.00330 0.00023 0.00185 0.00330 0.00515 0.00845 D4 -3.11756 0.00014 0.00228 0.00183 0.00411 -3.11345 D5 1.25051 -0.00027 -0.02965 0.00668 -0.02297 1.22753 D6 -0.87077 0.00050 -0.02654 0.00489 -0.02165 -0.89242 D7 -2.96797 -0.00015 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0.00301 0.00228 0.00528 3.13328 D26 -0.01365 0.00027 0.00393 0.00266 0.00659 -0.00706 D27 -3.11968 -0.00004 -0.00658 0.00390 -0.00267 -3.12235 D28 0.01649 -0.00009 -0.00247 -0.00004 -0.00251 0.01398 D29 -3.13763 -0.00009 -0.00243 -0.00088 -0.00330 -3.14093 D30 0.95764 0.00004 0.00513 -0.01406 -0.00893 0.94871 D31 3.08660 -0.00025 0.00092 -0.01154 -0.01061 3.07599 D32 -1.08153 0.00006 0.00269 -0.01159 -0.00890 -1.09042 D33 3.07812 -0.00000 0.00593 -0.01472 -0.00879 3.06933 D34 -1.07611 -0.00029 0.00173 -0.01220 -0.01047 -1.08658 D35 1.03895 0.00002 0.00349 -0.01225 -0.00876 1.03019 D36 -1.10147 0.00008 0.00552 -0.01320 -0.00767 -1.10915 D37 1.02749 -0.00021 0.00132 -0.01068 -0.00936 1.01813 D38 -3.14064 0.00010 0.00308 -0.01072 -0.00764 3.13490 D39 -1.04809 0.00051 0.02965 0.00828 0.03793 -1.01016 D40 1.08140 0.00038 0.02690 0.00719 0.03409 1.11549 D41 -3.13731 -0.00001 0.02593 0.00712 0.03306 -3.10426 D42 3.11798 0.00064 0.03146 0.00683 0.03829 -3.12692 D43 -1.03572 0.00052 0.02871 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-0.00032 D98 -3.13253 -0.00003 -0.00048 -0.00054 -0.00101 -3.13354 D99 3.13662 0.00002 0.00019 0.00051 0.00070 3.13733 D100 0.00433 -0.00001 -0.00028 0.00005 -0.00023 0.00410 D101 -3.11190 0.00000 0.00077 0.00129 0.00206 -3.10984 D102 0.02952 -0.00007 -0.00138 0.00081 -0.00056 0.02896 D103 0.00388 -0.00010 -0.00026 -0.00340 -0.00367 0.00021 D104 -3.13788 -0.00017 -0.00241 -0.00388 -0.00629 3.13901 D105 -0.01519 -0.00011 -0.00353 0.00073 -0.00280 -0.01799 D106 3.11038 0.00001 -0.00123 -0.00098 -0.00221 3.10817 D107 -3.13062 -0.00001 -0.00250 0.00553 0.00302 -3.12759 D108 -0.00505 0.00011 -0.00020 0.00381 0.00361 -0.00143 D109 3.13838 0.00005 0.00028 0.00157 0.00185 3.14024 D110 -0.00059 0.00002 0.00071 0.00077 0.00148 0.00089 D111 -0.00304 0.00012 0.00243 0.00205 0.00448 0.00144 D112 3.14118 0.00009 0.00286 0.00125 0.00410 -3.13790 D113 -3.14079 0.00001 -0.00024 0.00089 0.00065 -3.14014 D114 0.00155 -0.00003 -0.00015 -0.00090 -0.00105 0.00050 D115 -0.00183 0.00004 -0.00067 0.00169 0.00103 -0.00080 D116 3.14051 -0.00000 -0.00058 -0.00010 -0.00067 3.13984 D117 0.00079 -0.00003 0.00019 -0.00137 -0.00118 -0.00039 D118 3.14030 -0.00000 0.00095 -0.00202 -0.00107 3.13923 D119 -3.14156 0.00001 0.00010 0.00044 0.00054 -3.14101 D120 -0.00205 0.00004 0.00086 -0.00021 0.00065 -0.00140 D121 3.12847 0.00007 0.00252 -0.00311 -0.00059 3.12788 D122 0.00272 -0.00005 0.00024 -0.00142 -0.00118 0.00154 D123 -0.01108 0.00005 0.00177 -0.00247 -0.00070 -0.01178 D124 -3.13684 -0.00008 -0.00051 -0.00078 -0.00129 -3.13813 Item Value Threshold Converged? Maximum Force 0.002776 0.000002 NO RMS Force 0.000485 0.000001 NO Maximum Displacement 0.176145 0.000006 NO RMS Displacement 0.046171 0.000004 NO Predicted change in Energy=-1.418462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977465 7.891110 6.642444 2 9 0 -1.994964 10.835412 2.914386 3 9 0 2.327876 9.526535 -0.074615 4 8 0 1.104571 8.391348 4.424152 5 7 0 1.149976 11.149924 5.060548 6 7 0 2.203479 10.864610 5.852163 7 7 0 2.723043 12.527869 4.413619 8 7 0 -0.482219 7.359971 6.491488 9 7 0 3.726387 4.293834 12.065173 10 6 0 3.118963 11.715926 5.429922 11 6 0 1.477961 12.136152 4.207516 12 6 0 -0.075125 10.376808 5.142351 13 6 0 -0.045178 9.163293 4.177639 14 6 0 -1.334698 8.304499 4.361912 15 6 0 -1.322463 7.083090 3.432807 16 6 0 -1.466241 7.847372 5.792246 17 6 0 -2.208823 7.205831 8.015897 18 6 0 -0.881636 6.997778 7.763461 19 6 0 2.945700 4.751044 11.342142 20 6 0 0.104950 6.426019 8.697918 21 6 0 -0.156886 6.365884 10.073293 22 6 0 0.769170 5.813979 10.944396 23 6 0 1.979688 5.320847 10.442272 24 6 0 2.258097 5.382835 9.072336 25 6 0 1.322146 5.933662 8.209644 26 6 0 0.057752 9.666434 2.743034 27 6 0 1.162508 9.347315 1.954173 28 6 0 1.251335 9.848137 0.664700 29 6 0 0.280076 10.665918 0.110172 30 6 0 -0.826518 10.990899 0.888220 31 6 0 -0.915499 10.489139 2.176035 32 1 0 4.103754 11.756952 5.873333 33 1 0 0.785469 12.534190 3.478436 34 1 0 0.974845 7.957869 5.287540 35 1 0 -2.197704 8.931218 4.124099 36 1 0 -2.770581 6.981202 8.910501 37 1 0 -1.082648 6.766918 10.471309 38 1 0 0.564698 5.770628 12.008021 39 1 0 3.197739 4.998851 8.691618 40 1 0 1.526595 5.978765 7.146253 41 1 0 1.946386 8.714134 2.349220 42 1 0 0.391366 11.036193 -0.901811 43 1 0 -1.618548 11.627650 0.512310 44 1 0 -0.921199 11.028202 4.918503 45 1 0 -0.155622 10.030024 6.173704 46 1 0 -0.440557 6.471209 3.633714 47 1 0 -2.216482 6.477412 3.594677 48 1 0 -1.302837 7.398120 2.387091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.851045 0.000000 3 F 8.714364 5.416109 0.000000 4 O 4.672694 4.226105 4.798337 0.000000 5 N 5.491633 3.820417 5.512962 2.831396 0.000000 6 N 6.025647 5.124286 6.077222 3.060039 1.348304 7 N 7.678737 5.231798 5.413724 4.441888 2.189016 8 N 2.555611 5.211789 7.463534 2.802770 4.367539 9 N 9.342806 12.619945 13.293287 9.058076 10.134527 10 C 7.298346 5.766757 5.976553 4.015242 2.081755 11 C 6.618162 3.927508 5.086168 3.769603 1.344576 12 C 4.105186 2.976563 5.806386 2.418583 1.450956 13 C 4.036338 2.862421 4.883134 1.406624 2.480851 14 C 2.840845 2.989448 5.881377 2.441608 3.841633 15 C 3.700500 3.847199 5.621157 2.929982 5.030073 16 C 1.734517 4.182105 7.185747 2.962543 4.276309 17 C 1.716622 6.264583 9.561573 5.028385 5.964183 18 C 2.539138 6.283348 8.839175 4.127716 5.354765 19 C 8.187249 11.508986 12.390697 8.031198 9.144873 20 C 3.984061 7.569784 9.566188 4.809037 6.052918 21 C 4.696030 8.637428 10.915301 6.132420 7.051421 22 C 6.071123 9.865915 11.731634 7.019181 7.952169 23 C 6.754133 10.142847 11.331988 6.812604 7.976811 24 C 6.293403 9.259561 10.042004 5.655740 7.112081 25 C 4.977386 7.941670 9.085658 4.518573 6.095558 26 C 5.250687 2.368441 3.621075 2.355384 2.960501 27 C 6.421822 3.620231 2.346526 2.649156 3.591535 28 C 7.579322 4.071149 1.344974 4.034508 4.585674 29 C 7.809079 3.614990 2.350707 4.946098 5.049477 30 C 6.880869 2.344097 3.608548 4.794746 4.619539 31 C 5.563297 1.352891 4.063436 3.679054 3.608773 32 H 8.104315 6.840977 6.595953 4.735242 3.123124 33 H 6.762308 3.306783 4.903996 4.261378 2.133574 34 H 4.178633 4.767796 5.748401 0.974767 3.204904 35 H 2.834063 2.265052 6.201974 3.359541 4.123901 36 H 2.452512 7.170070 10.639797 6.093655 6.897184 37 H 4.417505 8.630878 11.422070 6.632557 7.312434 38 H 6.769991 10.719054 12.775200 8.042059 8.806064 39 H 7.120212 9.716276 9.904718 5.839662 7.430592 40 H 4.919089 7.341464 8.085151 3.661761 5.588640 41 H 6.584333 4.511482 2.584668 2.262341 3.730769 42 H 8.840608 4.505357 2.591021 5.989136 6.011502 43 H 7.306636 2.557205 4.509260 5.761210 5.345972 44 H 4.128141 2.281803 6.143511 3.361715 2.079606 45 H 3.571759 3.828183 6.742608 2.708187 2.048873 46 H 4.183835 4.688270 5.545353 2.588271 5.143542 47 H 3.444782 4.416336 6.588781 3.921807 5.942574 48 H 4.599505 3.545709 4.875677 3.306318 5.219167 6 7 8 9 10 6 N 0.000000 7 N 2.259599 0.000000 8 N 4.461413 6.426385 0.000000 9 N 9.170379 11.285049 7.627551 0.000000 10 C 1.319521 1.359734 5.750633 9.974115 0.000000 11 C 2.201830 1.321420 5.645417 11.326966 2.088960 12 C 2.435943 3.603868 3.329745 9.968929 3.475361 13 C 3.279476 4.363382 2.965952 10.007474 4.253931 14 C 4.614511 5.857030 2.480715 10.051879 5.710830 15 C 5.708366 6.853739 3.184054 10.382128 6.721451 16 C 4.751227 6.431000 1.301844 8.884855 6.010081 17 C 6.126729 8.100852 2.308407 7.752618 7.444026 18 C 5.303149 7.402504 1.381533 6.859294 6.611438 19 C 8.250239 10.417918 6.487370 1.158141 9.137502 20 C 5.674790 7.902039 2.466854 5.385112 6.909934 21 C 6.605134 8.848501 3.731405 4.831231 7.804808 22 C 7.314161 9.567915 4.876931 3.508863 8.412130 23 C 7.200868 9.425413 5.082097 2.596059 8.204793 24 C 6.357858 8.542327 4.251962 3.506975 7.356379 25 C 5.536128 7.736659 2.870915 4.830582 6.662580 26 C 3.963137 4.252346 4.434213 11.367762 4.559693 27 C 4.310467 4.312780 5.219376 11.590663 4.638843 28 C 5.371180 4.837487 6.568686 12.920796 5.448304 29 C 6.058830 5.287212 7.227141 13.978647 6.120584 30 C 5.817006 5.233555 6.685715 13.802316 6.059666 31 C 4.835589 4.733095 5.348136 12.558821 5.326319 32 H 2.099468 2.152078 6.383315 9.704608 1.080791 33 H 3.229988 2.151465 6.120299 12.259059 3.150087 34 H 3.205852 4.970397 1.982425 8.181226 4.329031 35 H 5.108290 6.101924 3.319072 10.938961 6.142209 36 H 7.012529 9.009294 3.351371 7.706134 8.319781 37 H 6.994729 9.185177 4.068318 5.637674 8.219599 38 H 8.156522 10.392003 5.835597 3.490052 9.227255 39 H 6.592282 8.672527 4.894645 3.486745 7.467527 40 H 5.099444 7.196496 2.524239 5.645694 6.196487 41 H 4.118404 4.405622 4.989014 10.821608 4.458297 42 H 6.994952 5.992963 8.302929 14.990812 6.927674 43 H 6.610911 5.905931 7.433363 14.690876 6.828961 44 H 3.265286 3.972960 4.015333 10.864008 4.130063 45 H 2.522951 4.198077 2.708659 9.093035 3.757444 46 H 5.586986 6.877481 2.993076 9.653699 6.588141 47 H 6.624183 7.853509 3.489712 10.575208 7.699164 48 H 6.026403 6.828533 4.185803 11.339973 6.888729 11 12 13 14 15 11 C 0.000000 12 C 2.526120 0.000000 13 C 3.340469 1.550544 0.000000 14 C 4.755676 2.547563 1.560240 0.000000 15 C 5.828892 3.914968 2.552152 1.534675 0.000000 16 C 5.438136 2.958988 2.521512 1.507356 2.484301 17 C 7.239075 4.781739 4.821332 3.914431 4.669626 18 C 6.679471 4.351842 4.271679 3.671965 4.353869 19 C 10.372895 8.900113 8.929916 8.925943 9.285107 20 C 7.392868 5.318197 5.286600 4.939861 5.494601 21 C 8.389044 6.356759 6.526616 6.145351 6.780045 22 C 9.265949 7.429399 7.594081 7.345614 7.899971 23 C 9.250529 7.607507 7.622998 7.540432 7.946213 24 C 8.359568 6.769673 6.599622 6.605483 6.893153 25 C 7.383237 5.576934 5.343890 5.242588 5.579723 26 C 3.203312 2.505795 1.523757 2.532696 3.009061 27 C 3.599261 3.571565 2.536961 3.622252 3.672622 28 C 4.223496 4.699825 3.806665 4.768623 4.683197 29 C 4.514947 5.052978 4.348328 5.124557 5.142440 30 C 4.199995 4.363408 3.843294 4.420580 4.689548 31 C 3.545168 3.085106 2.553771 3.118724 3.653255 32 H 3.132655 4.461184 5.178424 6.616690 7.566042 33 H 1.081451 2.857189 3.541440 4.813099 5.844651 34 H 4.344839 2.640982 1.930123 2.512156 3.079431 35 H 4.877405 2.762592 2.165663 1.092754 2.158590 36 H 8.169558 5.744090 5.881269 4.950003 5.666794 37 H 8.638316 6.514922 6.813901 6.304952 7.049680 38 H 10.109492 8.292388 8.555526 8.275941 8.877963 39 H 8.602666 7.227126 6.945149 7.086371 7.240951 40 H 6.822900 5.091553 4.628646 4.620454 4.808986 41 H 3.922102 3.827868 2.740654 3.870949 3.810491 42 H 5.338148 6.097893 5.431310 6.176425 6.111722 43 H 4.847833 5.038258 4.688623 5.093460 5.410175 44 H 2.736608 1.090992 2.189561 2.810575 4.234645 45 H 3.312139 1.091068 2.178921 2.765908 4.190281 46 H 6.008455 4.202765 2.774797 2.165806 1.092025 47 H 6.785706 4.710201 3.502622 2.168972 1.091933 48 H 5.787550 4.239260 2.811336 2.173122 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.430561 0.000000 18 C 2.224694 1.366907 0.000000 19 C 7.736525 6.607494 5.701163 0.000000 20 C 3.596084 2.535114 1.474269 4.226975 0.000000 21 C 4.715568 3.024704 2.501974 3.720716 1.401367 22 C 5.972973 4.402477 3.774240 2.454651 2.421248 23 C 6.315101 5.194621 4.263250 1.437922 2.789053 24 C 5.541086 4.938902 3.765517 2.454379 2.421666 25 C 4.157067 3.758150 2.487584 3.721163 1.400855 26 C 3.863836 6.244598 5.762713 10.317265 6.779614 27 C 4.887837 7.259223 6.591409 10.603746 7.424991 28 C 6.138404 8.543686 7.941443 11.952364 8.806684 29 C 6.578737 8.981498 8.566076 12.971061 9.578977 30 C 5.860074 8.187874 7.950912 12.745583 9.093797 31 C 4.512120 6.823253 6.588633 11.482687 7.751466 32 H 6.805603 8.071673 7.146778 8.962796 7.237926 33 H 5.691236 7.612210 7.196703 11.273057 8.063241 34 H 2.495162 4.259722 3.240136 7.129249 3.838484 35 H 2.119546 4.257132 4.326105 9.799418 5.700707 36 H 3.489279 1.079975 2.209997 6.600178 2.936341 37 H 4.817485 2.736780 2.725095 4.587993 2.161369 38 H 6.861009 5.068460 4.649093 2.674344 3.405538 39 H 6.186529 5.878628 4.636646 2.673987 3.406199 40 H 3.779166 4.026824 2.686803 4.596372 2.151459 41 H 4.924604 7.186930 6.344887 9.878125 6.995164 42 H 7.643930 10.047794 9.644494 13.997932 10.653194 43 H 6.495492 8.729531 8.634694 13.616362 9.850462 44 H 3.343377 5.085503 4.933525 9.778484 6.042934 45 H 2.574334 3.947831 3.499848 8.012401 4.407766 46 H 2.757737 4.782255 4.186483 8.593344 5.093701 47 H 2.696101 4.480830 4.408101 9.468457 5.606671 48 H 3.438548 5.704493 5.407684 10.259143 6.538608 21 22 23 24 25 21 C 0.000000 22 C 1.386002 0.000000 23 C 2.406907 1.400236 0.000000 24 C 2.792928 2.430514 1.399313 0.000000 25 C 2.418169 2.792664 2.406768 1.386958 0.000000 26 C 8.041915 9.088997 9.047443 7.953038 6.739147 27 C 8.749276 9.667641 9.430167 8.221050 7.128073 28 C 10.130686 11.053464 10.799434 9.572922 8.500253 29 C 10.860249 11.881117 11.756307 10.589803 9.438305 30 C 10.305568 11.422495 11.458804 10.389658 9.153996 31 C 8.941108 10.078660 10.169760 9.149045 7.884406 32 H 8.053343 8.494355 8.173757 7.366780 6.863410 33 H 9.078996 10.045002 10.097202 9.197947 8.138754 34 H 5.169010 6.052982 5.876636 4.754179 3.571655 35 H 6.792554 8.064488 8.390751 7.545213 6.169795 36 H 2.926107 4.246054 5.260053 5.279069 4.282401 37 H 1.084564 2.135681 3.386719 3.877292 3.404773 38 H 2.148997 1.083968 2.157793 3.411192 3.876594 39 H 3.877024 3.411362 2.156877 1.084120 2.150353 40 H 3.398755 3.876433 3.391443 2.144767 1.083805 41 H 8.342621 9.147337 8.775704 7.509661 6.516538 42 H 11.940070 12.951713 12.801412 11.615884 10.484311 43 H 11.010678 12.179014 12.301512 11.282736 10.015894 44 H 6.992370 8.145972 8.455830 7.696260 6.466725 45 H 5.350954 6.433488 6.704966 5.985355 4.807185 46 H 6.446685 7.439185 7.316924 6.168137 4.933074 47 H 6.799032 7.960693 8.113879 7.157144 5.840845 48 H 7.839415 8.945959 8.942929 7.837993 6.552656 26 27 28 29 30 26 C 0.000000 27 C 1.394499 0.000000 28 C 2.403566 1.386165 0.000000 29 C 2.824953 2.432641 1.385500 0.000000 30 C 2.444683 2.791747 2.381877 1.391231 0.000000 31 C 1.394829 2.381407 2.718489 2.393416 1.384972 32 H 5.526226 5.460503 6.237767 7.001778 7.053069 33 H 3.048674 3.552704 3.917783 3.884722 3.418987 34 H 3.199182 3.616229 5.002021 5.883993 5.638989 35 H 2.744989 4.021535 4.970317 5.025952 4.073493 36 H 7.297094 8.334157 9.611886 10.016458 9.176820 37 H 8.332703 9.178278 10.540919 11.154030 10.475840 38 H 10.063513 10.687840 12.073462 12.868710 12.362714 39 H 8.187277 8.273117 9.577864 10.689697 10.629784 40 H 5.928300 6.199789 7.553697 8.545739 8.355932 41 H 2.151489 1.082333 2.146315 3.405787 3.873910 42 H 3.907996 3.406408 2.145922 1.083327 2.165526 43 H 3.410642 3.874683 3.380254 2.165968 1.083545 44 H 2.746893 3.994305 4.920091 4.969342 4.031568 45 H 3.456476 4.473031 5.688738 6.112334 5.413846 46 H 3.354264 3.696303 4.804288 5.525417 5.302291 47 H 4.008403 4.727067 5.654405 5.993176 5.443204 48 H 2.668922 3.172492 3.936116 4.285846 3.921932 31 32 33 34 35 31 C 0.000000 32 H 6.361624 0.000000 33 H 2.961718 4.165410 0.000000 34 H 4.434207 4.956437 4.924574 0.000000 35 H 2.804661 7.124112 4.722035 3.516543 0.000000 36 H 7.816648 8.904417 8.543330 5.301692 5.200038 37 H 9.093649 8.540527 9.254813 5.702903 6.798134 38 H 11.005603 9.273370 10.887991 7.079344 8.931765 39 H 9.461227 7.378043 9.475106 5.028399 8.089286 40 H 7.142154 6.453645 7.548228 2.770577 5.632122 41 H 3.372094 5.131505 4.149178 3.185836 4.513403 42 H 3.388259 7.759117 4.646060 6.937189 6.032742 43 H 2.135056 7.842323 3.924158 6.557118 4.544358 44 H 2.794952 5.166520 2.693420 3.627412 2.580288 45 H 4.095066 4.605952 3.797496 2.521323 3.094892 46 H 4.300483 7.321594 6.187648 2.636031 3.062627 47 H 4.449613 8.544659 6.760900 3.904113 2.510339 48 H 3.122335 7.770749 5.650776 3.730115 2.483621 36 37 38 39 40 36 H 0.000000 37 H 2.308930 0.000000 38 H 4.710012 2.463296 0.000000 39 H 6.292731 4.961358 4.304309 0.000000 40 H 4.752175 4.299457 4.960379 2.478126 0.000000 41 H 8.264577 8.884539 10.191454 7.456220 5.538050 42 H 11.078010 12.237128 13.943457 11.677290 9.572756 43 H 9.666761 11.094844 13.085207 11.577507 9.263424 44 H 5.977831 7.001305 8.950489 8.219192 6.037498 45 H 4.860388 5.475093 7.259516 6.549627 4.493151 46 H 5.790819 6.874041 8.463474 6.402143 4.055875 47 H 5.368316 6.975491 8.889256 7.581474 5.183914 48 H 6.699475 8.111812 9.934723 8.109177 5.715757 41 42 43 44 45 41 H 0.000000 42 H 4.287103 0.000000 43 H 4.956971 2.527709 0.000000 44 H 4.492123 5.966485 4.501130 0.000000 45 H 4.558145 7.167600 6.061679 1.777076 0.000000 46 H 3.518257 6.488617 6.141637 4.758979 4.381541 47 H 4.887080 6.913881 6.031870 4.913243 4.849698 48 H 3.505821 5.188716 4.637176 4.441981 4.751996 46 47 48 46 H 0.000000 47 H 1.776364 0.000000 48 H 1.776727 1.772206 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359387 0.0724378 0.0649785 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6998664197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.003728 0.002459 0.000968 Rot= 1.000000 0.000089 -0.000062 -0.000052 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 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1275 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2402 610. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88312699 A.U. after 10 cycles NFock= 10 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 -0.000059873 0.000017681 -0.000121262 2 9 -0.000521713 -0.000167026 0.000103460 3 9 -0.000635183 0.000208374 0.000346769 4 8 -0.000800532 0.000107949 0.000527933 5 7 -0.000610390 -0.000988541 0.000170997 6 7 -0.000072529 0.000255221 -0.000180532 7 7 -0.000567862 -0.000406548 0.000173127 8 7 -0.000134081 0.000015262 -0.000317636 9 7 -0.000408582 0.000101190 -0.000231929 10 6 0.000288450 0.000153726 -0.000102520 11 6 0.000478780 0.000578308 0.000125232 12 6 0.000565423 0.000270363 0.000058542 13 6 0.000285883 -0.000116935 0.000213821 14 6 0.000454445 0.000106305 0.000101784 15 6 -0.000022373 0.000004244 0.000049960 16 6 -0.000018413 -0.000082835 0.000072293 17 6 0.000023480 0.000136060 0.000115648 18 6 0.000168802 -0.000131217 -0.000157311 19 6 0.000637356 -0.000119814 0.000319733 20 6 0.000125976 -0.000028070 0.000055974 21 6 0.000220601 -0.000143376 -0.000237301 22 6 0.000018189 0.000038693 -0.000427084 23 6 -0.000018249 -0.000098981 0.000132020 24 6 -0.000426115 0.000144746 0.000176781 25 6 -0.000159087 0.000063998 0.000101245 26 6 0.000047502 -0.000067132 -0.000243677 27 6 -0.000126932 -0.000152874 0.000024474 28 6 0.000623339 -0.000155264 -0.000508279 29 6 0.000041720 -0.000016264 -0.000000957 30 6 0.000023363 -0.000065581 0.000102031 31 6 0.000262655 0.000059117 -0.000190832 32 1 -0.000008941 0.000012006 -0.000007356 33 1 0.000062351 -0.000057402 -0.000141715 34 1 0.000140415 0.000129868 -0.000159103 35 1 -0.000125678 0.000356085 -0.000201076 36 1 0.000055243 -0.000005818 -0.000037773 37 1 -0.000059996 0.000084430 -0.000037552 38 1 0.000123627 -0.000057133 0.000034971 39 1 0.000032797 -0.000010933 0.000108253 40 1 -0.000069332 0.000057446 -0.000022076 41 1 -0.000028219 0.000103592 0.000062474 42 1 0.000064766 -0.000039407 0.000028665 43 1 -0.000061138 -0.000005219 0.000043462 44 1 0.000031855 0.000012003 -0.000080106 45 1 0.000073613 -0.000080786 0.000140709 46 1 0.000028664 0.000067992 -0.000015170 47 1 -0.000026881 -0.000095444 0.000017918 48 1 0.000082805 0.000007942 0.000012970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988541 RMS 0.000239141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748157 RMS 0.000169519 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= -1.35D-04 DEPred=-1.42D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 7.1352D-01 3.7953D-01 Trust test= 9.52D-01 RLast= 1.27D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00257 0.00306 0.00616 0.00735 0.00808 Eigenvalues --- 0.01089 0.01106 0.01228 0.01480 0.01499 Eigenvalues --- 0.01641 0.01685 0.01770 0.01793 0.01832 Eigenvalues --- 0.02074 0.02099 0.02110 0.02152 0.02157 Eigenvalues --- 0.02184 0.02185 0.02196 0.02204 0.02209 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02261 0.02268 0.02272 0.02366 0.02465 Eigenvalues --- 0.02513 0.02553 0.02796 0.04255 0.04573 Eigenvalues --- 0.04916 0.05350 0.05377 0.05593 0.05652 Eigenvalues --- 0.05867 0.06676 0.07493 0.09415 0.12644 Eigenvalues --- 0.15462 0.15819 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16101 0.16877 Eigenvalues --- 0.17290 0.18666 0.20254 0.21980 0.22081 Eigenvalues --- 0.22399 0.22834 0.23323 0.23507 0.23646 Eigenvalues --- 0.23783 0.24197 0.24570 0.24794 0.24970 Eigenvalues --- 0.24990 0.24996 0.24999 0.25000 0.25163 Eigenvalues --- 0.26485 0.26935 0.28359 0.29026 0.29544 Eigenvalues --- 0.30748 0.31269 0.32954 0.34275 0.34523 Eigenvalues --- 0.34533 0.34612 0.34662 0.34924 0.35157 Eigenvalues --- 0.35375 0.35458 0.35493 0.35530 0.35548 Eigenvalues --- 0.35569 0.35607 0.35754 0.35828 0.36039 Eigenvalues --- 0.36671 0.38258 0.39735 0.41891 0.42547 Eigenvalues --- 0.43102 0.43208 0.44498 0.45748 0.45771 Eigenvalues --- 0.46721 0.46799 0.46876 0.47050 0.47213 Eigenvalues --- 0.47778 0.48008 0.48130 0.49609 0.52370 Eigenvalues --- 0.52562 0.53704 0.54127 0.56327 0.59559 Eigenvalues --- 0.62881 0.64834 1.29383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-8.21715662D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33452 0.46519 0.11410 -0.12329 0.20947 Iteration 1 RMS(Cart)= 0.02249946 RMS(Int)= 0.00010305 Iteration 2 RMS(Cart)= 0.00018472 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27776 -0.00008 0.00035 -0.00077 -0.00042 3.27735 R2 3.24394 0.00014 -0.00008 0.00077 0.00069 3.24463 R3 2.55659 0.00043 -0.00010 0.00105 0.00095 2.55754 R4 2.54163 -0.00075 0.00001 -0.00154 -0.00152 2.54011 R5 2.65813 -0.00061 -0.00009 -0.00125 -0.00134 2.65679 R6 1.84204 -0.00022 -0.00016 -0.00010 -0.00027 1.84178 R7 2.54793 -0.00003 0.00020 -0.00078 -0.00058 2.54734 R8 2.54088 0.00029 0.00004 0.00090 0.00094 2.54182 R9 2.74191 -0.00060 0.00049 -0.00272 -0.00222 2.73969 R10 2.49353 0.00005 -0.00006 0.00012 0.00006 2.49359 R11 2.56953 -0.00024 0.00012 -0.00065 -0.00053 2.56900 R12 2.49712 -0.00047 0.00017 -0.00179 -0.00162 2.49551 R13 2.46013 -0.00032 0.00008 -0.00062 -0.00054 2.45959 R14 2.61072 -0.00022 0.00028 -0.00100 -0.00072 2.61000 R15 2.18857 -0.00046 0.00009 -0.00056 -0.00046 2.18810 R16 2.04240 -0.00001 0.00005 -0.00029 -0.00024 2.04216 R17 2.04365 0.00003 -0.00003 0.00014 0.00010 2.04375 R18 2.93010 -0.00012 0.00106 -0.00248 -0.00141 2.92869 R19 2.06168 -0.00000 -0.00022 0.00068 0.00046 2.06214 R20 2.06182 0.00015 -0.00034 0.00107 0.00073 2.06255 R21 2.94843 -0.00065 0.00104 -0.00325 -0.00221 2.94621 R22 2.87948 0.00010 -0.00027 0.00040 0.00013 2.87961 R23 2.90011 -0.00003 -0.00012 0.00018 0.00007 2.90018 R24 2.84849 -0.00044 0.00093 -0.00267 -0.00175 2.84674 R25 2.06501 0.00035 -0.00003 0.00089 0.00086 2.06586 R26 2.06363 -0.00002 -0.00007 0.00005 -0.00002 2.06361 R27 2.06345 0.00008 -0.00011 0.00049 0.00038 2.06384 R28 2.06418 -0.00001 0.00014 -0.00033 -0.00019 2.06398 R29 2.58308 0.00008 -0.00014 0.00031 0.00018 2.58326 R30 2.04086 -0.00006 0.00006 -0.00034 -0.00027 2.04058 R31 2.78596 -0.00003 0.00005 -0.00011 -0.00006 2.78591 R32 2.71728 0.00021 -0.00022 0.00103 0.00081 2.71809 R33 2.64820 -0.00031 0.00026 -0.00127 -0.00101 2.64719 R34 2.64723 -0.00036 0.00037 -0.00162 -0.00125 2.64598 R35 2.61916 -0.00001 -0.00010 0.00024 0.00013 2.61930 R36 2.04953 0.00007 -0.00004 0.00028 0.00024 2.04977 R37 2.64606 -0.00026 0.00029 -0.00127 -0.00098 2.64508 R38 2.04840 0.00001 0.00002 -0.00002 0.00000 2.04841 R39 2.64432 -0.00022 0.00017 -0.00088 -0.00071 2.64361 R40 2.62097 0.00005 -0.00014 0.00044 0.00030 2.62127 R41 2.04869 -0.00001 0.00006 -0.00016 -0.00010 2.04859 R42 2.04810 0.00001 -0.00002 0.00007 0.00005 2.04815 R43 2.63522 -0.00009 0.00004 -0.00039 -0.00035 2.63487 R44 2.63584 0.00003 -0.00011 0.00024 0.00013 2.63597 R45 2.61947 0.00009 0.00003 0.00011 0.00013 2.61961 R46 2.04531 -0.00006 0.00005 -0.00015 -0.00011 2.04520 R47 2.61822 -0.00008 0.00018 -0.00045 -0.00027 2.61794 R48 2.62905 0.00008 -0.00008 0.00034 0.00026 2.62931 R49 2.04719 -0.00003 0.00005 -0.00019 -0.00014 2.04705 R50 2.61722 -0.00013 0.00006 -0.00038 -0.00032 2.61689 R51 2.04760 0.00003 -0.00002 0.00010 0.00009 2.04769 A1 1.56278 -0.00021 0.00045 -0.00146 -0.00101 1.56178 A2 1.86554 0.00015 -0.00166 0.00511 0.00345 1.86899 A3 1.91463 -0.00024 -0.00034 0.00060 0.00027 1.91490 A4 2.11049 0.00021 -0.00055 0.00078 0.00023 2.11072 A5 2.25564 0.00004 0.00082 -0.00115 -0.00033 2.25532 A6 1.79026 0.00015 0.00052 -0.00175 -0.00123 1.78903 A7 1.78638 0.00026 0.00026 -0.00086 -0.00060 1.78578 A8 1.95427 0.00001 0.00026 -0.00016 0.00010 1.95437 A9 2.00690 -0.00019 -0.00047 0.00179 0.00132 2.00822 A10 2.12396 0.00010 0.00026 -0.00091 -0.00064 2.12332 A11 2.15231 0.00008 0.00020 -0.00087 -0.00067 2.15164 A12 1.92658 0.00002 0.00002 0.00022 0.00025 1.92682 A13 2.14299 0.00005 -0.00021 0.00081 0.00060 2.14359 A14 2.21353 -0.00006 0.00015 -0.00096 -0.00080 2.21273 A15 1.94511 -0.00000 0.00039 -0.00050 -0.00010 1.94500 A16 1.90190 0.00001 0.00070 -0.00099 -0.00029 1.90162 A17 1.85974 -0.00004 -0.00086 0.00052 -0.00034 1.85941 A18 1.93329 -0.00002 0.00048 -0.00124 -0.00076 1.93253 A19 1.91856 -0.00000 -0.00029 0.00035 0.00006 1.91862 A20 1.90340 0.00005 -0.00048 0.00198 0.00149 1.90489 A21 1.91373 -0.00038 0.00046 -0.00189 -0.00143 1.91230 A22 1.93135 0.00009 0.00118 -0.00174 -0.00056 1.93079 A23 1.86606 0.00029 -0.00108 0.00290 0.00182 1.86788 A24 1.91914 0.00022 0.00119 -0.00152 -0.00033 1.91880 A25 1.90567 0.00035 0.00025 0.00120 0.00145 1.90712 A26 1.92706 -0.00056 -0.00207 0.00119 -0.00088 1.92618 A27 1.93904 0.00011 -0.00058 0.00059 0.00001 1.93905 A28 1.92956 -0.00016 0.00287 -0.00585 -0.00298 1.92658 A29 1.88740 -0.00010 -0.00104 0.00098 -0.00006 1.88734 A30 1.91114 -0.00012 0.00064 -0.00241 -0.00178 1.90936 A31 1.90815 0.00003 -0.00133 0.00362 0.00229 1.91044 A32 1.88758 0.00024 -0.00064 0.00332 0.00269 1.89027 A33 1.91878 -0.00009 0.00010 -0.00111 -0.00102 1.91776 A34 1.92323 0.00009 -0.00007 0.00112 0.00105 1.92429 A35 1.92857 -0.00002 -0.00029 0.00040 0.00011 1.92868 A36 1.89984 0.00000 0.00017 -0.00017 0.00000 1.89984 A37 1.89992 -0.00001 0.00012 -0.00090 -0.00078 1.89914 A38 1.89294 0.00002 -0.00003 0.00066 0.00063 1.89357 A39 1.98748 0.00024 -0.00060 0.00149 0.00090 1.98837 A40 2.13353 0.00049 -0.00093 0.00272 0.00179 2.13532 A41 2.16187 -0.00073 0.00141 -0.00403 -0.00262 2.15925 A42 1.92597 0.00004 -0.00028 0.00095 0.00067 1.92664 A43 2.10934 0.00001 0.00026 -0.00035 -0.00009 2.10925 A44 2.24768 -0.00005 -0.00002 -0.00057 -0.00059 2.24709 A45 1.99417 -0.00007 0.00016 -0.00081 -0.00064 1.99353 A46 2.08493 0.00004 0.00004 0.00014 0.00018 2.08511 A47 2.20400 0.00003 -0.00020 0.00067 0.00047 2.20447 A48 2.11028 0.00003 -0.00011 0.00050 0.00039 2.11067 A49 2.09076 0.00007 -0.00004 0.00036 0.00031 2.09107 A50 2.08215 -0.00010 0.00016 -0.00086 -0.00070 2.08144 A51 2.10492 0.00008 -0.00013 0.00062 0.00049 2.10541 A52 2.09878 -0.00011 0.00020 -0.00115 -0.00095 2.09784 A53 2.07935 0.00004 -0.00007 0.00051 0.00044 2.07978 A54 2.08573 0.00014 -0.00014 0.00094 0.00080 2.08653 A55 2.10203 0.00007 -0.00015 0.00100 0.00085 2.10288 A56 2.09539 -0.00021 0.00029 -0.00194 -0.00165 2.09374 A57 2.08970 0.00016 -0.00013 0.00089 0.00076 2.09046 A58 2.09043 0.00015 -0.00024 0.00126 0.00103 2.09146 A59 2.10305 -0.00031 0.00037 -0.00215 -0.00179 2.10126 A60 2.08550 0.00022 -0.00027 0.00162 0.00134 2.08684 A61 2.09504 -0.00022 0.00031 -0.00198 -0.00167 2.09337 A62 2.10264 0.00001 -0.00003 0.00036 0.00033 2.10297 A63 2.10497 -0.00002 0.00002 -0.00016 -0.00014 2.10483 A64 2.08434 -0.00008 0.00019 -0.00105 -0.00086 2.08348 A65 2.09384 0.00010 -0.00021 0.00122 0.00101 2.09484 A66 2.10662 0.00011 0.00016 -0.00042 -0.00025 2.10637 A67 2.12980 -0.00018 -0.00015 -0.00002 -0.00017 2.12963 A68 2.04632 0.00007 0.00005 0.00040 0.00045 2.04677 A69 2.08785 -0.00002 -0.00000 -0.00011 -0.00011 2.08773 A70 2.09574 -0.00005 -0.00004 -0.00038 -0.00042 2.09532 A71 2.09959 0.00007 0.00003 0.00049 0.00053 2.10012 A72 2.06717 0.00012 0.00003 0.00051 0.00054 2.06772 A73 2.07400 -0.00007 0.00010 -0.00049 -0.00038 2.07362 A74 2.14201 -0.00005 -0.00014 -0.00002 -0.00016 2.14185 A75 2.06194 0.00003 0.00014 -0.00002 0.00012 2.06207 A76 2.09856 -0.00009 -0.00012 -0.00049 -0.00060 2.09796 A77 2.12268 0.00006 -0.00003 0.00051 0.00048 2.12316 A78 2.07887 0.00002 -0.00011 0.00024 0.00013 2.07900 A79 2.12312 0.00006 0.00002 0.00045 0.00047 2.12358 A80 2.08120 -0.00008 0.00009 -0.00069 -0.00059 2.08060 A81 2.07813 0.00005 -0.00012 0.00066 0.00053 2.07866 A82 2.05557 0.00001 0.00008 -0.00012 -0.00004 2.05553 A83 2.14939 -0.00005 0.00005 -0.00049 -0.00043 2.14895 A84 3.14387 -0.00019 -0.00310 -0.00240 -0.00549 3.13838 A85 3.13896 0.00019 0.00554 -0.00298 0.00256 3.14152 D1 -0.00082 0.00006 0.00378 -0.00561 -0.00184 -0.00265 D2 3.11496 0.00003 -0.00078 0.00185 0.00108 3.11603 D3 0.00845 -0.00007 -0.00298 0.00371 0.00073 0.00918 D4 -3.11345 -0.00001 -0.00118 0.00239 0.00121 -3.11224 D5 1.22753 -0.00015 -0.00698 0.00609 -0.00089 1.22664 D6 -0.89242 -0.00023 -0.00955 0.01037 0.00082 -0.89160 D7 -2.99176 0.00023 -0.00705 0.00814 0.00109 -2.99067 D8 0.00726 -0.00003 -0.00038 0.00015 -0.00022 0.00703 D9 3.08075 0.00002 -0.00111 0.00330 0.00217 3.08291 D10 -0.00858 0.00003 -0.00030 0.00095 0.00066 -0.00792 D11 -3.13682 -0.00006 0.00094 -0.00429 -0.00335 -3.14017 D12 -3.07472 -0.00003 0.00064 -0.00265 -0.00202 -3.07675 D13 0.08022 -0.00012 0.00187 -0.00789 -0.00603 0.07419 D14 -1.56666 -0.00003 -0.00048 -0.00123 -0.00171 -1.56837 D15 2.57777 -0.00001 -0.00182 0.00134 -0.00048 2.57729 D16 0.52630 -0.00006 -0.00114 -0.00076 -0.00190 0.52440 D17 1.49212 0.00002 -0.00147 0.00270 0.00123 1.49335 D18 -0.64664 0.00004 -0.00281 0.00527 0.00246 -0.64418 D19 -2.69811 -0.00000 -0.00213 0.00317 0.00104 -2.69707 D20 -0.00384 0.00002 0.00094 -0.00122 -0.00029 -0.00413 D21 3.13129 0.00001 -0.00023 0.00062 0.00039 3.13168 D22 -0.00106 -0.00001 -0.00112 0.00178 0.00066 -0.00040 D23 -3.13607 0.00001 0.00007 -0.00010 -0.00003 -3.13610 D24 0.00571 -0.00001 0.00081 -0.00157 -0.00077 0.00494 D25 3.13328 0.00008 -0.00050 0.00395 0.00345 3.13673 D26 -0.00706 -0.00003 -0.00344 0.00584 0.00240 -0.00466 D27 -3.12235 -0.00002 0.00123 -0.00187 -0.00063 -3.12299 D28 0.01398 -0.00003 0.00107 -0.00292 -0.00184 0.01213 D29 -3.14093 -0.00001 0.00108 -0.00240 -0.00132 3.14094 D30 0.94871 0.00008 -0.00820 0.00461 -0.00359 0.94513 D31 3.07599 0.00009 -0.00565 0.00023 -0.00542 3.07057 D32 -1.09042 -0.00025 -0.00730 0.00151 -0.00580 -1.09622 D33 3.06933 0.00008 -0.00671 0.00215 -0.00455 3.06478 D34 -1.08658 0.00008 -0.00416 -0.00223 -0.00638 -1.09297 D35 1.03019 -0.00025 -0.00581 -0.00095 -0.00676 1.02343 D36 -1.10915 0.00013 -0.00720 0.00405 -0.00314 -1.11229 D37 1.01813 0.00014 -0.00464 -0.00033 -0.00498 1.01315 D38 3.13490 -0.00020 -0.00630 0.00095 -0.00535 3.12955 D39 -1.01016 -0.00013 -0.00837 0.00002 -0.00835 -1.01851 D40 1.11549 -0.00031 -0.00598 -0.00665 -0.01263 1.10285 D41 -3.10426 -0.00017 -0.00574 -0.00539 -0.01113 -3.11539 D42 -3.12692 0.00015 -0.01051 0.00454 -0.00598 -3.13289 D43 -1.00127 -0.00003 -0.00813 -0.00213 -0.01026 -1.01153 D44 1.06217 0.00010 -0.00788 -0.00088 -0.00875 1.05341 D45 1.05235 -0.00007 -0.01027 0.00327 -0.00700 1.04536 D46 -3.10519 -0.00025 -0.00788 -0.00340 -0.01128 -3.11647 D47 -1.04175 -0.00011 -0.00763 -0.00214 -0.00977 -1.05152 D48 -0.01340 -0.00014 -0.01294 -0.00386 -0.01680 -0.03019 D49 -3.12191 -0.00025 -0.01567 -0.00245 -0.01812 -3.14003 D50 2.05575 -0.00024 -0.01286 -0.00384 -0.01670 2.03906 D51 -1.05276 -0.00035 -0.01559 -0.00242 -0.01801 -1.07078 D52 -2.11548 -0.00010 -0.01253 -0.00421 -0.01673 -2.13221 D53 1.05919 -0.00021 -0.01526 -0.00279 -0.01805 1.04114 D54 1.01858 -0.00009 0.00436 -0.01192 -0.00757 1.01101 D55 3.11259 -0.00008 0.00458 -0.01213 -0.00755 3.10505 D56 -1.07892 -0.00001 0.00432 -0.01033 -0.00601 -1.08493 D57 -1.11777 0.00011 0.00068 -0.00329 -0.00261 -1.12038 D58 0.97624 0.00012 0.00091 -0.00350 -0.00259 0.97365 D59 3.06792 0.00019 0.00064 -0.00170 -0.00106 3.06686 D60 3.10030 -0.00013 0.00186 -0.00804 -0.00617 3.09413 D61 -1.08887 -0.00012 0.00209 -0.00825 -0.00615 -1.09502 D62 1.00281 -0.00005 0.00182 -0.00645 -0.00462 0.99819 D63 2.38664 -0.00008 -0.00035 -0.00731 -0.00767 2.37898 D64 -0.78339 -0.00009 -0.00540 0.00100 -0.00441 -0.78779 D65 -1.75454 -0.00012 0.00125 -0.01207 -0.01081 -1.76535 D66 1.35861 -0.00013 -0.00379 -0.00376 -0.00755 1.35106 D67 0.32332 -0.00001 -0.00036 -0.00714 -0.00749 0.31583 D68 -2.84671 -0.00002 -0.00540 0.00117 -0.00423 -2.85094 D69 -0.01433 0.00007 0.00176 -0.00133 0.00044 -0.01390 D70 -3.14154 0.00005 0.00175 -0.00188 -0.00013 3.14151 D71 3.10557 0.00000 -0.00021 0.00013 -0.00009 3.10548 D72 -0.02164 -0.00002 -0.00022 -0.00043 -0.00065 -0.02230 D73 2.85349 0.00000 -0.00099 0.00203 0.00104 2.85453 D74 -0.28896 -0.00001 -0.00113 0.00195 0.00082 -0.28814 D75 -0.30316 0.00002 -0.00097 0.00260 0.00163 -0.30153 D76 2.83758 0.00002 -0.00112 0.00252 0.00140 2.83898 D77 3.12947 -0.00001 -0.00023 -0.00012 -0.00034 3.12912 D78 -0.02982 -0.00003 -0.00000 -0.00156 -0.00156 -0.03138 D79 -0.01128 -0.00000 -0.00008 -0.00004 -0.00012 -0.01140 D80 3.11262 -0.00002 0.00014 -0.00148 -0.00134 3.11128 D81 -3.13289 0.00001 0.00015 0.00035 0.00050 -3.13239 D82 0.00039 0.00002 -0.00004 0.00103 0.00099 0.00137 D83 0.00787 0.00001 0.00001 0.00027 0.00028 0.00814 D84 3.14114 0.00001 -0.00018 0.00095 0.00077 -3.14128 D85 0.00706 0.00000 0.00014 -0.00034 -0.00020 0.00685 D86 3.13946 -0.00001 0.00013 -0.00066 -0.00053 3.13893 D87 -3.11704 0.00002 -0.00008 0.00110 0.00102 -3.11602 D88 0.01536 0.00001 -0.00009 0.00079 0.00069 0.01606 D89 3.13821 -0.00000 -0.00015 0.00038 0.00022 3.13844 D90 0.00064 0.00000 -0.00013 0.00051 0.00038 0.00102 D91 0.00578 0.00000 -0.00014 0.00068 0.00054 0.00631 D92 -3.13180 0.00001 -0.00012 0.00081 0.00069 -3.13111 D93 -3.14157 0.00000 0.00008 -0.00015 -0.00007 3.14155 D94 0.00396 -0.00001 0.00018 -0.00083 -0.00065 0.00331 D95 -0.00400 -0.00000 0.00005 -0.00028 -0.00022 -0.00422 D96 3.14153 -0.00001 0.00015 -0.00096 -0.00080 3.14072 D97 -0.00032 -0.00000 0.00001 -0.00011 -0.00011 -0.00042 D98 -3.13354 -0.00001 0.00019 -0.00079 -0.00059 -3.13413 D99 3.13733 0.00001 -0.00009 0.00057 0.00047 3.13780 D100 0.00410 0.00000 0.00010 -0.00011 -0.00001 0.00409 D101 -3.10984 -0.00002 -0.00032 -0.00047 -0.00078 -3.11062 D102 0.02896 -0.00009 -0.00111 -0.00182 -0.00293 0.02603 D103 0.00021 0.00008 0.00228 -0.00182 0.00046 0.00068 D104 3.13901 0.00001 0.00149 -0.00317 -0.00169 3.13733 D105 -0.01799 -0.00016 -0.00060 -0.00303 -0.00362 -0.02161 D106 3.10817 0.00005 0.00026 0.00122 0.00148 3.10965 D107 -3.12759 -0.00027 -0.00323 -0.00165 -0.00488 -3.13248 D108 -0.00143 -0.00006 -0.00237 0.00260 0.00022 -0.00121 D109 3.14024 -0.00003 -0.00084 0.00090 0.00006 3.14029 D110 0.00089 -0.00004 -0.00072 0.00011 -0.00061 0.00028 D111 0.00144 0.00004 -0.00004 0.00225 0.00221 0.00366 D112 -3.13790 0.00003 0.00009 0.00146 0.00155 -3.13635 D113 -3.14014 -0.00004 -0.00079 0.00017 -0.00062 -3.14075 D114 0.00050 0.00001 0.00020 -0.00042 -0.00021 0.00029 D115 -0.00080 -0.00003 -0.00092 0.00097 0.00005 -0.00075 D116 3.13984 0.00002 0.00008 0.00038 0.00046 3.14029 D117 -0.00039 0.00005 0.00088 -0.00026 0.00062 0.00023 D118 3.13923 0.00009 0.00125 0.00042 0.00167 3.14089 D119 -3.14101 -0.00000 -0.00012 0.00034 0.00021 -3.14080 D120 -0.00140 0.00004 0.00024 0.00102 0.00126 -0.00014 D121 3.12788 0.00020 0.00163 0.00264 0.00427 3.13215 D122 0.00154 -0.00000 0.00079 -0.00156 -0.00078 0.00076 D123 -0.01178 0.00016 0.00128 0.00197 0.00325 -0.00853 D124 -3.13813 -0.00005 0.00043 -0.00223 -0.00180 -3.13992 Item Value Threshold Converged? Maximum Force 0.000748 0.000002 NO RMS Force 0.000170 0.000001 NO Maximum Displacement 0.103389 0.000006 NO RMS Displacement 0.022506 0.000004 NO Predicted change in Energy=-3.973705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977644 7.916321 6.656644 2 9 0 -2.017446 10.797456 2.881334 3 9 0 2.360506 9.530492 -0.044916 4 8 0 1.093317 8.401536 4.446024 5 7 0 1.140819 11.158639 5.065469 6 7 0 2.184208 10.875766 5.870711 7 7 0 2.724121 12.528144 4.425971 8 7 0 -0.486881 7.367748 6.489653 9 7 0 3.732732 4.266073 12.038709 10 6 0 3.105848 11.722277 5.452121 11 6 0 1.480996 12.138753 4.209387 12 6 0 -0.087437 10.392031 5.140039 13 6 0 -0.052925 9.172429 4.184399 14 6 0 -1.343530 8.317075 4.367157 15 6 0 -1.331280 7.093635 3.440669 16 6 0 -1.472433 7.860642 5.796978 17 6 0 -2.204077 7.224802 8.024649 18 6 0 -0.879970 7.007272 7.763670 19 6 0 2.955707 4.730349 11.316628 20 6 0 0.108901 6.428260 8.691172 21 6 0 -0.144202 6.367477 10.067606 22 6 0 0.783681 5.808396 10.932277 23 6 0 1.987717 5.308010 10.423235 24 6 0 2.256932 5.371037 9.051894 25 6 0 1.319515 5.929211 8.195282 26 6 0 0.058468 9.663484 2.746173 27 6 0 1.176556 9.353390 1.972981 28 6 0 1.271997 9.842440 0.679393 29 6 0 0.294206 10.638823 0.105886 30 6 0 -0.826187 10.954052 0.868289 31 6 0 -0.921475 10.464855 2.160296 32 1 0 4.085824 11.763741 5.905732 33 1 0 0.799139 12.532029 3.467726 34 1 0 0.959448 7.974021 5.311592 35 1 0 -2.205248 8.946036 4.128513 36 1 0 -2.761228 7.003270 8.922724 37 1 0 -1.064688 6.774987 10.471585 38 1 0 0.586470 5.764806 11.997264 39 1 0 3.192168 4.981997 8.665656 40 1 0 1.517431 5.975548 7.130680 41 1 0 1.966197 8.738038 2.384233 42 1 0 0.411258 10.999907 -0.908685 43 1 0 -1.624927 11.572939 0.476931 44 1 0 -0.928209 11.045609 4.901852 45 1 0 -0.179510 10.052568 6.173269 46 1 0 -0.446705 6.485306 3.640567 47 1 0 -2.222895 6.485059 3.606249 48 1 0 -1.314627 7.406272 2.394289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.845192 0.000000 3 F 8.718503 5.416143 0.000000 4 O 4.657789 4.226764 4.800922 0.000000 5 N 5.477792 3.856882 5.500412 2.826232 0.000000 6 N 6.001726 5.157170 6.069224 3.056401 1.347995 7 N 7.665176 5.278602 5.395087 4.437208 2.188914 8 N 2.555918 5.208214 7.448870 2.782475 4.364466 9 N 9.344520 12.632538 13.251833 9.039769 10.141575 10 C 7.276335 5.806237 5.964635 4.011213 2.080511 11 C 6.610406 3.975160 5.067115 3.764715 1.345072 12 C 4.096648 2.998509 5.798140 2.416176 1.449780 13 C 4.030358 2.863222 4.882619 1.405914 2.479181 14 C 2.841247 2.968859 5.887160 2.439586 3.838505 15 C 3.705378 3.808146 5.631772 2.932578 5.027475 16 C 1.734297 4.174074 7.183839 2.949698 4.270945 17 C 1.716986 6.265172 9.553507 5.006403 5.951483 18 C 2.540101 6.284629 8.822774 4.104219 5.347685 19 C 8.189659 11.519385 12.348292 8.009451 9.148427 20 C 3.985020 7.573998 9.540063 4.783741 6.048724 21 C 4.697017 8.647327 10.887669 6.105001 7.044706 22 C 6.072228 9.876980 11.697826 6.992263 7.948087 23 C 6.756130 10.151631 11.293826 6.789470 7.978268 24 C 6.294161 9.262405 10.003187 5.634888 7.115731 25 C 4.978111 7.941862 9.052831 4.496721 6.097096 26 C 5.249984 2.369299 3.620393 2.356463 2.964137 27 C 6.423336 3.621061 2.346276 2.651207 3.581017 28 C 7.582672 4.071982 1.344168 4.036786 4.581185 29 C 7.812135 3.615524 2.349624 4.947810 5.058105 30 C 6.881978 2.344348 3.607697 4.795833 4.639750 31 C 5.562374 1.353393 4.062929 3.679840 3.629659 32 H 8.078310 6.879724 6.585920 4.731836 3.121737 33 H 6.762991 3.359427 4.877064 4.254948 2.134415 34 H 4.160911 4.768630 5.751325 0.974627 3.199260 35 H 2.836962 2.240197 6.213309 3.358247 4.119425 36 H 2.452675 7.172688 10.631913 6.070709 6.882694 37 H 4.417671 8.642911 11.398313 6.603789 7.301147 38 H 6.771569 10.733505 12.741338 8.014392 8.800598 39 H 7.121303 9.716893 9.861770 5.822689 7.437760 40 H 4.919045 7.335059 8.052178 3.643167 5.592081 41 H 6.585611 4.511953 2.585387 2.264097 3.705345 42 H 8.844623 4.505977 2.589371 5.990796 6.020628 43 H 7.306815 2.556677 4.508613 5.761974 5.373609 44 H 4.131818 2.308790 6.130395 3.359385 2.078563 45 H 3.553414 3.843137 6.737215 2.707281 2.047898 46 H 4.189293 4.651699 5.544040 2.586961 5.137181 47 H 3.452979 4.377726 6.604032 3.921144 5.940223 48 H 4.603634 3.497327 4.895777 3.316378 5.219643 6 7 8 9 10 6 N 0.000000 7 N 2.260339 0.000000 8 N 4.452414 6.418644 0.000000 9 N 9.172249 11.279755 7.630042 0.000000 10 C 1.319553 1.359456 5.739869 9.968505 0.000000 11 C 2.202189 1.320565 5.642219 11.329063 2.087578 12 C 2.434800 3.602461 3.335761 9.985624 3.473329 13 C 3.278684 4.362472 2.959626 10.004684 4.252845 14 C 4.610044 5.855112 2.477914 10.051455 5.706971 15 C 5.706861 6.852078 3.175602 10.371384 6.719998 16 C 4.739982 6.424662 1.301558 8.886724 5.999317 17 C 6.101314 8.084742 2.307684 7.753222 7.418928 18 C 5.285615 7.389840 1.381153 6.860549 6.592517 19 C 8.247386 10.408668 6.488989 1.157895 9.126995 20 C 5.660584 7.889227 2.466634 5.386390 6.892007 21 C 6.584838 8.832278 3.730914 4.830296 7.780708 22 C 7.297888 9.552609 4.876763 3.507114 8.390385 23 C 7.194720 9.414871 5.083230 2.596241 8.191765 24 C 6.358243 8.534729 4.252111 3.509985 7.349644 25 C 5.533510 7.728295 2.870824 4.833381 6.653986 26 C 3.968770 4.258369 4.425093 11.357089 4.565886 27 C 4.304101 4.300137 5.206738 11.564329 4.630142 28 C 5.371189 4.833065 6.555675 12.891282 5.447544 29 C 6.071363 5.304447 7.215435 13.958068 6.136891 30 C 5.838906 5.266835 6.676558 13.794602 6.087905 31 C 4.856057 4.762437 5.340812 12.556654 5.351313 32 H 2.099017 2.151334 6.369879 9.692941 1.080664 33 H 3.230473 2.150303 6.120105 12.263512 3.148718 34 H 3.198871 4.963711 1.961444 8.166644 4.321598 35 H 5.101611 6.100709 3.319451 10.942250 6.137360 36 H 6.983434 8.990776 3.350423 7.705395 8.290759 37 H 6.967048 9.165333 4.067064 5.636112 8.189265 38 H 8.136912 10.374814 5.835691 3.485237 9.202044 39 H 6.600319 8.668236 4.895120 3.490307 7.467638 40 H 5.103356 7.190832 2.523173 5.649656 6.193991 41 H 4.095477 4.371275 4.974913 10.785547 4.429043 42 H 7.008492 6.011937 8.290635 14.967020 6.945681 43 H 6.639911 5.951600 7.425066 14.689094 6.866954 44 H 3.264149 3.970375 4.030204 10.891336 4.127262 45 H 2.521182 4.196737 2.720814 9.120994 3.755205 46 H 5.583134 6.869271 2.982887 9.639579 6.582419 47 H 6.620321 7.852629 3.479497 10.559345 7.696181 48 H 6.030318 6.831748 4.178355 11.329233 6.893391 11 12 13 14 15 11 C 0.000000 12 C 2.525298 0.000000 13 C 3.339553 1.549796 0.000000 14 C 4.754794 2.545694 1.559068 0.000000 15 C 5.826924 3.913364 2.551217 1.534710 0.000000 16 C 5.435570 2.959343 2.517180 1.506431 2.482019 17 C 7.230692 4.778335 4.813338 3.912908 4.668174 18 C 6.673769 4.355243 4.264163 3.669710 4.347353 19 C 10.371696 8.914349 8.924832 8.924303 9.273300 20 C 7.387745 5.325465 5.278982 4.937032 5.484945 21 C 8.382579 6.362482 6.518298 6.142836 6.771466 22 C 9.260503 7.437646 7.586204 7.342976 7.889809 23 C 9.248120 7.620085 7.617153 7.538418 7.934760 24 C 8.357866 6.782997 6.593824 6.602213 6.879567 25 C 7.380505 5.588451 5.337531 5.239107 5.566771 26 C 3.208043 2.506524 1.523824 2.531009 3.002973 27 C 3.585030 3.564647 2.536679 3.627239 3.681011 28 C 4.216349 4.695474 3.806495 4.771512 4.685897 29 C 4.527359 5.054627 4.347998 5.121633 5.131407 30 C 4.229603 4.371437 3.843006 4.411730 4.666377 31 C 3.573874 3.095124 2.553769 3.108267 3.629383 32 H 3.131030 4.459146 5.177560 6.612459 7.565146 33 H 1.081506 2.856963 3.539286 4.813091 5.840852 34 H 4.339569 2.640486 1.931746 2.512638 3.085914 35 H 4.877333 2.756666 2.164918 1.093206 2.160634 36 H 8.159975 5.739474 5.872979 4.948651 5.666202 37 H 8.629346 6.516395 6.804417 6.302367 7.043180 38 H 10.103386 8.299813 8.547607 8.273905 8.868984 39 H 8.602650 7.242530 6.940605 7.083247 7.226415 40 H 6.820584 5.103290 4.622406 4.615723 4.793897 41 H 3.889919 3.814127 2.739735 3.881171 3.833206 42 H 5.351259 6.099612 5.430897 6.173441 6.100187 43 H 4.888572 5.050049 4.688172 5.080718 5.379046 44 H 2.734728 1.091236 2.188531 2.811279 4.232685 45 H 3.311538 1.091456 2.178594 2.762049 4.189147 46 H 6.000088 4.199999 2.769738 2.165088 1.092014 47 H 6.785782 4.709259 3.502140 2.169918 1.092136 48 H 5.788477 4.237911 2.813485 2.173155 1.092214 16 17 18 19 20 16 C 0.000000 17 C 2.429427 0.000000 18 C 2.224215 1.367000 0.000000 19 C 7.737809 6.609296 5.702657 0.000000 20 C 3.595649 2.535468 1.474239 4.228501 0.000000 21 C 4.715083 3.025188 2.501762 3.721516 1.400831 22 C 5.972693 4.403091 3.774269 2.455118 2.421180 23 C 6.315918 5.196002 4.264317 1.438349 2.790152 24 C 5.540828 4.938853 3.765227 2.455155 2.421131 25 C 4.156593 3.758108 2.487215 3.722525 1.400194 26 C 3.860221 6.239278 5.754251 10.304490 6.768474 27 C 4.885529 7.251362 6.577663 10.575520 7.404753 28 C 6.135886 8.537442 7.928186 11.921373 8.786241 29 C 6.574788 8.977960 8.556198 12.948914 9.564012 30 C 5.854809 8.186536 7.945202 12.735971 9.085960 31 C 4.506765 6.821557 6.584406 11.478480 7.746491 32 H 6.792660 8.040811 7.122854 8.945589 7.214011 33 H 5.692742 7.612589 7.197047 11.274850 8.063300 34 H 2.482438 4.234371 3.214149 7.111042 3.812397 35 H 2.121054 4.259404 4.327763 9.801860 5.701959 36 H 3.488032 1.079830 2.209650 6.601536 2.936306 37 H 4.816311 2.736428 2.724129 4.588923 2.160417 38 H 6.861134 5.069558 4.649461 2.673322 3.405655 39 H 6.186631 5.878819 4.636552 2.673368 3.405710 40 H 3.777780 4.026094 2.685640 4.597969 2.150358 41 H 4.923497 7.176027 6.327287 9.840141 6.968651 42 H 7.639973 10.044692 9.634217 13.972825 10.637134 43 H 6.489014 8.729820 8.631156 13.612577 9.846199 44 H 3.352826 5.096888 4.949798 9.803910 6.062546 45 H 2.572504 3.939891 3.506258 8.038018 4.422513 46 H 2.755681 4.780731 4.178535 8.577774 5.081394 47 H 2.693458 4.479936 4.400035 9.452347 5.594367 48 H 3.436517 5.703069 5.401702 10.247168 6.529447 21 22 23 24 25 21 C 0.000000 22 C 1.386072 0.000000 23 C 2.407077 1.399719 0.000000 24 C 2.791058 2.428495 1.398937 0.000000 25 C 2.416639 2.791569 2.407521 1.387116 0.000000 26 C 8.031695 9.077441 9.034901 7.938543 6.725164 27 C 8.728290 9.643149 9.403716 8.193739 7.103695 28 C 10.110368 11.028763 10.771062 9.542658 8.473737 29 C 10.847694 11.865216 11.735980 10.565648 9.416477 30 C 10.301903 11.417237 11.449577 10.375310 9.139906 31 C 8.939699 10.076598 10.165264 9.140206 7.874970 32 H 8.020847 8.463831 8.153917 7.355940 6.851004 33 H 9.080199 10.046243 10.098429 9.197168 8.137431 34 H 5.139912 6.026021 5.856095 4.738022 3.553388 35 H 6.794829 8.066578 8.392836 7.545286 6.169586 36 H 2.926399 4.246458 5.260980 5.278522 4.281966 37 H 1.084692 2.136119 3.386965 3.875532 3.403133 38 H 2.149575 1.083969 2.156322 3.408915 3.875494 39 H 3.875098 3.409005 2.155475 1.084066 2.150649 40 H 3.397082 3.875367 3.392299 2.145544 1.083833 41 H 8.313096 9.113189 8.740201 7.475221 6.486602 42 H 11.926730 12.934406 12.778705 11.588952 10.460358 43 H 11.012285 12.179721 12.297540 11.272196 10.004716 44 H 7.013173 8.168537 8.479878 7.718078 6.486638 45 H 5.361623 6.448945 6.728292 6.011610 4.830909 46 H 6.435234 7.425706 7.301851 6.150912 4.916727 47 H 6.788514 7.947834 8.098518 7.138973 5.823818 48 H 7.831270 8.936070 8.931526 7.824444 6.540026 26 27 28 29 30 26 C 0.000000 27 C 1.394312 0.000000 28 C 2.403385 1.386236 0.000000 29 C 2.824531 2.432472 1.385356 0.000000 30 C 2.444304 2.791673 2.381961 1.391369 0.000000 31 C 1.394895 2.381632 2.718785 2.393480 1.384801 32 H 5.532946 5.453455 6.238882 7.019973 7.082321 33 H 3.049227 3.532769 3.902857 3.891164 3.448010 34 H 3.201160 3.618856 5.004593 5.885838 5.640213 35 H 2.747727 4.030987 4.979077 5.029347 4.069766 36 H 7.292270 8.326352 9.606264 10.014467 9.177526 37 H 8.323874 9.159564 10.524086 11.145561 10.475913 38 H 10.052918 10.663602 12.049534 12.854818 12.360338 39 H 8.171699 8.244008 9.544179 10.661497 10.611858 40 H 5.912136 6.174777 7.525437 8.519985 8.336401 41 H 2.151019 1.082275 2.146648 3.405790 3.873785 42 H 3.907489 3.405979 2.145364 1.083252 2.165874 43 H 3.410175 3.874644 3.380501 2.166407 1.083591 44 H 2.744222 3.983959 4.910976 4.965991 4.035891 45 H 3.457312 4.468801 5.686273 6.114020 5.419748 46 H 3.340053 3.693471 4.795085 5.504055 5.272496 47 H 4.005837 4.738265 5.661517 5.986827 5.423939 48 H 2.665374 3.189790 3.945429 4.274871 3.892812 31 32 33 34 35 31 C 0.000000 32 H 6.386582 0.000000 33 H 2.990501 4.163704 0.000000 34 H 4.435402 4.948657 4.919449 0.000000 35 H 2.797993 7.118677 4.724651 3.515648 0.000000 36 H 7.816502 8.868283 8.544027 5.275041 5.202683 37 H 9.094677 8.500732 9.255885 5.671008 6.800653 38 H 11.005921 9.237936 10.890067 7.051096 8.934828 39 H 9.450052 7.376168 9.473544 5.018664 8.088965 40 H 7.127892 6.449831 7.544575 2.759406 5.629843 41 H 3.372045 5.103788 4.114651 3.188526 4.526227 42 H 3.388377 7.779598 4.653045 6.938900 6.036377 43 H 2.134576 7.881685 3.967469 6.557831 4.535576 44 H 2.802401 5.163721 2.692562 3.628469 2.576255 45 H 4.101761 4.603560 3.798084 2.521917 3.083675 46 H 4.272402 7.316876 6.176153 2.643079 3.063618 47 H 4.429814 8.541197 6.761489 3.905446 2.515845 48 H 3.092612 7.777059 5.647447 3.742247 2.484272 36 37 38 39 40 36 H 0.000000 37 H 2.308534 0.000000 38 H 4.711016 2.464647 0.000000 39 H 6.292420 4.959537 4.301403 0.000000 40 H 4.751268 4.297451 4.959309 2.479524 0.000000 41 H 8.252868 8.856923 10.156482 7.420722 5.510127 42 H 11.076749 12.228610 13.928406 11.645457 9.544589 43 H 9.669771 11.100780 13.089796 11.562877 9.245408 44 H 5.988980 7.019883 8.973628 8.240820 6.054283 45 H 4.850050 5.477371 7.272589 6.579581 4.518665 46 H 5.790206 6.865029 8.451093 6.383796 4.037149 47 H 5.368729 6.968381 8.878087 7.561725 5.164422 48 H 6.698920 8.105782 9.926012 8.094340 5.700958 41 42 43 44 45 41 H 0.000000 42 H 4.286862 0.000000 43 H 4.956877 2.528705 0.000000 44 H 4.476704 5.963103 4.510368 0.000000 45 H 4.548498 7.169416 6.070340 1.778534 0.000000 46 H 3.532036 6.466329 6.105801 4.755949 4.383073 47 H 4.910981 6.907043 6.003059 4.914613 4.846868 48 H 3.540835 5.177116 4.597136 4.436436 4.751006 46 47 48 46 H 0.000000 47 H 1.776521 0.000000 48 H 1.776141 1.772691 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2352468 0.0726078 0.0651316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.9095337294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000203 0.004259 -0.006097 Rot= 1.000000 -0.000219 0.000039 0.000033 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 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2114 323. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88313365 A.U. after 10 cycles NFock= 10 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 0.000225374 -0.000282444 0.000021310 2 9 0.000161261 0.000182001 0.000084944 3 9 -0.000048515 0.000028379 0.000045100 4 8 0.000255901 0.000380005 -0.000741577 5 7 -0.000548667 -0.000262071 -0.000256349 6 7 0.000063776 0.000683439 -0.000444611 7 7 -0.000087225 -0.000301426 0.000398299 8 7 -0.000196694 -0.000421088 0.000266882 9 7 0.000141453 -0.000075112 -0.000037675 10 6 0.001091758 -0.000044674 0.000392541 11 6 -0.000395119 0.000002058 -0.000167547 12 6 -0.000117970 0.000326909 -0.000045165 13 6 0.000410671 -0.000417450 0.000193079 14 6 -0.000091182 -0.000061002 0.000044282 15 6 -0.000097643 0.000001096 -0.000061646 16 6 -0.000304101 0.000316123 -0.000035185 17 6 0.000041975 0.000079334 0.000230693 18 6 -0.000188342 0.000033978 0.000108851 19 6 -0.000319430 0.000166247 0.000060382 20 6 -0.000111586 0.000035881 -0.000027688 21 6 -0.000040469 -0.000002198 0.000272181 22 6 -0.000259030 0.000107770 0.000108585 23 6 0.000234161 -0.000105524 -0.000131945 24 6 0.000012962 0.000043230 -0.000208189 25 6 0.000270260 -0.000098136 -0.000062863 26 6 0.000063994 0.000041779 0.000056158 27 6 -0.000003475 0.000059794 0.000078672 28 6 0.000167526 -0.000076592 -0.000203386 29 6 -0.000094782 0.000063334 0.000083891 30 6 -0.000001737 0.000017758 -0.000003378 31 6 -0.000012159 -0.000054896 -0.000099428 32 1 0.000093134 0.000021065 0.000056882 33 1 -0.000086167 -0.000085398 0.000018421 34 1 -0.000211657 -0.000023976 0.000007069 35 1 0.000084685 -0.000240804 0.000028214 36 1 -0.000019830 -0.000010661 0.000050434 37 1 0.000014052 -0.000025778 0.000034676 38 1 -0.000058697 0.000015997 0.000024154 39 1 0.000038778 -0.000011376 -0.000069045 40 1 0.000057892 -0.000045412 -0.000004217 41 1 -0.000022262 -0.000020218 0.000043430 42 1 0.000011486 0.000003453 -0.000021472 43 1 -0.000004638 0.000000080 0.000002660 44 1 -0.000108374 -0.000035646 0.000014189 45 1 -0.000092177 0.000033325 -0.000061288 46 1 0.000037540 0.000037539 0.000034809 47 1 0.000062378 0.000037071 -0.000013129 48 1 -0.000019086 -0.000015764 -0.000065005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091758 RMS 0.000201819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806599 RMS 0.000179778 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= -6.66D-06 DEPred=-3.97D-05 R= 1.68D-01 Trust test= 1.68D-01 RLast= 6.23D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00256 0.00300 0.00572 0.00746 0.00890 Eigenvalues --- 0.01091 0.01104 0.01218 0.01472 0.01498 Eigenvalues --- 0.01635 0.01704 0.01792 0.01804 0.01856 Eigenvalues --- 0.02078 0.02103 0.02117 0.02152 0.02157 Eigenvalues --- 0.02185 0.02186 0.02196 0.02208 0.02209 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02265 0.02267 0.02290 0.02380 0.02462 Eigenvalues --- 0.02499 0.02548 0.03204 0.04363 0.04552 Eigenvalues --- 0.04949 0.05344 0.05455 0.05569 0.05656 Eigenvalues --- 0.05868 0.07004 0.07719 0.09400 0.12636 Eigenvalues --- 0.15145 0.15914 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16056 0.16111 0.17039 Eigenvalues --- 0.18511 0.18843 0.20506 0.21884 0.22048 Eigenvalues --- 0.22394 0.22753 0.23399 0.23536 0.23596 Eigenvalues --- 0.23769 0.24170 0.24559 0.24915 0.24989 Eigenvalues --- 0.24997 0.24999 0.25000 0.25168 0.25558 Eigenvalues --- 0.26802 0.27889 0.29021 0.29328 0.30063 Eigenvalues --- 0.30721 0.32735 0.33316 0.34330 0.34525 Eigenvalues --- 0.34567 0.34619 0.34679 0.34920 0.35280 Eigenvalues --- 0.35366 0.35492 0.35519 0.35530 0.35547 Eigenvalues --- 0.35599 0.35704 0.35773 0.36031 0.36224 Eigenvalues --- 0.36766 0.39008 0.39759 0.41885 0.42536 Eigenvalues --- 0.43089 0.43281 0.43974 0.45769 0.46448 Eigenvalues --- 0.46718 0.46831 0.46897 0.47047 0.47326 Eigenvalues --- 0.47755 0.48111 0.48322 0.50137 0.52453 Eigenvalues --- 0.52754 0.53533 0.54171 0.56020 0.59731 Eigenvalues --- 0.63844 0.64717 1.29239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.80245037D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80481 0.48109 -0.16545 -0.05501 -0.03604 RFO-DIIS coefs: -0.02942 Iteration 1 RMS(Cart)= 0.01109336 RMS(Int)= 0.00001816 Iteration 2 RMS(Cart)= 0.00003419 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27735 0.00003 -0.00014 0.00006 -0.00008 3.27726 R2 3.24463 -0.00002 0.00000 -0.00003 -0.00002 3.24461 R3 2.55754 -0.00004 -0.00005 0.00007 0.00002 2.55756 R4 2.54011 -0.00007 0.00014 -0.00023 -0.00009 2.54002 R5 2.65679 -0.00030 0.00017 -0.00052 -0.00035 2.65644 R6 1.84178 0.00005 0.00014 -0.00010 0.00004 1.84182 R7 2.54734 0.00043 -0.00017 0.00054 0.00037 2.54771 R8 2.54182 -0.00020 0.00002 -0.00024 -0.00022 2.54160 R9 2.73969 0.00013 0.00007 0.00001 0.00008 2.73977 R10 2.49359 0.00005 -0.00000 0.00007 0.00007 2.49367 R11 2.56900 -0.00001 0.00002 -0.00008 -0.00006 2.56894 R12 2.49551 0.00056 -0.00009 0.00054 0.00045 2.49596 R13 2.45959 0.00026 0.00009 0.00005 0.00014 2.45973 R14 2.61000 0.00021 -0.00001 0.00015 0.00014 2.61014 R15 2.18810 0.00010 0.00001 -0.00000 0.00001 2.18811 R16 2.04216 0.00011 -0.00005 0.00021 0.00016 2.04232 R17 2.04375 0.00001 -0.00002 0.00004 0.00002 2.04377 R18 2.92869 0.00019 -0.00014 0.00041 0.00027 2.92896 R19 2.06214 0.00006 0.00010 -0.00007 0.00003 2.06217 R20 2.06255 -0.00006 -0.00000 -0.00004 -0.00005 2.06251 R21 2.94621 0.00076 0.00029 0.00051 0.00080 2.94701 R22 2.87961 0.00003 -0.00017 0.00030 0.00012 2.87973 R23 2.90018 0.00001 0.00004 -0.00005 -0.00001 2.90017 R24 2.84674 0.00070 0.00009 0.00065 0.00074 2.84748 R25 2.06586 -0.00021 -0.00010 -0.00004 -0.00014 2.06572 R26 2.06361 0.00001 0.00001 0.00001 0.00002 2.06363 R27 2.06384 -0.00007 0.00002 -0.00010 -0.00008 2.06376 R28 2.06398 0.00006 -0.00003 0.00011 0.00008 2.06406 R29 2.58326 -0.00017 -0.00002 -0.00009 -0.00011 2.58315 R30 2.04058 0.00005 -0.00002 0.00007 0.00006 2.04064 R31 2.78591 -0.00005 0.00002 -0.00009 -0.00007 2.78584 R32 2.71809 -0.00014 0.00003 -0.00014 -0.00011 2.71798 R33 2.64719 0.00021 -0.00003 0.00018 0.00015 2.64734 R34 2.64598 0.00029 -0.00005 0.00027 0.00022 2.64620 R35 2.61930 -0.00018 0.00005 -0.00022 -0.00016 2.61913 R36 2.04977 -0.00001 -0.00001 0.00002 0.00001 2.04978 R37 2.64508 0.00028 -0.00006 0.00029 0.00023 2.64531 R38 2.04841 0.00003 -0.00002 0.00006 0.00005 2.04845 R39 2.64361 0.00017 -0.00003 0.00015 0.00012 2.64373 R40 2.62127 -0.00018 0.00005 -0.00021 -0.00016 2.62111 R41 2.04859 0.00006 -0.00003 0.00010 0.00007 2.04866 R42 2.04815 0.00001 0.00000 0.00001 0.00002 2.04816 R43 2.63487 -0.00000 -0.00004 0.00004 0.00000 2.63487 R44 2.63597 -0.00002 0.00002 -0.00002 0.00000 2.63597 R45 2.61961 0.00012 -0.00005 0.00019 0.00013 2.61974 R46 2.04520 0.00001 0.00003 -0.00004 -0.00002 2.04519 R47 2.61794 0.00008 -0.00004 0.00007 0.00004 2.61798 R48 2.62931 -0.00002 0.00002 -0.00002 0.00001 2.62931 R49 2.04705 0.00002 -0.00001 0.00002 0.00002 2.04707 R50 2.61689 -0.00002 0.00001 -0.00006 -0.00005 2.61685 R51 2.04769 0.00000 -0.00000 0.00001 0.00001 2.04770 A1 1.56178 0.00040 0.00003 0.00057 0.00060 1.56237 A2 1.86899 -0.00033 0.00027 -0.00135 -0.00109 1.86791 A3 1.91490 -0.00039 0.00036 -0.00120 -0.00084 1.91405 A4 2.11072 0.00037 -0.00012 0.00112 0.00100 2.11172 A5 2.25532 0.00002 -0.00023 0.00017 -0.00006 2.25526 A6 1.78903 0.00076 -0.00064 0.00230 0.00166 1.79069 A7 1.78578 0.00054 -0.00050 0.00177 0.00127 1.78705 A8 1.95437 0.00021 0.00012 0.00022 0.00034 1.95471 A9 2.00822 -0.00081 0.00070 -0.00255 -0.00185 2.00637 A10 2.12332 0.00041 -0.00038 0.00132 0.00093 2.12425 A11 2.15164 0.00040 -0.00032 0.00123 0.00090 2.15254 A12 1.92682 -0.00011 0.00008 -0.00031 -0.00023 1.92659 A13 2.14359 -0.00007 0.00009 -0.00027 -0.00018 2.14342 A14 2.21273 0.00018 -0.00017 0.00059 0.00041 2.21314 A15 1.94500 -0.00001 0.00020 -0.00018 0.00001 1.94502 A16 1.90162 0.00004 -0.00020 0.00009 -0.00011 1.90151 A17 1.85941 0.00006 -0.00001 0.00053 0.00052 1.85993 A18 1.93253 -0.00007 -0.00004 -0.00035 -0.00039 1.93214 A19 1.91862 0.00003 -0.00003 0.00026 0.00022 1.91884 A20 1.90489 -0.00004 0.00009 -0.00032 -0.00023 1.90466 A21 1.91230 0.00030 0.00020 0.00055 0.00075 1.91305 A22 1.93079 0.00010 0.00028 0.00064 0.00092 1.93171 A23 1.86788 -0.00029 -0.00049 -0.00029 -0.00078 1.86710 A24 1.91880 -0.00012 -0.00006 0.00026 0.00019 1.91900 A25 1.90712 -0.00025 -0.00041 -0.00041 -0.00082 1.90630 A26 1.92618 0.00026 0.00047 -0.00077 -0.00030 1.92588 A27 1.93905 -0.00034 0.00022 -0.00048 -0.00026 1.93879 A28 1.92658 0.00068 0.00037 0.00186 0.00223 1.92881 A29 1.88734 -0.00008 0.00003 -0.00084 -0.00080 1.88653 A30 1.90936 -0.00009 -0.00005 0.00025 0.00020 1.90956 A31 1.91044 0.00012 -0.00007 -0.00057 -0.00064 1.90980 A32 1.89027 -0.00029 -0.00052 -0.00025 -0.00077 1.88950 A33 1.91776 -0.00010 0.00009 -0.00039 -0.00030 1.91746 A34 1.92429 0.00001 -0.00003 0.00011 0.00008 1.92436 A35 1.92868 0.00006 0.00003 0.00014 0.00016 1.92884 A36 1.89984 0.00003 -0.00005 0.00008 0.00003 1.89987 A37 1.89914 0.00002 0.00002 -0.00004 -0.00002 1.89913 A38 1.89357 -0.00003 -0.00005 0.00010 0.00005 1.89362 A39 1.98837 -0.00049 -0.00008 -0.00057 -0.00065 1.98772 A40 2.13532 -0.00020 -0.00009 0.00019 0.00009 2.13542 A41 2.15925 0.00069 0.00018 0.00032 0.00049 2.15974 A42 1.92664 -0.00022 0.00006 -0.00049 -0.00043 1.92621 A43 2.10925 0.00012 -0.00008 0.00025 0.00017 2.10942 A44 2.24709 0.00010 0.00003 0.00018 0.00021 2.24730 A45 1.99353 0.00009 -0.00014 0.00030 0.00016 1.99368 A46 2.08511 -0.00004 0.00006 -0.00010 -0.00005 2.08506 A47 2.20447 -0.00005 0.00008 -0.00018 -0.00010 2.20437 A48 2.11067 -0.00007 0.00002 -0.00016 -0.00015 2.11053 A49 2.09107 -0.00004 0.00002 -0.00005 -0.00002 2.09105 A50 2.08144 0.00011 -0.00004 0.00021 0.00017 2.08161 A51 2.10541 -0.00007 0.00003 -0.00012 -0.00009 2.10532 A52 2.09784 0.00008 -0.00001 0.00016 0.00015 2.09798 A53 2.07978 -0.00001 -0.00001 -0.00003 -0.00005 2.07973 A54 2.08653 -0.00006 -0.00000 -0.00007 -0.00008 2.08645 A55 2.10288 -0.00003 -0.00001 -0.00006 -0.00007 2.10281 A56 2.09374 0.00009 0.00001 0.00014 0.00015 2.09389 A57 2.09046 -0.00013 -0.00001 -0.00015 -0.00016 2.09030 A58 2.09146 -0.00002 0.00002 -0.00003 -0.00002 2.09144 A59 2.10126 0.00014 -0.00001 0.00018 0.00017 2.10143 A60 2.08684 -0.00008 -0.00000 -0.00009 -0.00009 2.08675 A61 2.09337 0.00009 0.00001 0.00014 0.00015 2.09352 A62 2.10297 -0.00001 -0.00001 -0.00005 -0.00006 2.10291 A63 2.10483 -0.00004 0.00002 -0.00010 -0.00008 2.10476 A64 2.08348 0.00009 -0.00000 0.00023 0.00023 2.08371 A65 2.09484 -0.00005 -0.00002 -0.00013 -0.00015 2.09469 A66 2.10637 -0.00004 -0.00023 0.00029 0.00006 2.10643 A67 2.12963 0.00005 0.00016 -0.00018 -0.00003 2.12961 A68 2.04677 -0.00002 0.00003 -0.00008 -0.00005 2.04672 A69 2.08773 0.00003 -0.00003 0.00008 0.00005 2.08779 A70 2.09532 -0.00007 0.00005 -0.00021 -0.00016 2.09516 A71 2.10012 0.00004 -0.00002 0.00013 0.00011 2.10023 A72 2.06772 0.00004 -0.00007 0.00013 0.00006 2.06778 A73 2.07362 0.00004 0.00001 0.00003 0.00003 2.07365 A74 2.14185 -0.00008 0.00006 -0.00016 -0.00010 2.14176 A75 2.06207 0.00003 -0.00005 0.00009 0.00004 2.06211 A76 2.09796 -0.00003 0.00009 -0.00015 -0.00005 2.09791 A77 2.12316 -0.00000 -0.00004 0.00005 0.00001 2.12317 A78 2.07900 -0.00001 0.00003 -0.00004 -0.00001 2.07899 A79 2.12358 0.00001 -0.00005 0.00008 0.00003 2.12362 A80 2.08060 -0.00000 0.00002 -0.00004 -0.00002 2.08058 A81 2.07866 -0.00006 0.00005 -0.00015 -0.00010 2.07856 A82 2.05553 0.00001 -0.00002 0.00005 0.00003 2.05556 A83 2.14895 0.00005 -0.00005 0.00010 0.00006 2.14901 A84 3.13838 0.00028 0.00192 0.00396 0.00588 3.14427 A85 3.14152 0.00002 -0.00214 0.00500 0.00286 3.14437 D1 -0.00265 0.00014 -0.00085 0.00525 0.00440 0.00174 D2 3.11603 0.00008 -0.00092 0.00240 0.00148 3.11751 D3 0.00918 -0.00011 0.00091 -0.00466 -0.00375 0.00543 D4 -3.11224 -0.00004 0.00026 -0.00181 -0.00155 -3.11378 D5 1.22664 0.00020 0.00277 0.00074 0.00351 1.23014 D6 -0.89160 0.00009 0.00254 -0.00036 0.00218 -0.88941 D7 -2.99067 -0.00010 0.00210 0.00039 0.00249 -2.98818 D8 0.00703 -0.00004 0.00034 -0.00147 -0.00114 0.00590 D9 3.08291 -0.00001 0.00039 -0.00010 0.00030 3.08321 D10 -0.00792 0.00001 -0.00030 0.00094 0.00064 -0.00728 D11 -3.14017 0.00002 0.00003 0.00019 0.00022 -3.13995 D12 -3.07675 -0.00003 -0.00038 -0.00062 -0.00100 -3.07775 D13 0.07419 -0.00003 -0.00005 -0.00137 -0.00142 0.07277 D14 -1.56837 -0.00008 0.00061 -0.00228 -0.00167 -1.57004 D15 2.57729 -0.00001 0.00067 -0.00179 -0.00111 2.57618 D16 0.52440 -0.00001 0.00068 -0.00175 -0.00107 0.52333 D17 1.49335 -0.00005 0.00072 -0.00066 0.00006 1.49341 D18 -0.64418 0.00002 0.00078 -0.00016 0.00061 -0.64356 D19 -2.69707 0.00001 0.00078 -0.00012 0.00066 -2.69641 D20 -0.00413 0.00006 -0.00028 0.00160 0.00132 -0.00281 D21 3.13168 -0.00001 0.00002 -0.00013 -0.00011 3.13157 D22 -0.00040 -0.00005 0.00011 -0.00107 -0.00096 -0.00136 D23 -3.13610 0.00002 -0.00019 0.00068 0.00049 -3.13561 D24 0.00494 0.00002 0.00011 0.00005 0.00016 0.00511 D25 3.13673 0.00002 -0.00023 0.00083 0.00061 3.13733 D26 -0.00466 -0.00013 0.00054 -0.00428 -0.00374 -0.00840 D27 -3.12299 -0.00006 0.00061 -0.00138 -0.00077 -3.12376 D28 0.01213 0.00004 0.00019 0.00056 0.00075 0.01289 D29 3.14094 0.00005 -0.00006 0.00141 0.00135 -3.14089 D30 0.94513 -0.00014 -0.00049 0.00357 0.00308 0.94821 D31 3.07057 0.00010 -0.00006 0.00489 0.00483 3.07540 D32 -1.09622 0.00018 0.00022 0.00384 0.00406 -1.09216 D33 3.06478 -0.00015 -0.00064 0.00332 0.00268 3.06745 D34 -1.09297 0.00009 -0.00021 0.00464 0.00443 -1.08854 D35 1.02343 0.00017 0.00007 0.00359 0.00366 1.02709 D36 -1.11229 -0.00022 -0.00058 0.00286 0.00228 -1.11001 D37 1.01315 0.00001 -0.00015 0.00418 0.00403 1.01719 D38 3.12955 0.00010 0.00013 0.00313 0.00327 3.13282 D39 -1.01851 0.00018 0.00523 0.00021 0.00544 -1.01306 D40 1.10285 0.00030 0.00556 0.00147 0.00704 1.10989 D41 -3.11539 0.00028 0.00517 0.00173 0.00690 -3.10849 D42 -3.13289 -0.00018 0.00485 -0.00106 0.00378 -3.12911 D43 -1.01153 -0.00006 0.00518 0.00020 0.00537 -1.00616 D44 1.05341 -0.00007 0.00478 0.00046 0.00524 1.05865 D45 1.04536 0.00005 0.00509 -0.00022 0.00487 1.05022 D46 -3.11647 0.00017 0.00543 0.00104 0.00646 -3.11001 D47 -1.05152 0.00015 0.00503 0.00129 0.00632 -1.04520 D48 -0.03019 0.00014 0.00720 0.00015 0.00736 -0.02284 D49 -3.14003 0.00020 0.00864 -0.00076 0.00788 -3.13214 D50 2.03906 0.00019 0.00694 0.00043 0.00736 2.04642 D51 -1.07078 0.00026 0.00838 -0.00049 0.00789 -1.06288 D52 -2.13221 0.00004 0.00689 -0.00001 0.00689 -2.12533 D53 1.04114 0.00011 0.00834 -0.00092 0.00741 1.04856 D54 1.01101 0.00026 -0.00001 0.00047 0.00046 1.01148 D55 3.10505 0.00025 -0.00003 0.00040 0.00036 3.10541 D56 -1.08493 0.00026 -0.00011 0.00068 0.00058 -1.08435 D57 -1.12038 -0.00030 -0.00058 -0.00172 -0.00230 -1.12268 D58 0.97365 -0.00032 -0.00060 -0.00180 -0.00240 0.97125 D59 3.06686 -0.00030 -0.00068 -0.00151 -0.00219 3.06467 D60 3.09413 0.00003 0.00012 -0.00123 -0.00110 3.09303 D61 -1.09502 0.00002 0.00010 -0.00130 -0.00120 -1.09623 D62 0.99819 0.00003 0.00003 -0.00102 -0.00099 0.99720 D63 2.37898 0.00004 0.00064 -0.00459 -0.00395 2.37503 D64 -0.78779 -0.00004 0.00056 -0.00773 -0.00717 -0.79496 D65 -1.76535 0.00000 0.00112 -0.00380 -0.00268 -1.76804 D66 1.35106 -0.00008 0.00104 -0.00695 -0.00591 1.34516 D67 0.31583 -0.00007 0.00070 -0.00449 -0.00379 0.31203 D68 -2.85094 -0.00015 0.00062 -0.00764 -0.00702 -2.85796 D69 -0.01390 0.00006 -0.00082 0.00337 0.00255 -0.01135 D70 3.14151 0.00006 -0.00055 0.00245 0.00190 -3.13978 D71 3.10548 -0.00001 -0.00011 0.00023 0.00012 3.10560 D72 -0.02230 -0.00001 0.00016 -0.00069 -0.00053 -0.02282 D73 2.85453 0.00000 0.00028 -0.00013 0.00014 2.85467 D74 -0.28814 0.00000 0.00034 -0.00021 0.00013 -0.28801 D75 -0.30153 0.00001 -0.00001 0.00083 0.00083 -0.30071 D76 2.83898 0.00001 0.00005 0.00076 0.00081 2.83979 D77 3.12912 -0.00000 0.00014 -0.00021 -0.00008 3.12905 D78 -0.03138 0.00001 0.00013 -0.00008 0.00005 -0.03133 D79 -0.01140 -0.00000 0.00008 -0.00014 -0.00006 -0.01146 D80 3.11128 0.00001 0.00007 -0.00001 0.00007 3.11135 D81 -3.13239 -0.00000 -0.00011 0.00011 -0.00001 -3.13240 D82 0.00137 -0.00001 -0.00010 -0.00005 -0.00015 0.00122 D83 0.00814 -0.00000 -0.00006 0.00004 -0.00002 0.00812 D84 -3.14128 -0.00001 -0.00004 -0.00012 -0.00016 -3.14145 D85 0.00685 0.00000 -0.00005 0.00015 0.00009 0.00695 D86 3.13893 0.00001 -0.00003 0.00017 0.00013 3.13906 D87 -3.11602 -0.00001 -0.00005 0.00001 -0.00004 -3.11606 D88 0.01606 -0.00000 -0.00003 0.00003 0.00000 0.01606 D89 3.13844 0.00000 0.00002 -0.00001 0.00000 3.13844 D90 0.00102 -0.00000 0.00000 -0.00005 -0.00004 0.00098 D91 0.00631 0.00000 -0.00000 -0.00004 -0.00004 0.00627 D92 -3.13111 -0.00000 -0.00001 -0.00007 -0.00008 -3.13119 D93 3.14155 -0.00001 0.00001 -0.00009 -0.00008 3.14147 D94 0.00331 0.00000 0.00001 0.00005 0.00005 0.00336 D95 -0.00422 -0.00000 0.00002 -0.00006 -0.00004 -0.00426 D96 3.14072 0.00001 0.00002 0.00008 0.00010 3.14082 D97 -0.00042 0.00000 0.00001 0.00006 0.00007 -0.00035 D98 -3.13413 0.00001 -0.00000 0.00022 0.00021 -3.13392 D99 3.13780 -0.00000 0.00001 -0.00007 -0.00007 3.13773 D100 0.00409 0.00000 -0.00000 0.00008 0.00008 0.00417 D101 -3.11062 0.00000 0.00039 -0.00048 -0.00009 -3.11071 D102 0.02603 0.00004 0.00085 -0.00059 0.00026 0.02629 D103 0.00068 -0.00006 -0.00098 0.00039 -0.00059 0.00008 D104 3.13733 -0.00002 -0.00052 0.00028 -0.00024 3.13708 D105 -0.02161 0.00012 0.00090 0.00033 0.00123 -0.02038 D106 3.10965 -0.00003 -0.00045 0.00026 -0.00020 3.10946 D107 -3.13248 0.00019 0.00229 -0.00056 0.00174 -3.13074 D108 -0.00121 0.00004 0.00094 -0.00063 0.00031 -0.00090 D109 3.14029 0.00002 0.00037 -0.00027 0.00010 3.14039 D110 0.00028 0.00004 0.00034 0.00018 0.00052 0.00080 D111 0.00366 -0.00002 -0.00009 -0.00016 -0.00025 0.00340 D112 -3.13635 0.00001 -0.00013 0.00029 0.00017 -3.13619 D113 -3.14075 0.00003 0.00038 -0.00008 0.00030 -3.14045 D114 0.00029 -0.00000 -0.00014 0.00027 0.00013 0.00042 D115 -0.00075 0.00000 0.00041 -0.00053 -0.00012 -0.00087 D116 3.14029 -0.00002 -0.00010 -0.00019 -0.00029 3.14000 D117 0.00023 -0.00003 -0.00047 0.00030 -0.00018 0.00006 D118 3.14089 -0.00005 -0.00083 0.00043 -0.00040 3.14049 D119 -3.14080 0.00000 0.00005 -0.00006 -0.00001 -3.14081 D120 -0.00014 -0.00003 -0.00031 0.00008 -0.00023 -0.00037 D121 3.13215 -0.00014 -0.00155 0.00021 -0.00133 3.13082 D122 0.00076 0.00001 -0.00021 0.00029 0.00008 0.00084 D123 -0.00853 -0.00012 -0.00120 0.00008 -0.00111 -0.00964 D124 -3.13992 0.00003 0.00014 0.00016 0.00030 -3.13963 Item Value Threshold Converged? Maximum Force 0.000807 0.000002 NO RMS Force 0.000180 0.000001 NO Maximum Displacement 0.039286 0.000006 NO RMS Displacement 0.011097 0.000004 NO Predicted change in Energy=-1.883041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973170 7.916098 6.654329 2 9 0 -2.009190 10.809279 2.894483 3 9 0 2.347321 9.529875 -0.058215 4 8 0 1.103006 8.402624 4.438391 5 7 0 1.142138 11.162118 5.059097 6 7 0 2.191832 10.885976 5.858792 7 7 0 2.714179 12.541423 4.413180 8 7 0 -0.484061 7.361099 6.491725 9 7 0 3.722425 4.253834 12.046045 10 6 0 3.107303 11.737321 5.436365 11 6 0 1.472039 12.144992 4.202341 12 6 0 -0.081642 10.388924 5.139855 13 6 0 -0.046272 9.170555 4.182444 14 6 0 -1.334801 8.311590 4.366511 15 6 0 -1.318535 7.086719 3.441985 16 6 0 -1.466687 7.857390 5.797183 17 6 0 -2.202907 7.228131 8.025968 18 6 0 -0.879567 7.004850 7.766264 19 6 0 2.944759 4.722844 11.327719 20 6 0 0.106486 6.424561 8.695906 21 6 0 -0.148282 6.367682 10.072281 22 6 0 0.776792 5.807342 10.939006 23 6 0 1.979720 5.301829 10.432086 24 6 0 2.250626 5.360962 9.060839 25 6 0 1.315966 5.920356 8.202146 26 6 0 0.059993 9.664993 2.744918 27 6 0 1.172892 9.352389 1.965275 28 6 0 1.263859 9.844420 0.672420 29 6 0 0.286673 10.646763 0.106186 30 6 0 -0.828339 10.964935 0.875232 31 6 0 -0.919244 10.472466 2.166285 32 1 0 4.089326 11.784531 5.885160 33 1 0 0.784026 12.534554 3.464400 34 1 0 0.971317 7.971180 5.302366 35 1 0 -2.197599 8.937862 4.125050 36 1 0 -2.761653 7.010822 8.924121 37 1 0 -1.067799 6.779088 10.474520 38 1 0 0.578281 5.766655 12.003890 39 1 0 3.184914 4.967889 8.676286 40 1 0 1.515149 5.963498 7.137638 41 1 0 1.961839 8.732488 2.370966 42 1 0 0.400194 11.010218 -0.907948 43 1 0 -1.626139 11.588774 0.489851 44 1 0 -0.927104 11.038309 4.906787 45 1 0 -0.166723 10.048002 6.173178 46 1 0 -0.432314 6.481369 3.643678 47 1 0 -2.208462 6.475852 3.607942 48 1 0 -1.301927 7.397579 2.395033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841094 0.000000 3 F 8.716086 5.416133 0.000000 4 O 4.665007 4.226275 4.799842 0.000000 5 N 5.478792 3.839390 5.504868 2.828713 0.000000 6 N 6.010848 5.142139 6.072410 3.061065 1.348193 7 N 7.665658 5.255186 5.403461 4.441416 2.188836 8 N 2.555412 5.211153 7.458018 2.796379 4.375464 9 N 9.344184 12.632353 13.275565 9.052635 10.158725 10 C 7.284046 5.787998 5.969992 4.016636 2.082081 11 C 6.607244 3.951402 5.075165 3.767921 1.344956 12 C 4.095050 2.988952 5.801531 2.416781 1.449823 13 C 4.031204 2.863094 4.882785 1.405727 2.479347 14 C 2.841615 2.976596 5.883914 2.440564 3.839325 15 C 3.707403 3.825469 5.626626 2.930578 5.027806 16 C 1.734254 4.175359 7.185371 2.957519 4.274572 17 C 1.716973 6.260534 9.558066 5.017888 5.955494 18 C 2.539675 6.283628 8.832385 4.118143 5.357137 19 C 8.188976 11.519799 12.373519 8.024691 9.165659 20 C 3.984596 7.573529 9.555048 4.799189 6.061633 21 C 4.696806 8.643584 10.902039 6.119430 7.055764 22 C 6.071864 9.873977 11.715916 7.007132 7.961183 23 C 6.755514 10.151791 11.316268 6.804993 7.994594 24 C 6.293493 9.265751 10.027280 5.651174 7.134149 25 C 4.977491 7.945408 9.073361 4.513630 6.114330 26 C 5.248066 2.369236 3.620454 2.355695 2.961055 27 C 6.421836 3.620994 2.346338 2.650140 3.584383 28 C 7.579846 4.072022 1.344120 4.035739 4.581930 29 C 7.807770 3.615522 2.349625 4.946773 5.052598 30 C 6.877038 2.344357 3.607706 4.794959 4.628865 31 C 5.558432 1.353402 4.062921 3.679158 3.618464 32 H 8.089205 6.862009 6.591037 4.737990 3.123411 33 H 6.754429 3.332182 4.886800 4.257142 2.134218 34 H 4.170110 4.768242 5.749674 0.974648 3.204753 35 H 2.835976 2.247664 6.205360 3.358370 4.119903 36 H 2.452799 7.165962 10.636241 6.082308 6.885583 37 H 4.417816 8.636297 11.409136 6.616881 7.309006 38 H 6.771316 10.728670 12.758751 8.028726 8.812440 39 H 7.120551 9.722643 9.889630 5.838792 7.458247 40 H 4.918459 7.342133 8.074148 3.661302 5.611160 41 H 6.585438 4.511785 2.585604 2.262885 3.714978 42 H 8.839751 4.505995 2.589356 5.989727 6.014913 43 H 7.300947 2.556677 4.508640 5.761142 5.359423 44 H 4.121710 2.296243 6.135836 3.359699 2.078531 45 H 3.557059 3.837195 6.739372 2.707206 2.048303 46 H 4.192662 4.666758 5.542903 2.584569 5.137287 47 H 3.455366 4.396285 6.597191 3.920193 5.940830 48 H 4.604728 3.519854 4.886934 3.311967 5.219430 6 7 8 9 10 6 N 0.000000 7 N 2.259014 0.000000 8 N 4.470544 6.433105 0.000000 9 N 9.198376 11.311998 7.628898 0.000000 10 C 1.319591 1.359423 5.758732 10.003441 0.000000 11 C 2.201603 1.320804 5.652719 11.351577 2.088803 12 C 2.435696 3.602488 3.340242 9.990281 3.474976 13 C 3.280537 4.363035 2.966238 10.010667 4.255072 14 C 4.614272 5.855587 2.478654 10.050679 5.710736 15 C 5.709464 6.852722 3.173728 10.366598 6.722625 16 C 4.749830 6.429251 1.301633 8.885988 6.008780 17 C 6.114754 8.090800 2.307816 7.753516 7.432171 18 C 5.304251 7.403500 1.381226 6.860243 6.612098 19 C 8.274071 10.440028 6.488761 1.157898 9.161734 20 C 5.683494 7.909349 2.466629 5.386139 6.917726 21 C 6.606406 8.850660 3.730952 4.831818 7.805356 22 C 7.321437 9.575370 4.876701 3.509369 8.418729 23 C 7.220990 9.443430 5.083035 2.596185 8.224611 24 C 6.386105 8.565899 4.251988 3.507617 7.384353 25 C 5.560200 7.755629 2.870780 4.831552 6.685470 26 C 3.966327 4.254603 4.431984 11.366838 4.563389 27 C 4.306925 4.305548 5.215312 11.580902 4.634470 28 C 5.370701 4.834309 6.564024 12.909630 5.447617 29 C 6.064597 5.294594 7.222515 13.972622 6.128301 30 C 5.827824 5.248983 6.682152 13.803455 6.073696 31 C 4.846070 4.746671 5.345972 12.562887 5.339135 32 H 2.099662 2.151892 6.391442 9.736658 1.080748 33 H 3.229991 2.150749 6.126776 12.282066 3.149895 34 H 3.208629 4.971452 1.976082 8.177069 4.331767 35 H 5.105694 6.098707 3.320172 10.942072 6.139910 36 H 6.996433 8.995603 3.350622 7.706533 8.303546 37 H 6.985461 9.178654 4.067203 5.638514 8.209662 38 H 8.159241 10.396077 5.835648 3.489419 9.229149 39 H 6.629346 8.703681 4.895011 3.486269 7.505220 40 H 5.130705 7.220072 2.523357 5.646900 6.226261 41 H 4.105525 4.386871 4.984354 10.805792 4.442722 42 H 7.001012 6.001126 8.297779 14.983052 6.935951 43 H 6.625433 5.927767 7.429676 14.695377 6.848032 44 H 3.264550 3.970131 4.028671 10.891108 4.128621 45 H 2.522661 4.196943 2.724266 9.120769 3.757118 46 H 5.585108 6.871448 2.981271 9.634497 6.585412 47 H 6.624055 7.853149 3.474684 10.550562 7.699581 48 H 6.030994 6.830897 4.177694 11.325602 6.893792 11 12 13 14 15 11 C 0.000000 12 C 2.525199 0.000000 13 C 3.339602 1.549939 0.000000 14 C 4.753975 2.546328 1.559490 0.000000 15 C 5.826798 3.913722 2.551334 1.534705 0.000000 16 C 5.437202 2.959576 2.519794 1.506822 2.482507 17 C 7.231935 4.777031 4.816302 3.913964 4.670654 18 C 6.682264 4.357369 4.269476 3.670575 4.347273 19 C 10.393661 8.919261 8.932153 8.924804 9.270835 20 C 7.401364 5.328889 5.285372 4.937797 5.483869 21 C 8.393983 6.364248 6.523549 6.143485 6.771066 22 C 9.275335 7.440293 7.592086 7.343553 7.888759 23 C 9.268028 7.624661 7.624284 7.538958 7.932580 24 C 8.380589 6.789255 6.602082 6.602893 6.876676 25 C 7.400601 5.594554 5.345792 5.239910 5.564183 26 C 3.204427 2.505965 1.523890 2.531149 3.005618 27 C 3.590625 3.567382 2.536781 3.624599 3.677110 28 C 4.218568 4.697322 3.806679 4.769582 4.684459 29 C 4.519765 5.053708 4.348094 5.121776 5.135967 30 C 4.213541 4.367648 3.843055 4.414269 4.676437 31 C 3.558245 3.090417 2.553810 3.111763 3.640072 32 H 3.132412 4.460961 5.180279 6.617308 7.568586 33 H 1.081516 2.856617 3.538569 4.810059 5.839535 34 H 4.345283 2.642086 1.930859 2.511948 3.080051 35 H 4.874207 2.759109 2.164635 1.093134 2.160107 36 H 8.159599 5.737134 5.875478 4.949718 5.669406 37 H 8.636199 6.516293 6.808293 6.302985 7.043725 38 H 10.116628 8.301557 8.552873 8.274426 8.868298 39 H 8.629075 7.250127 6.949646 7.083947 7.222769 40 H 6.843150 5.111289 4.632108 4.616805 4.790536 41 H 3.903720 3.819206 2.739683 3.876492 3.823151 42 H 5.343372 6.098696 5.431001 6.173550 6.104899 43 H 4.867307 5.044567 4.688177 5.084616 5.392422 44 H 2.734388 1.091251 2.188388 2.809469 4.232484 45 H 3.311662 1.091431 2.178863 2.764702 4.189902 46 H 6.001274 4.198869 2.769660 2.164873 1.092024 47 H 6.785172 4.709804 3.502363 2.169941 1.092095 48 H 5.787848 4.239256 2.813352 2.173298 1.092254 16 17 18 19 20 16 C 0.000000 17 C 2.430117 0.000000 18 C 2.224593 1.366942 0.000000 19 C 7.737769 6.608819 5.702366 0.000000 20 C 3.595896 2.535318 1.474201 4.228247 0.000000 21 C 4.715283 3.024774 2.501695 3.721359 1.400911 22 C 5.972792 4.402617 3.774102 2.455058 2.421109 23 C 6.315927 5.195614 4.264083 1.438291 2.789955 24 C 5.540940 4.938748 3.765155 2.455149 2.421106 25 C 4.156815 3.758162 2.487264 3.722393 1.400308 26 C 3.861929 6.240873 5.759604 10.315579 6.776194 27 C 4.887322 7.255376 6.585969 10.593750 7.416925 28 C 6.137374 8.540380 7.935997 11.941162 8.798367 29 C 6.575889 8.978196 8.561567 12.964607 9.573021 30 C 5.855759 8.184507 7.948032 12.745761 9.091305 31 C 4.507964 6.819779 6.586782 11.485667 7.750716 32 H 6.804370 8.058290 7.146593 8.988821 7.245176 33 H 5.690646 7.608404 7.200778 11.292624 8.072158 34 H 2.490313 4.248038 3.229606 7.123976 3.828325 35 H 2.120773 4.259151 4.328069 9.802482 5.702474 36 H 3.488747 1.079861 2.209733 6.601156 2.936326 37 H 4.816569 2.735968 2.724161 4.588758 2.160580 38 H 6.861216 5.069002 4.649293 2.673381 3.405612 39 H 6.186747 5.878794 4.636524 2.673541 3.405730 40 H 3.778226 4.026458 2.685935 4.597802 2.150606 41 H 4.925398 7.182426 6.337787 9.862393 6.983818 42 H 7.640965 10.044659 9.639642 13.989904 10.646526 43 H 6.489717 8.725877 8.632260 13.619600 9.849387 44 H 3.346969 5.086691 4.944458 9.803305 6.059076 45 H 2.574890 3.940882 3.508111 8.037905 4.423587 46 H 2.756981 4.785093 4.179686 8.575635 5.081195 47 H 2.692889 4.481618 4.397435 9.445828 5.590079 48 H 3.437033 5.705077 5.402106 10.246044 6.529272 21 22 23 24 25 21 C 0.000000 22 C 1.385985 0.000000 23 C 2.407050 1.399838 0.000000 24 C 2.791282 2.428775 1.399001 0.000000 25 C 2.416925 2.791753 2.407442 1.387034 0.000000 26 C 8.037778 9.085061 9.045169 7.950749 6.736550 27 C 8.739423 9.656712 9.420450 8.212188 7.120244 28 C 10.121227 11.042555 10.788821 9.562462 8.491040 29 C 10.854620 11.874772 11.749848 10.582184 9.430956 30 C 10.304510 11.421766 11.458159 10.386948 9.150381 31 C 8.941388 10.079710 10.171673 9.149340 7.883494 32 H 8.051804 8.499472 8.194534 7.397837 6.888286 33 H 9.086452 10.056101 10.113884 9.215827 8.153331 34 H 5.155269 6.040840 5.869952 4.751420 3.568387 35 H 6.795225 8.067041 8.393415 7.546054 6.170348 36 H 2.926023 4.246024 5.260725 5.278605 4.282212 37 H 1.084695 2.136013 3.386955 3.875760 3.403446 38 H 2.149475 1.083993 2.156540 3.409234 3.875702 39 H 3.875360 3.409345 2.155654 1.084105 2.150574 40 H 3.397425 3.875559 3.392200 2.145386 1.083841 41 H 8.327975 9.130833 8.760787 7.496998 6.505989 42 H 11.933960 12.944576 12.793630 11.606675 10.475645 43 H 11.012123 12.181293 12.303493 11.281702 10.013313 44 H 7.007400 8.164187 8.478547 7.719222 6.487234 45 H 5.361726 6.448763 6.728423 6.012529 4.832447 46 H 6.435879 7.425501 7.300117 6.148099 4.914352 47 H 6.785552 7.943748 8.092474 7.131657 5.816947 48 H 7.831457 8.935849 8.930598 7.823133 6.538969 26 27 28 29 30 26 C 0.000000 27 C 1.394312 0.000000 28 C 2.403484 1.386306 0.000000 29 C 2.824565 2.432488 1.385376 0.000000 30 C 2.444322 2.791670 2.382011 1.391373 0.000000 31 C 1.394896 2.381598 2.718825 2.393454 1.384776 32 H 5.530740 5.457692 6.238586 7.010794 7.067853 33 H 3.045696 3.539035 3.906688 3.884420 3.430338 34 H 3.200008 3.617256 5.003100 5.884536 5.639224 35 H 2.744122 4.024508 4.972342 5.024263 4.067581 36 H 7.293069 8.330013 9.608569 10.013408 9.173730 37 H 8.327491 9.167869 10.531574 11.148805 10.474969 38 H 10.059534 10.676368 12.062355 12.862964 12.363160 39 H 8.185904 8.264970 9.567281 10.681574 10.626721 40 H 5.925751 6.193146 7.544783 8.537180 8.350091 41 H 2.150912 1.082267 2.146772 3.405857 3.873775 42 H 3.907531 3.406005 2.145358 1.083261 2.165889 43 H 3.410177 3.874645 3.380561 2.166434 1.083596 44 H 2.744819 3.988082 4.914830 4.967125 4.033431 45 H 3.457030 4.470446 5.687385 6.113303 5.417262 46 H 3.344487 3.692760 4.797446 5.511923 5.284268 47 H 4.007658 4.733537 5.658759 5.990367 5.433628 48 H 2.668035 3.182876 3.941786 4.280148 3.906419 31 32 33 34 35 31 C 0.000000 32 H 6.374741 0.000000 33 H 2.972952 4.165048 0.000000 34 H 4.434598 4.960169 4.923168 0.000000 35 H 2.797492 7.122284 4.718341 3.516045 0.000000 36 H 7.813181 8.885916 8.537682 5.289089 5.202184 37 H 9.093398 8.527169 9.257237 5.685970 6.800921 38 H 11.007530 9.272601 10.898151 7.065751 8.935221 39 H 9.461743 7.421249 9.496443 5.030219 8.089862 40 H 7.139426 6.486873 7.563465 2.773944 5.630899 41 H 3.371951 5.117688 4.127778 3.186507 4.518839 42 H 3.388363 7.768885 4.646327 6.937574 6.031108 43 H 2.134544 7.862203 3.943519 6.556987 4.535259 44 H 2.798319 5.165137 2.692062 3.628742 2.576266 45 H 4.098981 4.605696 3.797939 2.523220 3.090581 46 H 4.283532 7.320724 6.176785 2.634571 3.063055 47 H 4.439976 8.545755 6.758955 3.901035 2.515753 48 H 3.107041 7.777657 5.646527 3.734869 2.483478 36 37 38 39 40 36 H 0.000000 37 H 2.307939 0.000000 38 H 4.710423 2.464462 0.000000 39 H 6.292587 4.959804 4.301804 0.000000 40 H 4.751783 4.297859 4.959524 2.479272 0.000000 41 H 8.259500 8.869163 10.173673 7.444808 5.530641 42 H 11.075289 12.231845 13.937081 11.667130 9.562633 43 H 9.663538 11.096777 13.089295 11.575840 9.257672 44 H 5.977056 7.011449 8.968021 8.244260 6.057640 45 H 4.850342 5.477160 7.272013 6.580773 4.521289 46 H 5.795621 6.866796 8.451347 6.379820 4.033430 47 H 5.371589 6.967278 8.874730 7.553182 5.156213 48 H 6.701446 8.106508 9.925988 8.092544 5.699544 41 42 43 44 45 41 H 0.000000 42 H 4.286965 0.000000 43 H 4.956870 2.528754 0.000000 44 H 4.482543 5.964365 4.505661 0.000000 45 H 4.551721 7.168653 6.066637 1.778380 0.000000 46 H 3.524102 6.474630 6.120248 4.754573 4.380614 47 H 4.900401 6.910776 6.016940 4.913745 4.848648 48 H 3.526291 5.182476 4.615295 4.438954 4.752664 46 47 48 46 H 0.000000 47 H 1.776516 0.000000 48 H 1.776170 1.772720 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356547 0.0723945 0.0650335 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9561011522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.009990 0.002009 -0.001761 Rot= 1.000000 -0.000039 -0.000104 0.000219 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 3.44D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1107 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3087 1481. Error on total polarization charges = 0.01081 SCF Done: E(RM062X) = -1794.88315073 A.U. after 9 cycles NFock= 9 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 0.000073387 0.000148363 0.000135700 2 9 0.000019616 0.000034433 0.000001425 3 9 -0.000045839 0.000017478 0.000041204 4 8 -0.000016663 0.000029401 0.000063623 5 7 0.000046881 -0.000065772 0.000041693 6 7 -0.000000794 0.000007068 -0.000095671 7 7 -0.000052835 -0.000024200 -0.000016581 8 7 0.000171219 0.000000409 -0.000061481 9 7 0.000046876 0.000063024 0.000161551 10 6 0.000077260 0.000025504 0.000122317 11 6 0.000040334 0.000102265 -0.000085346 12 6 -0.000061181 0.000191469 0.000053183 13 6 0.000140391 -0.000142342 0.000087313 14 6 -0.000122481 -0.000060384 0.000003048 15 6 0.000010793 0.000005237 -0.000047630 16 6 -0.000123204 -0.000090508 -0.000029398 17 6 -0.000071652 -0.000118036 0.000007853 18 6 -0.000037489 0.000130733 -0.000030533 19 6 -0.000074685 -0.000124828 -0.000337991 20 6 -0.000063928 0.000035281 -0.000013331 21 6 -0.000050288 0.000000973 0.000169552 22 6 -0.000147712 0.000073952 0.000053763 23 6 0.000050393 0.000055547 0.000119995 24 6 0.000064565 -0.000002833 -0.000111120 25 6 0.000153491 -0.000070299 -0.000044058 26 6 -0.000000764 0.000011262 -0.000011084 27 6 -0.000034908 0.000015742 0.000015711 28 6 0.000143454 -0.000050186 -0.000123460 29 6 -0.000088589 0.000049177 0.000077253 30 6 -0.000009263 0.000022796 -0.000020374 31 6 -0.000001522 -0.000077310 -0.000071393 32 1 0.000002591 -0.000006741 0.000012341 33 1 -0.000019112 -0.000021474 0.000009816 34 1 -0.000051046 0.000022426 -0.000087251 35 1 0.000032032 -0.000102711 0.000001663 36 1 -0.000023641 -0.000028794 0.000011366 37 1 0.000011984 -0.000022257 0.000014729 38 1 -0.000036340 0.000012882 0.000010459 39 1 0.000023253 -0.000000981 -0.000037600 40 1 0.000023791 -0.000014127 0.000010266 41 1 -0.000006187 -0.000011608 0.000010691 42 1 0.000008595 0.000001881 -0.000016463 43 1 0.000001535 0.000000666 0.000000198 44 1 -0.000014121 -0.000051256 0.000072077 45 1 -0.000039042 -0.000008705 -0.000039333 46 1 0.000005208 -0.000003258 0.000010503 47 1 0.000043639 0.000035425 -0.000004816 48 1 0.000001996 0.000005216 -0.000034379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337991 RMS 0.000071849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239130 RMS 0.000046851 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= -1.71D-05 DEPred=-1.88D-05 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 7.1352D-01 1.0109D-01 Trust test= 9.07D-01 RLast= 3.37D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00260 0.00298 0.00458 0.00733 0.00883 Eigenvalues --- 0.01099 0.01105 0.01249 0.01489 0.01542 Eigenvalues --- 0.01634 0.01713 0.01793 0.01843 0.01924 Eigenvalues --- 0.02096 0.02104 0.02151 0.02157 0.02185 Eigenvalues --- 0.02186 0.02195 0.02207 0.02209 0.02212 Eigenvalues --- 0.02216 0.02233 0.02242 0.02251 0.02257 Eigenvalues --- 0.02265 0.02269 0.02359 0.02442 0.02462 Eigenvalues --- 0.02530 0.02755 0.03246 0.04439 0.04665 Eigenvalues --- 0.04964 0.05397 0.05462 0.05593 0.05658 Eigenvalues --- 0.05861 0.07008 0.07888 0.09391 0.12677 Eigenvalues --- 0.15668 0.15949 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.16061 0.16299 0.17559 Eigenvalues --- 0.18491 0.19196 0.20521 0.22006 0.22048 Eigenvalues --- 0.22393 0.22876 0.23389 0.23544 0.23724 Eigenvalues --- 0.24135 0.24158 0.24563 0.24891 0.24993 Eigenvalues --- 0.24997 0.24999 0.25048 0.25171 0.25710 Eigenvalues --- 0.26816 0.28350 0.29022 0.29352 0.30229 Eigenvalues --- 0.30722 0.32313 0.33249 0.34498 0.34536 Eigenvalues --- 0.34568 0.34645 0.34754 0.34967 0.35260 Eigenvalues --- 0.35379 0.35493 0.35497 0.35530 0.35549 Eigenvalues --- 0.35604 0.35713 0.35781 0.36043 0.36184 Eigenvalues --- 0.38160 0.39003 0.39874 0.41900 0.42549 Eigenvalues --- 0.43134 0.43221 0.44237 0.45769 0.46684 Eigenvalues --- 0.46730 0.46769 0.46884 0.47046 0.47337 Eigenvalues --- 0.47778 0.48091 0.48373 0.50029 0.52492 Eigenvalues --- 0.52850 0.53721 0.54171 0.56295 0.59918 Eigenvalues --- 0.64285 0.64936 1.29619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.22081683D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11974 -0.01529 0.17791 -0.12370 -0.07267 RFO-DIIS coefs: -0.08583 -0.00016 Iteration 1 RMS(Cart)= 0.00463747 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27726 0.00005 -0.00039 0.00029 -0.00010 3.27717 R2 3.24461 -0.00004 0.00024 -0.00020 0.00003 3.24464 R3 2.55756 -0.00001 0.00024 -0.00008 0.00016 2.55772 R4 2.54002 -0.00006 -0.00029 -0.00005 -0.00035 2.53967 R5 2.65644 -0.00009 -0.00024 -0.00025 -0.00050 2.65594 R6 1.84182 -0.00008 0.00014 -0.00022 -0.00008 1.84174 R7 2.54771 0.00000 -0.00041 0.00041 -0.00000 2.54771 R8 2.54160 0.00008 0.00033 -0.00015 0.00018 2.54178 R9 2.73977 0.00010 -0.00055 0.00041 -0.00014 2.73963 R10 2.49367 -0.00000 0.00003 0.00002 0.00004 2.49371 R11 2.56894 0.00006 -0.00016 0.00012 -0.00005 2.56889 R12 2.49596 0.00001 -0.00062 0.00052 -0.00010 2.49586 R13 2.45973 0.00003 -0.00000 0.00004 0.00004 2.45977 R14 2.61014 0.00004 -0.00022 0.00020 -0.00002 2.61012 R15 2.18811 0.00011 -0.00014 0.00012 -0.00002 2.18809 R16 2.04232 0.00001 -0.00014 0.00017 0.00003 2.04235 R17 2.04377 -0.00000 0.00000 0.00001 0.00001 2.04378 R18 2.92896 0.00015 -0.00049 0.00073 0.00025 2.92920 R19 2.06217 -0.00004 0.00028 -0.00024 0.00004 2.06220 R20 2.06251 -0.00003 0.00018 -0.00014 0.00004 2.06254 R21 2.94701 0.00008 -0.00008 0.00031 0.00024 2.94724 R22 2.87973 0.00010 -0.00030 0.00054 0.00024 2.87997 R23 2.90017 0.00001 0.00006 -0.00003 0.00004 2.90021 R24 2.84748 0.00002 -0.00023 0.00033 0.00010 2.84758 R25 2.06572 -0.00008 0.00015 -0.00024 -0.00009 2.06563 R26 2.06363 0.00001 0.00000 0.00002 0.00002 2.06365 R27 2.06376 -0.00006 0.00015 -0.00022 -0.00007 2.06369 R28 2.06406 0.00003 -0.00009 0.00015 0.00006 2.06412 R29 2.58315 0.00003 -0.00000 0.00002 0.00002 2.58316 R30 2.04064 0.00003 -0.00011 0.00014 0.00003 2.04067 R31 2.78584 -0.00001 0.00002 -0.00008 -0.00005 2.78578 R32 2.71798 -0.00010 0.00029 -0.00037 -0.00008 2.71789 R33 2.64734 0.00014 -0.00035 0.00044 0.00009 2.64743 R34 2.64620 0.00017 -0.00045 0.00058 0.00013 2.64633 R35 2.61913 -0.00008 0.00010 -0.00026 -0.00016 2.61898 R36 2.04978 -0.00001 0.00006 -0.00004 0.00002 2.04979 R37 2.64531 0.00019 -0.00039 0.00059 0.00020 2.64551 R38 2.04845 0.00002 -0.00002 0.00007 0.00005 2.04850 R39 2.64373 0.00009 -0.00026 0.00031 0.00006 2.64378 R40 2.62111 -0.00009 0.00016 -0.00030 -0.00014 2.62098 R41 2.04866 0.00003 -0.00006 0.00014 0.00007 2.04873 R42 2.04816 -0.00001 0.00002 -0.00002 0.00000 2.04817 R43 2.63487 0.00001 -0.00019 0.00013 -0.00006 2.63480 R44 2.63597 0.00002 0.00006 -0.00000 0.00005 2.63602 R45 2.61974 0.00006 -0.00003 0.00019 0.00017 2.61990 R46 2.04519 0.00001 0.00001 -0.00002 -0.00001 2.04518 R47 2.61798 0.00006 -0.00013 0.00018 0.00005 2.61803 R48 2.62931 -0.00004 0.00013 -0.00012 0.00001 2.62932 R49 2.04707 0.00002 -0.00006 0.00007 0.00001 2.04708 R50 2.61685 -0.00001 -0.00009 -0.00000 -0.00009 2.61675 R51 2.04770 -0.00000 0.00002 -0.00001 0.00002 2.04772 A1 1.56237 0.00004 -0.00016 0.00034 0.00018 1.56255 A2 1.86791 -0.00009 0.00112 -0.00138 -0.00026 1.86765 A3 1.91405 -0.00003 0.00051 -0.00082 -0.00030 1.91375 A4 2.11172 -0.00001 -0.00002 0.00048 0.00046 2.11218 A5 2.25526 0.00004 -0.00041 0.00036 -0.00005 2.25521 A6 1.79069 0.00007 -0.00119 0.00171 0.00052 1.79121 A7 1.78705 0.00005 -0.00085 0.00130 0.00045 1.78750 A8 1.95471 -0.00008 0.00033 -0.00033 0.00000 1.95471 A9 2.00637 -0.00006 0.00133 -0.00190 -0.00057 2.00580 A10 2.12425 0.00002 -0.00070 0.00093 0.00023 2.12447 A11 2.15254 0.00004 -0.00062 0.00097 0.00035 2.15289 A12 1.92659 -0.00002 0.00021 -0.00030 -0.00009 1.92650 A13 2.14342 -0.00002 0.00033 -0.00036 -0.00002 2.14339 A14 2.21314 0.00004 -0.00053 0.00065 0.00012 2.21326 A15 1.94502 -0.00001 0.00041 -0.00024 0.00017 1.94518 A16 1.90151 0.00004 -0.00039 0.00072 0.00034 1.90184 A17 1.85993 0.00002 -0.00026 0.00035 0.00009 1.86002 A18 1.93214 0.00002 -0.00025 0.00021 -0.00004 1.93210 A19 1.91884 -0.00003 -0.00009 -0.00027 -0.00036 1.91848 A20 1.90466 -0.00003 0.00058 -0.00078 -0.00019 1.90446 A21 1.91305 -0.00001 -0.00012 0.00013 0.00001 1.91306 A22 1.93171 -0.00003 0.00065 -0.00043 0.00022 1.93193 A23 1.86710 0.00001 -0.00039 0.00026 -0.00013 1.86698 A24 1.91900 0.00002 0.00010 0.00007 0.00018 1.91917 A25 1.90630 0.00001 -0.00008 0.00020 0.00012 1.90642 A26 1.92588 -0.00001 -0.00019 -0.00022 -0.00040 1.92548 A27 1.93879 -0.00005 0.00020 -0.00058 -0.00038 1.93841 A28 1.92881 -0.00010 0.00041 -0.00025 0.00015 1.92896 A29 1.88653 0.00007 -0.00034 0.00021 -0.00013 1.88640 A30 1.90956 0.00013 -0.00065 0.00087 0.00021 1.90977 A31 1.90980 -0.00004 0.00034 -0.00036 -0.00002 1.90978 A32 1.88950 -0.00001 0.00006 0.00012 0.00017 1.88967 A33 1.91746 -0.00001 -0.00021 -0.00012 -0.00033 1.91713 A34 1.92436 -0.00001 0.00032 -0.00017 0.00015 1.92452 A35 1.92884 0.00001 0.00003 0.00013 0.00016 1.92900 A36 1.89987 0.00001 -0.00005 0.00005 -0.00001 1.89986 A37 1.89913 0.00000 -0.00023 0.00013 -0.00010 1.89902 A38 1.89362 0.00000 0.00015 -0.00001 0.00014 1.89376 A39 1.98772 0.00001 0.00002 -0.00013 -0.00011 1.98761 A40 2.13542 0.00012 0.00045 0.00034 0.00078 2.13620 A41 2.15974 -0.00013 -0.00047 -0.00014 -0.00062 2.15912 A42 1.92621 -0.00006 0.00025 -0.00049 -0.00024 1.92597 A43 2.10942 0.00002 -0.00012 0.00024 0.00011 2.10953 A44 2.24730 0.00003 -0.00012 0.00027 0.00015 2.24745 A45 1.99368 0.00009 -0.00043 0.00059 0.00015 1.99384 A46 2.08506 -0.00005 0.00018 -0.00030 -0.00012 2.08495 A47 2.20437 -0.00004 0.00025 -0.00030 -0.00005 2.20432 A48 2.11053 -0.00001 0.00011 -0.00015 -0.00004 2.11049 A49 2.09105 -0.00005 0.00016 -0.00024 -0.00008 2.09097 A50 2.08161 0.00006 -0.00027 0.00039 0.00012 2.08173 A51 2.10532 -0.00005 0.00019 -0.00028 -0.00009 2.10523 A52 2.09798 0.00005 -0.00031 0.00038 0.00007 2.09805 A53 2.07973 0.00000 0.00011 -0.00009 0.00002 2.07975 A54 2.08645 -0.00003 0.00024 -0.00023 0.00001 2.08646 A55 2.10281 -0.00002 0.00026 -0.00026 -0.00000 2.10281 A56 2.09389 0.00006 -0.00050 0.00049 -0.00001 2.09388 A57 2.09030 0.00001 0.00023 -0.00011 0.00011 2.09041 A58 2.09144 -0.00010 0.00034 -0.00047 -0.00013 2.09131 A59 2.10143 0.00009 -0.00057 0.00058 0.00002 2.10145 A60 2.08675 -0.00006 0.00042 -0.00041 0.00001 2.08676 A61 2.09352 0.00006 -0.00051 0.00050 -0.00001 2.09351 A62 2.10291 0.00000 0.00009 -0.00009 -0.00000 2.10291 A63 2.10476 -0.00001 -0.00001 -0.00005 -0.00007 2.10469 A64 2.08371 0.00003 -0.00023 0.00033 0.00009 2.08380 A65 2.09469 -0.00003 0.00025 -0.00027 -0.00003 2.09467 A66 2.10643 0.00000 -0.00041 0.00036 -0.00005 2.10638 A67 2.12961 0.00003 0.00016 -0.00008 0.00008 2.12969 A68 2.04672 -0.00003 0.00023 -0.00024 -0.00002 2.04670 A69 2.08779 0.00003 -0.00009 0.00017 0.00008 2.08787 A70 2.09516 -0.00003 -0.00008 -0.00016 -0.00024 2.09492 A71 2.10023 0.00000 0.00017 -0.00001 0.00016 2.10039 A72 2.06778 0.00002 0.00008 0.00006 0.00014 2.06792 A73 2.07365 0.00003 -0.00011 0.00015 0.00004 2.07369 A74 2.14176 -0.00005 0.00003 -0.00021 -0.00018 2.14158 A75 2.06211 0.00003 -0.00002 0.00014 0.00011 2.06222 A76 2.09791 -0.00002 -0.00006 -0.00012 -0.00018 2.09773 A77 2.12317 -0.00001 0.00009 -0.00002 0.00007 2.12324 A78 2.07899 -0.00001 0.00008 -0.00010 -0.00003 2.07896 A79 2.12362 0.00000 0.00009 0.00002 0.00011 2.12372 A80 2.08058 0.00001 -0.00016 0.00008 -0.00008 2.08050 A81 2.07856 -0.00001 0.00024 -0.00020 0.00004 2.07860 A82 2.05556 -0.00003 -0.00002 -0.00006 -0.00008 2.05548 A83 2.14901 0.00004 -0.00022 0.00025 0.00003 2.14904 A84 3.14427 -0.00024 0.00091 -0.01076 -0.00985 3.13441 A85 3.14437 -0.00017 -0.00062 -0.00564 -0.00626 3.13812 D1 0.00174 -0.00008 -0.00054 -0.00170 -0.00224 -0.00050 D2 3.11751 -0.00003 -0.00119 0.00123 0.00004 3.11756 D3 0.00543 0.00009 0.00049 0.00183 0.00231 0.00774 D4 -3.11378 0.00003 0.00034 0.00084 0.00118 -3.11260 D5 1.23014 0.00002 0.00385 -0.00013 0.00372 1.23387 D6 -0.88941 0.00002 0.00338 -0.00003 0.00336 -0.88606 D7 -2.98818 0.00004 0.00347 0.00033 0.00380 -2.98437 D8 0.00590 0.00003 0.00019 0.00013 0.00032 0.00621 D9 3.08321 0.00004 0.00139 0.00054 0.00194 3.08515 D10 -0.00728 -0.00002 -0.00018 0.00004 -0.00014 -0.00742 D11 -3.13995 -0.00001 -0.00092 0.00026 -0.00067 -3.14062 D12 -3.07775 -0.00002 -0.00155 -0.00040 -0.00195 -3.07969 D13 0.07277 -0.00001 -0.00229 -0.00019 -0.00248 0.07029 D14 -1.57004 0.00002 0.00017 -0.00076 -0.00059 -1.57063 D15 2.57618 -0.00002 0.00048 -0.00136 -0.00088 2.57530 D16 0.52333 -0.00001 0.00013 -0.00101 -0.00087 0.52246 D17 1.49341 0.00003 0.00169 -0.00032 0.00137 1.49478 D18 -0.64356 -0.00001 0.00200 -0.00091 0.00109 -0.64248 D19 -2.69641 -0.00001 0.00165 -0.00056 0.00109 -2.69532 D20 -0.00281 -0.00003 -0.00015 -0.00027 -0.00041 -0.00322 D21 3.13157 -0.00000 0.00013 -0.00018 -0.00005 3.13152 D22 -0.00136 0.00002 0.00005 0.00029 0.00033 -0.00103 D23 -3.13561 -0.00001 -0.00023 0.00020 -0.00003 -3.13564 D24 0.00511 -0.00000 0.00008 -0.00018 -0.00011 0.00500 D25 3.13733 -0.00001 0.00086 -0.00041 0.00045 3.13778 D26 -0.00840 0.00006 0.00042 0.00107 0.00150 -0.00691 D27 -3.12376 -0.00000 0.00107 -0.00192 -0.00084 -3.12460 D28 0.01289 0.00001 -0.00004 0.00040 0.00036 0.01325 D29 -3.14089 -0.00001 -0.00012 -0.00040 -0.00053 -3.14142 D30 0.94821 -0.00001 -0.00357 0.00163 -0.00194 0.94626 D31 3.07540 -0.00004 -0.00278 0.00122 -0.00156 3.07384 D32 -1.09216 -0.00003 -0.00299 0.00112 -0.00187 -1.09403 D33 3.06745 0.00004 -0.00396 0.00252 -0.00143 3.06602 D34 -1.08854 0.00002 -0.00316 0.00212 -0.00104 -1.08958 D35 1.02709 0.00002 -0.00337 0.00202 -0.00135 1.02573 D36 -1.11001 -0.00000 -0.00344 0.00151 -0.00193 -1.11194 D37 1.01719 -0.00003 -0.00265 0.00110 -0.00155 1.01564 D38 3.13282 -0.00002 -0.00286 0.00101 -0.00186 3.13096 D39 -1.01306 -0.00003 0.00186 -0.00099 0.00088 -1.01218 D40 1.10989 0.00002 0.00144 -0.00045 0.00099 1.11088 D41 -3.10849 0.00000 0.00154 -0.00033 0.00121 -3.10728 D42 -3.12911 -0.00002 0.00153 -0.00092 0.00061 -3.12850 D43 -1.00616 0.00004 0.00111 -0.00038 0.00072 -1.00543 D44 1.05865 0.00001 0.00120 -0.00026 0.00094 1.05959 D45 1.05022 -0.00004 0.00168 -0.00107 0.00060 1.05083 D46 -3.11001 0.00001 0.00126 -0.00054 0.00072 -3.10929 D47 -1.04520 -0.00001 0.00135 -0.00041 0.00094 -1.04426 D48 -0.02284 0.00000 0.00269 -0.00023 0.00245 -0.02039 D49 -3.13214 -0.00000 0.00379 -0.00154 0.00225 -3.12989 D50 2.04642 0.00001 0.00228 0.00018 0.00246 2.04888 D51 -1.06288 0.00000 0.00338 -0.00113 0.00225 -1.06063 D52 -2.12533 0.00003 0.00224 0.00026 0.00250 -2.12283 D53 1.04856 0.00003 0.00334 -0.00105 0.00229 1.05085 D54 1.01148 -0.00003 -0.00174 0.00093 -0.00082 1.01066 D55 3.10541 -0.00003 -0.00174 0.00080 -0.00094 3.10447 D56 -1.08435 -0.00003 -0.00133 0.00076 -0.00057 -1.08492 D57 -1.12268 0.00005 -0.00194 0.00104 -0.00090 -1.12358 D58 0.97125 0.00004 -0.00194 0.00091 -0.00103 0.97022 D59 3.06467 0.00004 -0.00153 0.00087 -0.00066 3.06402 D60 3.09303 -0.00000 -0.00182 0.00060 -0.00122 3.09181 D61 -1.09623 -0.00001 -0.00182 0.00047 -0.00135 -1.09758 D62 0.99720 -0.00001 -0.00142 0.00044 -0.00098 0.99622 D63 2.37503 -0.00003 -0.00262 -0.00514 -0.00776 2.36727 D64 -0.79496 0.00003 -0.00333 -0.00191 -0.00524 -0.80020 D65 -1.76804 -0.00008 -0.00255 -0.00545 -0.00799 -1.77603 D66 1.34516 -0.00002 -0.00325 -0.00222 -0.00547 1.33968 D67 0.31203 -0.00005 -0.00247 -0.00532 -0.00779 0.30424 D68 -2.85796 0.00001 -0.00318 -0.00209 -0.00527 -2.86323 D69 -0.01135 -0.00008 -0.00036 -0.00166 -0.00202 -0.01337 D70 -3.13978 -0.00005 -0.00027 -0.00080 -0.00106 -3.14084 D71 3.10560 -0.00002 -0.00020 -0.00058 -0.00078 3.10483 D72 -0.02282 0.00001 -0.00010 0.00029 0.00018 -0.02264 D73 2.85467 0.00002 0.00071 0.00106 0.00177 2.85644 D74 -0.28801 0.00002 0.00069 0.00098 0.00167 -0.28634 D75 -0.30071 -0.00000 0.00061 0.00016 0.00077 -0.29994 D76 2.83979 -0.00000 0.00059 0.00008 0.00066 2.84046 D77 3.12905 -0.00000 0.00006 -0.00019 -0.00013 3.12891 D78 -0.03133 0.00000 -0.00034 0.00026 -0.00008 -0.03141 D79 -0.01146 -0.00000 0.00007 -0.00011 -0.00003 -0.01149 D80 3.11135 0.00001 -0.00032 0.00034 0.00002 3.11137 D81 -3.13240 0.00000 0.00002 0.00006 0.00007 -3.13232 D82 0.00122 -0.00000 0.00015 -0.00007 0.00008 0.00130 D83 0.00812 -0.00000 -0.00000 -0.00003 -0.00003 0.00810 D84 -3.14145 -0.00000 0.00013 -0.00015 -0.00002 -3.14146 D85 0.00695 -0.00000 -0.00012 0.00010 -0.00002 0.00692 D86 3.13906 0.00001 -0.00021 0.00036 0.00015 3.13921 D87 -3.11606 -0.00001 0.00027 -0.00035 -0.00008 -3.11614 D88 0.01606 -0.00000 0.00018 -0.00009 0.00009 0.01615 D89 3.13844 0.00001 0.00005 0.00037 0.00042 3.13886 D90 0.00098 0.00000 0.00010 0.00004 0.00014 0.00112 D91 0.00627 0.00001 0.00013 0.00012 0.00025 0.00653 D92 -3.13119 -0.00000 0.00019 -0.00021 -0.00003 -3.13122 D93 3.14147 -0.00001 0.00003 -0.00051 -0.00048 3.14099 D94 0.00336 -0.00001 -0.00016 -0.00019 -0.00035 0.00301 D95 -0.00426 -0.00000 -0.00003 -0.00017 -0.00020 -0.00446 D96 3.14082 0.00000 -0.00021 0.00014 -0.00007 3.14076 D97 -0.00035 0.00000 -0.00002 0.00016 0.00014 -0.00021 D98 -3.13392 0.00000 -0.00015 0.00029 0.00013 -3.13379 D99 3.13773 -0.00000 0.00016 -0.00015 0.00001 3.13774 D100 0.00417 -0.00000 0.00003 -0.00003 0.00000 0.00417 D101 -3.11071 0.00000 0.00017 -0.00029 -0.00012 -3.11084 D102 0.02629 0.00001 -0.00002 -0.00022 -0.00024 0.02605 D103 0.00008 0.00001 -0.00088 0.00095 0.00007 0.00015 D104 3.13708 0.00001 -0.00107 0.00102 -0.00004 3.13704 D105 -0.02038 0.00002 0.00008 0.00079 0.00087 -0.01951 D106 3.10946 -0.00001 -0.00002 -0.00007 -0.00010 3.10936 D107 -3.13074 0.00002 0.00116 -0.00048 0.00067 -3.13006 D108 -0.00090 -0.00002 0.00105 -0.00134 -0.00029 -0.00119 D109 3.14039 -0.00000 0.00040 -0.00045 -0.00004 3.14035 D110 0.00080 0.00000 0.00015 0.00007 0.00023 0.00103 D111 0.00340 -0.00001 0.00060 -0.00052 0.00007 0.00348 D112 -3.13619 0.00000 0.00034 0.00000 0.00034 -3.13584 D113 -3.14045 -0.00000 0.00021 -0.00024 -0.00004 -3.14049 D114 0.00042 0.00000 -0.00023 0.00027 0.00005 0.00047 D115 -0.00087 -0.00001 0.00046 -0.00077 -0.00031 -0.00118 D116 3.14000 -0.00001 0.00003 -0.00025 -0.00022 3.13978 D117 0.00006 0.00000 -0.00031 0.00040 0.00009 0.00014 D118 3.14049 -0.00000 -0.00042 0.00041 -0.00001 3.14048 D119 -3.14081 -0.00000 0.00013 -0.00013 0.00000 -3.14080 D120 -0.00037 -0.00001 0.00002 -0.00012 -0.00010 -0.00047 D121 3.13082 -0.00002 -0.00056 -0.00018 -0.00074 3.13008 D122 0.00084 0.00001 -0.00046 0.00067 0.00021 0.00105 D123 -0.00964 -0.00002 -0.00045 -0.00019 -0.00065 -0.01029 D124 -3.13963 0.00001 -0.00035 0.00066 0.00031 -3.13932 Item Value Threshold Converged? Maximum Force 0.000239 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.018923 0.000006 NO RMS Displacement 0.004638 0.000004 NO Predicted change in Energy=-4.010667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969597 7.926112 6.658223 2 9 0 -2.008293 10.811136 2.893919 3 9 0 2.344959 9.525257 -0.060751 4 8 0 1.104776 8.406347 4.438866 5 7 0 1.140248 11.165187 5.058826 6 7 0 2.188918 10.891397 5.860668 7 7 0 2.711170 12.547187 4.416067 8 7 0 -0.483398 7.359910 6.491679 9 7 0 3.715712 4.249367 12.051311 10 6 0 3.103856 11.744440 5.440449 11 6 0 1.470284 12.148489 4.202461 12 6 0 -0.083089 10.391305 5.138360 13 6 0 -0.045620 9.171871 4.182176 14 6 0 -1.332928 8.310931 4.366616 15 6 0 -1.313412 7.084865 3.443707 16 6 0 -1.465355 7.858644 5.797899 17 6 0 -2.200382 7.234914 8.028846 18 6 0 -0.878170 7.007017 7.767369 19 6 0 2.943132 4.713625 11.324478 20 6 0 0.107212 6.424045 8.695997 21 6 0 -0.146247 6.368150 10.072705 22 6 0 0.778082 5.805158 10.938373 23 6 0 1.978974 5.295890 10.430095 24 6 0 2.248570 5.354152 9.058523 25 6 0 1.314657 5.916156 8.200840 26 6 0 0.059876 9.664811 2.743946 27 6 0 1.171984 9.350669 1.963854 28 6 0 1.262380 9.841145 0.670274 29 6 0 0.285278 10.643633 0.104042 30 6 0 -0.829035 10.963269 0.873503 31 6 0 -0.919367 10.472138 2.165052 32 1 0 4.084786 11.793618 5.891457 33 1 0 0.783352 12.536214 3.462539 34 1 0 0.972179 7.973006 5.301704 35 1 0 -2.196468 8.935363 4.123259 36 1 0 -2.758654 7.020279 8.927953 37 1 0 -1.064090 6.782336 10.475941 38 1 0 0.580616 5.765077 12.003502 39 1 0 3.181283 4.958228 8.672961 40 1 0 1.512787 5.958523 7.136104 41 1 0 1.960789 8.730844 2.369929 42 1 0 0.398431 11.005978 -0.910537 43 1 0 -1.626714 11.587296 0.488150 44 1 0 -0.928875 11.039711 4.903646 45 1 0 -0.169537 10.051021 6.171801 46 1 0 -0.425651 6.482189 3.646694 47 1 0 -2.201734 6.471884 3.610212 48 1 0 -1.297036 7.394223 2.396272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.839158 0.000000 3 F 8.714722 5.416121 0.000000 4 O 4.664406 4.226235 4.799643 0.000000 5 N 5.471792 3.837380 5.509153 2.827862 0.000000 6 N 6.003273 5.140489 6.078972 3.061431 1.348192 7 N 7.658506 5.253965 5.413693 4.441573 2.188803 8 N 2.555290 5.213458 7.458061 2.798458 4.378291 9 N 9.343297 12.636410 13.282169 9.057968 10.166436 10 C 7.276636 5.787050 5.980293 4.017755 2.082529 11 C 6.600892 3.949847 5.081475 3.767374 1.345052 12 C 4.088898 2.986668 5.803121 2.416686 1.449749 13 C 4.028941 2.863368 4.882845 1.405464 2.479538 14 C 2.842223 2.979258 5.882434 2.440640 3.839601 15 C 3.712648 3.830173 5.623203 2.929896 5.027731 16 C 1.734201 4.176732 7.184697 2.958466 4.274181 17 C 1.716990 6.260489 9.557582 5.018394 5.952132 18 C 2.539490 6.284824 8.832302 4.119360 5.357294 19 C 8.188674 11.522612 12.374694 8.026669 9.172320 20 C 3.984405 7.575357 9.555400 4.800815 6.064207 21 C 4.696514 8.645363 10.902310 6.120412 7.057310 22 C 6.071509 9.876079 11.716440 7.008317 7.964305 23 C 6.755253 10.154318 11.317214 6.806907 8.000165 24 C 6.293305 9.268327 10.028388 5.653794 7.141014 25 C 4.977391 7.947718 9.074195 4.516365 6.120049 26 C 5.246174 2.369362 3.620415 2.355483 2.962600 27 C 6.420214 3.621070 2.346354 2.649896 3.587803 28 C 7.578424 4.072196 1.343935 4.035563 4.585563 29 C 7.806178 3.615514 2.349512 4.946486 5.054985 30 C 6.875268 2.344329 3.607624 4.794715 4.629878 31 C 5.556463 1.353487 4.062833 3.678978 3.618876 32 H 8.081452 6.861204 6.603124 4.739629 3.123861 33 H 6.749079 3.330542 4.890609 4.255858 2.134296 34 H 4.168926 4.768189 5.748907 0.974605 3.205816 35 H 2.835905 2.250602 6.203102 3.358225 4.120810 36 H 2.452898 7.165417 10.635722 6.082695 6.881268 37 H 4.417483 8.637696 11.409080 6.617224 7.308463 38 H 6.770974 10.730781 12.759234 8.029618 8.814925 39 H 7.120452 9.725510 9.891153 5.842000 7.466869 40 H 4.918490 7.344520 8.075197 3.665161 5.618115 41 H 6.583750 4.511739 2.585901 2.262423 3.718801 42 H 8.838286 4.506015 2.589139 5.989417 6.017385 43 H 7.299137 2.556512 4.508602 5.760871 5.359602 44 H 4.115530 2.292683 6.136514 3.359517 2.078724 45 H 3.548546 3.834489 6.741204 2.707746 2.048321 46 H 4.198318 4.670247 5.539106 2.583046 5.135818 47 H 3.463345 4.402227 6.593290 3.919416 5.940911 48 H 4.609186 3.525455 4.882867 3.311387 5.220126 6 7 8 9 10 6 N 0.000000 7 N 2.258597 0.000000 8 N 4.473349 6.435936 0.000000 9 N 9.207155 11.320771 7.630040 0.000000 10 C 1.319613 1.359398 5.761734 10.012691 0.000000 11 C 2.201446 1.320753 5.655782 11.359688 2.089121 12 C 2.435947 3.602418 3.343812 9.997158 3.475464 13 C 3.281352 4.364327 2.967939 10.015087 4.256826 14 C 4.614586 5.856880 2.478313 10.051846 5.712019 15 C 5.709440 6.854174 3.170916 10.364505 6.723904 16 C 4.749236 6.429250 1.301655 8.886815 6.008733 17 C 6.110386 8.086764 2.307930 7.752025 7.427689 18 C 5.303861 7.403247 1.381218 6.860068 6.611677 19 C 8.281723 10.447232 6.488442 1.157886 9.169515 20 C 5.685932 7.911465 2.466512 5.385965 6.919905 21 C 6.607118 8.851151 3.731086 4.828959 7.805476 22 C 7.324163 9.577696 4.876645 3.505537 8.420895 23 C 7.227270 9.449124 5.082772 2.596115 8.230779 24 C 6.394600 8.573572 4.251517 3.511386 7.393089 25 C 5.567204 7.761786 2.870306 4.834188 6.692525 26 C 3.968790 4.258337 4.433195 11.371860 4.567472 27 C 4.311979 4.312791 5.215804 11.586657 4.642088 28 C 5.376030 4.842790 6.564528 12.915681 5.456018 29 C 6.068276 5.301134 7.223269 13.978259 6.134607 30 C 5.829668 5.252771 6.683380 13.808497 6.077406 31 C 4.847144 4.749074 5.347498 12.567615 5.341658 32 H 2.099825 2.152083 6.394243 9.746576 1.080764 33 H 3.229871 2.150772 6.129802 12.289734 3.150202 34 H 3.210903 4.973085 1.977532 8.182277 4.334399 35 H 5.106493 6.100485 3.320553 10.943785 6.141607 36 H 6.990870 8.990151 3.350757 7.703943 8.297555 37 H 6.983351 9.176501 4.067571 5.634201 8.206731 38 H 8.160894 10.397377 5.835735 3.482598 9.230016 39 H 6.640502 8.714037 4.894482 3.493042 7.517168 40 H 5.139760 7.228085 2.522682 5.650961 6.235670 41 H 4.111605 4.394796 4.984208 10.811686 4.451569 42 H 7.004869 6.008061 8.298448 14.988850 6.942599 43 H 6.626257 5.930191 7.431038 14.700116 6.850420 44 H 3.264739 3.969905 4.032522 10.898168 4.128888 45 H 2.522964 4.196656 2.728170 9.128142 3.757346 46 H 5.583795 6.871374 2.977863 9.631924 6.585307 47 H 6.623781 7.854638 3.470465 10.545516 7.700578 48 H 6.031927 6.833617 4.175590 11.324201 6.896322 11 12 13 14 15 11 C 0.000000 12 C 2.525186 0.000000 13 C 3.340453 1.550068 0.000000 14 C 4.755186 2.546693 1.559615 0.000000 15 C 5.827946 3.913833 2.551123 1.534725 0.000000 16 C 5.437478 2.959734 2.520074 1.506874 2.482748 17 C 7.228985 4.775002 4.815773 3.914360 4.672551 18 C 6.682704 4.358583 4.270052 3.670438 4.346210 19 C 10.400462 8.925364 8.934265 8.923965 9.265393 20 C 7.403991 5.332181 5.286634 4.937397 5.481004 21 C 8.395549 6.366909 6.524517 6.143457 6.769015 22 C 9.278442 7.444092 7.593382 7.343245 7.885557 23 C 9.273634 7.630060 7.626186 7.538232 7.927789 24 C 8.387495 6.795382 6.604321 6.601792 6.870898 25 C 7.406296 5.599949 5.347869 5.238886 5.559041 26 C 3.207050 2.506282 1.524016 2.530999 3.005280 27 C 3.595572 3.568700 2.536825 3.623384 3.674374 28 C 4.224145 4.698591 3.806868 4.768660 4.682276 29 C 4.523922 5.054080 4.348189 5.121487 5.135563 30 C 4.215872 4.367217 3.843197 4.414821 4.677883 31 C 3.559722 3.089735 2.554000 3.112673 3.641957 32 H 3.132773 4.461482 5.182225 6.618601 7.569966 33 H 1.081522 2.856524 3.538909 4.811342 5.840718 34 H 4.346389 2.643566 1.930424 2.510399 3.076504 35 H 4.876014 2.759813 2.164613 1.093086 2.160074 36 H 8.155533 5.734412 5.874718 4.950179 5.671848 37 H 8.635693 6.517422 6.808718 6.303390 7.043152 38 H 10.119075 8.304978 8.554038 8.274361 8.865623 39 H 8.637866 7.257262 6.952327 7.082608 7.215952 40 H 6.850090 5.117358 4.634645 4.615407 4.784332 41 H 3.908845 3.820835 2.739420 3.874488 3.818721 42 H 5.347612 6.099085 5.431100 6.173267 6.104504 43 H 4.868516 5.043573 4.688279 5.085605 5.394938 44 H 2.734412 1.091272 2.188489 2.810320 4.233214 45 H 3.311598 1.091452 2.178731 2.764071 4.189156 46 H 6.000866 4.198047 2.768674 2.164656 1.092035 47 H 6.786628 4.710176 3.502271 2.170038 1.092056 48 H 5.789941 4.239719 2.813455 2.173453 1.092287 16 17 18 19 20 16 C 0.000000 17 C 2.430314 0.000000 18 C 2.224605 1.366951 0.000000 19 C 7.737505 6.608618 5.702194 0.000000 20 C 3.595833 2.535270 1.474172 4.228107 0.000000 21 C 4.715462 3.024585 2.501687 3.721378 1.400960 22 C 5.972795 4.402363 3.773977 2.455192 2.421020 23 C 6.315722 5.195462 4.263957 1.438248 2.789860 24 C 5.540522 4.938692 3.765042 2.455045 2.421055 25 C 4.156422 3.758218 2.487239 3.722248 1.400376 26 C 3.862020 6.240459 5.760085 10.317604 6.777295 27 C 4.886880 7.254888 6.586093 10.595302 7.417589 28 C 6.137050 8.540008 7.936182 11.942716 8.799046 29 C 6.575780 8.977772 8.561843 12.966394 9.573836 30 C 5.856046 8.184141 7.948568 12.747948 9.092444 31 C 4.508440 6.819436 6.587467 11.488014 7.752043 32 H 6.804178 8.053171 7.145735 8.997078 7.246990 33 H 5.691244 7.606419 7.201683 11.299011 8.074953 34 H 2.490153 4.248203 3.230546 7.126151 3.829971 35 H 2.120912 4.259712 4.328506 9.802862 5.702946 36 H 3.488943 1.079875 2.209832 6.601087 2.936408 37 H 4.817004 2.735738 2.724227 4.588835 2.160676 38 H 6.861379 5.068753 4.649225 2.673595 3.405574 39 H 6.186246 5.878818 4.636463 2.673404 3.405739 40 H 3.777642 4.026635 2.685983 4.597623 2.150725 41 H 4.924446 7.181677 6.337477 9.863417 6.983997 42 H 7.640845 10.044268 9.639888 13.991598 10.647273 43 H 6.490171 8.725504 8.632862 13.621926 9.850605 44 H 3.347639 5.085281 4.946322 9.810142 6.062984 45 H 2.573998 3.937437 3.509125 8.045284 4.427541 46 H 2.757407 4.787433 4.178537 8.568832 5.077675 47 H 2.692830 4.484032 4.395468 9.437745 5.585583 48 H 3.437308 5.706777 5.401302 10.240972 6.526845 21 22 23 24 25 21 C 0.000000 22 C 1.385902 0.000000 23 C 2.407079 1.399944 0.000000 24 C 2.791399 2.428905 1.399031 0.000000 25 C 2.417109 2.791831 2.407410 1.386962 0.000000 26 C 8.038729 9.086329 9.046949 7.952738 6.738292 27 C 8.739944 9.657526 9.421767 8.213739 7.121533 28 C 10.121839 11.043441 10.790132 9.563911 8.492214 29 C 10.855423 11.875876 11.751354 10.583754 9.432221 30 C 10.305661 11.423246 11.460041 10.388859 9.151974 31 C 8.942674 10.081329 10.173734 9.151478 7.885339 32 H 8.051098 8.501018 8.200863 7.407342 6.895754 33 H 9.088645 10.059584 10.119221 9.221926 8.158367 34 H 5.156442 6.042291 5.872051 4.754078 3.571122 35 H 6.796314 8.067955 8.393822 7.545877 6.170111 36 H 2.925816 4.245799 5.260709 5.278761 4.282481 37 H 1.084705 2.135958 3.387013 3.875887 3.403643 38 H 2.149419 1.084019 2.156653 3.409374 3.875806 39 H 3.875515 3.409510 2.155709 1.084143 2.150539 40 H 3.397619 3.875637 3.392166 2.145306 1.083843 41 H 8.327946 9.131083 8.761593 7.498143 6.506879 42 H 11.934727 12.945629 12.795043 11.608113 10.476781 43 H 11.013399 12.182911 12.305488 11.283670 10.014943 44 H 7.011074 8.168976 8.484615 7.725590 6.492745 45 H 5.364805 6.453336 6.735016 6.020049 4.839105 46 H 6.433093 7.421315 7.294110 6.140994 4.908086 47 H 6.782301 7.938877 8.085300 7.123105 5.809277 48 H 7.829736 8.933014 8.926228 7.817851 6.534419 26 27 28 29 30 26 C 0.000000 27 C 1.394279 0.000000 28 C 2.403585 1.386393 0.000000 29 C 2.824534 2.432468 1.385400 0.000000 30 C 2.444323 2.791670 2.382116 1.391377 0.000000 31 C 1.394924 2.381580 2.718921 2.393395 1.384727 32 H 5.535210 5.466121 6.248110 7.018041 7.072127 33 H 3.047088 3.541862 3.910193 3.887087 3.431772 34 H 3.199473 3.616507 5.002429 5.883857 5.638706 35 H 2.743299 4.022683 4.970631 5.023083 4.067333 36 H 7.292435 8.329425 9.608083 10.012773 9.173046 37 H 8.328007 9.167987 10.531850 11.149291 10.475795 38 H 10.060739 10.677112 12.063216 12.864085 12.364675 39 H 8.188304 8.266979 9.569120 10.683494 10.628957 40 H 5.927779 6.194753 7.546152 8.538555 8.351753 41 H 2.150733 1.082263 2.146944 3.405927 3.873774 42 H 3.907504 3.405958 2.145275 1.083267 2.165939 43 H 3.410154 3.874650 3.380692 2.166507 1.083604 44 H 2.744500 3.988590 4.915241 4.966613 4.032105 45 H 3.457164 4.471800 5.688693 6.113571 5.416558 46 H 3.343617 3.689521 4.794904 5.511209 5.285205 47 H 4.007503 4.730737 5.656433 5.990154 5.435662 48 H 2.667894 3.179737 3.939175 4.279801 3.908445 31 32 33 34 35 31 C 0.000000 32 H 6.377614 0.000000 33 H 2.973741 4.165400 0.000000 34 H 4.434208 4.963185 4.923520 0.000000 35 H 2.797721 7.123925 4.720382 3.514994 0.000000 36 H 7.812499 8.879063 8.534758 5.289281 5.202757 37 H 9.094309 8.522991 9.257859 5.686547 6.802526 38 H 11.009154 9.272519 10.901259 7.066991 8.936505 39 H 9.464218 7.434759 9.503917 5.033329 8.089350 40 H 7.141390 6.497127 7.569225 2.777664 5.630042 41 H 3.371851 5.127681 4.130496 3.185431 4.516500 42 H 3.388336 7.776678 4.649041 6.936861 6.029929 43 H 2.134459 7.865084 3.944092 6.556496 4.535569 44 H 2.796807 5.165360 2.692217 3.630032 2.577611 45 H 4.098003 4.605921 3.797931 2.525615 3.090253 46 H 4.284707 7.320811 6.176311 2.629738 3.062836 47 H 4.442408 8.546653 6.760817 3.897209 2.516341 48 H 3.109607 7.780425 5.648452 3.731737 2.483259 36 37 38 39 40 36 H 0.000000 37 H 2.307473 0.000000 38 H 4.710122 2.464410 0.000000 39 H 6.292848 4.959969 4.301973 0.000000 40 H 4.752185 4.298078 4.959630 2.479194 0.000000 41 H 8.258744 8.868709 10.173808 7.446506 5.531988 42 H 11.074695 12.232334 13.938171 11.668889 9.563838 43 H 9.662774 11.097754 13.090984 11.578105 9.259311 44 H 5.974862 7.013843 8.972640 8.251398 6.063336 45 H 4.846163 5.478152 7.276042 6.589411 4.528646 46 H 5.798633 6.865588 8.447665 6.371482 4.025884 47 H 5.374874 6.966265 8.870646 7.543173 5.147147 48 H 6.703658 8.106153 9.923636 8.086176 5.694062 41 42 43 44 45 41 H 0.000000 42 H 4.287033 0.000000 43 H 4.956873 2.528926 0.000000 44 H 4.483385 5.963858 4.503714 0.000000 45 H 4.553613 7.168964 6.065261 1.778290 0.000000 46 H 3.518760 6.473958 6.122178 4.754384 4.379306 47 H 4.895691 6.910574 6.020411 4.915098 4.847864 48 H 3.521458 5.182119 4.618601 4.439826 4.752311 46 47 48 46 H 0.000000 47 H 1.776488 0.000000 48 H 1.776140 1.772805 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356928 0.0723253 0.0650399 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7019803175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.009683 0.001561 0.000129 Rot= 1.000000 -0.000012 -0.000106 0.000223 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1011. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1363 734. Error on total polarization charges = 0.01081 SCF Done: E(RM062X) = -1794.88315007 A.U. after 9 cycles NFock= 9 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 -0.000037498 -0.000027369 0.000026455 2 9 0.000023598 -0.000059350 -0.000042647 3 9 0.000063855 -0.000020972 -0.000024540 4 8 0.000013625 -0.000086760 0.000189525 5 7 0.000234956 0.000094540 -0.000028316 6 7 -0.000051190 -0.000102385 0.000111112 7 7 0.000044980 0.000126430 -0.000110753 8 7 0.000174768 -0.000022058 -0.000100508 9 7 0.000210451 -0.000241174 -0.000150139 10 6 -0.000188417 -0.000065172 -0.000015214 11 6 0.000040031 0.000011150 -0.000035882 12 6 -0.000107925 0.000017712 0.000077091 13 6 0.000026101 0.000049706 -0.000046177 14 6 -0.000146711 -0.000052573 -0.000023813 15 6 0.000054084 0.000004082 -0.000023778 16 6 -0.000023363 0.000086098 0.000035785 17 6 -0.000018536 0.000073010 -0.000004750 18 6 -0.000024977 -0.000002418 -0.000070470 19 6 -0.000400795 0.000462317 0.000372811 20 6 -0.000029570 -0.000003319 -0.000031117 21 6 -0.000029641 0.000032429 0.000084738 22 6 -0.000031164 -0.000022894 0.000159726 23 6 0.000187281 -0.000192839 -0.000293465 24 6 0.000037105 -0.000022646 -0.000056312 25 6 0.000083760 -0.000008921 -0.000059648 26 6 -0.000025553 0.000056390 0.000034993 27 6 -0.000012525 0.000020374 -0.000038782 28 6 0.000000265 -0.000002058 0.000021019 29 6 -0.000074614 0.000014769 0.000047730 30 6 -0.000008776 0.000024777 -0.000044029 31 6 -0.000000981 -0.000015265 0.000016109 32 1 -0.000018667 -0.000008291 -0.000001146 33 1 -0.000019152 0.000000222 0.000027441 34 1 0.000023258 -0.000010327 -0.000033910 35 1 -0.000003869 -0.000059861 0.000003942 36 1 -0.000012253 0.000002088 0.000007848 37 1 0.000022073 -0.000024941 0.000009458 38 1 -0.000025609 0.000003897 -0.000004596 39 1 -0.000005398 0.000001703 -0.000029018 40 1 0.000002593 -0.000001253 0.000014471 41 1 0.000005027 -0.000016283 -0.000012536 42 1 -0.000002681 0.000007698 -0.000014494 43 1 0.000013347 0.000000644 -0.000006214 44 1 0.000045435 -0.000043775 0.000090101 45 1 -0.000011281 0.000003213 -0.000026228 46 1 -0.000012229 -0.000025359 -0.000002197 47 1 0.000021773 0.000033271 -0.000000604 48 1 -0.000004989 0.000011744 0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462317 RMS 0.000092426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634388 RMS 0.000062390 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 6.66D-07 DEPred=-4.01D-06 R=-1.66D-01 Trust test=-1.66D-01 RLast= 2.40D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00215 0.00261 0.00328 0.00743 0.00924 Eigenvalues --- 0.01093 0.01104 0.01258 0.01492 0.01532 Eigenvalues --- 0.01706 0.01733 0.01793 0.01852 0.02092 Eigenvalues --- 0.02103 0.02150 0.02151 0.02161 0.02185 Eigenvalues --- 0.02187 0.02206 0.02207 0.02210 0.02215 Eigenvalues --- 0.02216 0.02233 0.02240 0.02249 0.02265 Eigenvalues --- 0.02268 0.02278 0.02377 0.02460 0.02524 Eigenvalues --- 0.02587 0.03155 0.04405 0.04629 0.04964 Eigenvalues --- 0.05380 0.05451 0.05582 0.05660 0.05843 Eigenvalues --- 0.06913 0.07181 0.07819 0.09407 0.12687 Eigenvalues --- 0.15564 0.15955 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16029 0.16079 0.16311 0.17724 Eigenvalues --- 0.18431 0.19284 0.20527 0.22001 0.22234 Eigenvalues --- 0.22393 0.22891 0.23390 0.23510 0.23694 Eigenvalues --- 0.24123 0.24439 0.24593 0.24834 0.24995 Eigenvalues --- 0.24998 0.25027 0.25160 0.25569 0.25831 Eigenvalues --- 0.26708 0.28385 0.29035 0.29300 0.30466 Eigenvalues --- 0.30799 0.32974 0.33452 0.34512 0.34545 Eigenvalues --- 0.34562 0.34647 0.34816 0.34978 0.35309 Eigenvalues --- 0.35392 0.35486 0.35493 0.35533 0.35550 Eigenvalues --- 0.35605 0.35733 0.35791 0.36055 0.36279 Eigenvalues --- 0.38315 0.39228 0.39984 0.41916 0.42550 Eigenvalues --- 0.43032 0.43232 0.44255 0.45793 0.46690 Eigenvalues --- 0.46755 0.46857 0.47010 0.47070 0.47414 Eigenvalues --- 0.47814 0.48090 0.48650 0.50127 0.52620 Eigenvalues --- 0.52905 0.53772 0.54250 0.56139 0.59934 Eigenvalues --- 0.64409 0.65051 1.29959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.49076312D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69099 0.63416 -0.14032 -0.09360 -0.03418 RFO-DIIS coefs: -0.02104 -0.03220 -0.00381 Iteration 1 RMS(Cart)= 0.00241579 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27717 0.00002 -0.00023 0.00018 -0.00005 3.27712 R2 3.24464 -0.00004 0.00014 -0.00018 -0.00004 3.24460 R3 2.55772 -0.00006 0.00014 -0.00014 -0.00001 2.55771 R4 2.53967 0.00007 -0.00016 0.00015 -0.00001 2.53966 R5 2.65594 0.00011 -0.00015 0.00015 -0.00001 2.65593 R6 1.84174 -0.00003 0.00009 -0.00009 -0.00001 1.84173 R7 2.54771 -0.00010 -0.00011 0.00002 -0.00008 2.54763 R8 2.54178 0.00004 0.00007 -0.00002 0.00006 2.54184 R9 2.73963 0.00008 -0.00035 0.00042 0.00007 2.73970 R10 2.49371 -0.00003 0.00003 -0.00003 -0.00000 2.49371 R11 2.56889 0.00010 -0.00013 0.00018 0.00005 2.56894 R12 2.49586 -0.00004 -0.00021 0.00018 -0.00003 2.49583 R13 2.45977 0.00003 -0.00002 0.00006 0.00004 2.45981 R14 2.61012 0.00000 -0.00012 0.00012 -0.00001 2.61012 R15 2.18809 0.00014 -0.00009 0.00013 0.00003 2.18812 R16 2.04235 -0.00002 -0.00004 0.00003 -0.00001 2.04234 R17 2.04378 -0.00001 0.00001 -0.00002 -0.00001 2.04377 R18 2.92920 0.00007 -0.00036 0.00048 0.00012 2.92933 R19 2.06220 -0.00008 0.00014 -0.00021 -0.00007 2.06214 R20 2.06254 -0.00003 0.00013 -0.00014 -0.00001 2.06253 R21 2.94724 0.00000 -0.00019 0.00023 0.00004 2.94729 R22 2.87997 0.00006 -0.00013 0.00025 0.00012 2.88009 R23 2.90021 -0.00001 0.00002 -0.00001 0.00001 2.90022 R24 2.84758 -0.00011 -0.00013 0.00003 -0.00010 2.84748 R25 2.06563 -0.00003 0.00015 -0.00021 -0.00006 2.06558 R26 2.06365 0.00000 0.00000 0.00001 0.00001 2.06366 R27 2.06369 -0.00004 0.00010 -0.00015 -0.00005 2.06363 R28 2.06412 0.00000 -0.00005 0.00007 0.00001 2.06414 R29 2.58316 0.00006 -0.00001 0.00005 0.00004 2.58321 R30 2.04067 0.00001 -0.00006 0.00008 0.00002 2.04069 R31 2.78578 0.00003 -0.00000 0.00001 0.00001 2.78579 R32 2.71789 -0.00008 0.00019 -0.00028 -0.00009 2.71781 R33 2.64743 0.00011 -0.00023 0.00033 0.00010 2.64754 R34 2.64633 0.00009 -0.00029 0.00038 0.00010 2.64643 R35 2.61898 -0.00001 0.00006 -0.00010 -0.00004 2.61893 R36 2.04979 -0.00002 0.00004 -0.00006 -0.00002 2.04978 R37 2.64551 0.00007 -0.00025 0.00036 0.00010 2.64561 R38 2.04850 0.00000 -0.00001 0.00002 0.00001 2.04851 R39 2.64378 0.00008 -0.00016 0.00023 0.00007 2.64385 R40 2.62098 -0.00001 0.00009 -0.00013 -0.00004 2.62094 R41 2.04873 0.00000 -0.00004 0.00006 0.00002 2.04875 R42 2.04817 -0.00001 0.00002 -0.00003 -0.00001 2.04815 R43 2.63480 0.00004 -0.00009 0.00009 0.00001 2.63481 R44 2.63602 -0.00001 0.00002 -0.00001 0.00001 2.63604 R45 2.61990 0.00000 -0.00001 0.00005 0.00004 2.61994 R46 2.04518 0.00001 -0.00002 0.00002 0.00001 2.04519 R47 2.61803 0.00004 -0.00009 0.00013 0.00003 2.61806 R48 2.62932 -0.00004 0.00008 -0.00010 -0.00002 2.62930 R49 2.04708 0.00002 -0.00004 0.00005 0.00002 2.04709 R50 2.61675 0.00003 -0.00005 0.00005 -0.00001 2.61675 R51 2.04772 -0.00001 0.00002 -0.00002 -0.00000 2.04771 A1 1.56255 -0.00005 -0.00007 0.00004 -0.00002 1.56253 A2 1.86765 0.00005 0.00054 -0.00049 0.00005 1.86770 A3 1.91375 0.00011 0.00007 0.00003 0.00010 1.91385 A4 2.11218 -0.00012 0.00024 -0.00024 -0.00001 2.11218 A5 2.25521 0.00001 -0.00025 0.00019 -0.00006 2.25514 A6 1.79121 -0.00014 -0.00024 0.00011 -0.00013 1.79107 A7 1.78750 -0.00012 -0.00015 0.00005 -0.00010 1.78740 A8 1.95471 -0.00011 0.00021 -0.00036 -0.00015 1.95457 A9 2.00580 0.00015 0.00026 -0.00012 0.00014 2.00594 A10 2.12447 -0.00008 -0.00012 0.00001 -0.00011 2.12436 A11 2.15289 -0.00006 -0.00014 0.00011 -0.00002 2.15287 A12 1.92650 -0.00000 0.00006 -0.00008 -0.00001 1.92648 A13 2.14339 -0.00002 0.00016 -0.00019 -0.00003 2.14337 A14 2.21326 0.00002 -0.00021 0.00026 0.00004 2.21330 A15 1.94518 -0.00010 0.00009 -0.00015 -0.00005 1.94513 A16 1.90184 0.00002 -0.00037 0.00050 0.00013 1.90197 A17 1.86002 0.00004 0.00001 0.00003 0.00004 1.86006 A18 1.93210 0.00007 -0.00024 0.00045 0.00021 1.93231 A19 1.91848 0.00001 0.00013 -0.00032 -0.00019 1.91830 A20 1.90446 -0.00004 0.00038 -0.00053 -0.00015 1.90431 A21 1.91306 -0.00005 -0.00007 -0.00014 -0.00021 1.91284 A22 1.93193 -0.00003 0.00037 -0.00046 -0.00009 1.93184 A23 1.86698 0.00006 -0.00004 0.00022 0.00019 1.86717 A24 1.91917 0.00003 -0.00003 0.00003 -0.00000 1.91917 A25 1.90642 0.00003 -0.00005 0.00028 0.00023 1.90665 A26 1.92548 -0.00004 -0.00019 0.00008 -0.00011 1.92537 A27 1.93841 0.00003 0.00014 -0.00021 -0.00008 1.93833 A28 1.92896 -0.00020 0.00034 -0.00084 -0.00050 1.92846 A29 1.88640 0.00007 -0.00034 0.00053 0.00019 1.88659 A30 1.90977 0.00012 -0.00048 0.00068 0.00020 1.90996 A31 1.90978 -0.00006 0.00023 -0.00019 0.00004 1.90983 A32 1.88967 0.00003 0.00012 0.00004 0.00017 1.88984 A33 1.91713 0.00004 -0.00016 0.00019 0.00004 1.91717 A34 1.92452 -0.00003 0.00020 -0.00026 -0.00006 1.92446 A35 1.92900 -0.00002 0.00003 -0.00001 0.00002 1.92901 A36 1.89986 -0.00001 -0.00002 -0.00001 -0.00003 1.89983 A37 1.89902 0.00000 -0.00014 0.00017 0.00003 1.89905 A38 1.89376 0.00001 0.00009 -0.00008 0.00001 1.89377 A39 1.98761 0.00010 -0.00002 0.00013 0.00011 1.98772 A40 2.13620 0.00008 0.00023 0.00012 0.00035 2.13655 A41 2.15912 -0.00017 -0.00024 -0.00020 -0.00044 2.15868 A42 1.92597 0.00002 0.00013 -0.00015 -0.00003 1.92595 A43 2.10953 -0.00002 -0.00007 0.00004 -0.00003 2.10950 A44 2.24745 -0.00000 -0.00008 0.00014 0.00006 2.24751 A45 1.99384 0.00004 -0.00024 0.00032 0.00008 1.99392 A46 2.08495 -0.00002 0.00012 -0.00017 -0.00005 2.08489 A47 2.20432 -0.00002 0.00013 -0.00017 -0.00003 2.20429 A48 2.11049 -0.00000 0.00005 -0.00006 -0.00002 2.11047 A49 2.09097 -0.00002 0.00012 -0.00017 -0.00005 2.09092 A50 2.08173 0.00002 -0.00017 0.00023 0.00007 2.08179 A51 2.10523 -0.00000 0.00013 -0.00015 -0.00003 2.10521 A52 2.09805 0.00002 -0.00019 0.00027 0.00007 2.09812 A53 2.07975 -0.00002 0.00006 -0.00011 -0.00004 2.07971 A54 2.08646 -0.00005 0.00015 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A73 2.07369 0.00003 -0.00009 0.00014 0.00005 2.07374 A74 2.14158 -0.00002 0.00004 -0.00009 -0.00005 2.14153 A75 2.06222 0.00001 -0.00003 0.00007 0.00003 2.06225 A76 2.09773 -0.00000 -0.00002 0.00000 -0.00002 2.09771 A77 2.12324 -0.00001 0.00005 -0.00007 -0.00001 2.12322 A78 2.07896 -0.00001 0.00005 -0.00008 -0.00003 2.07893 A79 2.12372 -0.00001 0.00005 -0.00005 0.00000 2.12372 A80 2.08050 0.00002 -0.00010 0.00013 0.00003 2.08053 A81 2.07860 -0.00003 0.00009 -0.00012 -0.00002 2.07858 A82 2.05548 -0.00001 0.00003 -0.00006 -0.00003 2.05545 A83 2.14904 0.00004 -0.00012 0.00017 0.00005 2.14909 A84 3.13441 0.00063 0.00416 0.00438 0.00854 3.14296 A85 3.13812 0.00025 0.00299 -0.00043 0.00255 3.14067 D1 -0.00050 0.00002 0.00156 -0.00228 -0.00071 -0.00121 D2 3.11756 0.00003 0.00011 0.00038 0.00049 3.11805 D3 0.00774 -0.00003 -0.00156 0.00216 0.00060 0.00834 D4 -3.11260 -0.00001 -0.00058 0.00092 0.00034 -3.11226 D5 1.23387 -0.00001 0.00185 -0.00010 0.00174 1.23561 D6 -0.88606 0.00001 0.00170 0.00025 0.00195 -0.88411 D7 -2.98437 0.00003 0.00174 0.00027 0.00201 -2.98237 D8 0.00621 -0.00000 -0.00042 0.00053 0.00011 0.00632 D9 3.08515 -0.00000 0.00034 0.00025 0.00060 3.08575 D10 -0.00742 0.00000 0.00029 -0.00030 -0.00002 -0.00743 D11 -3.14062 0.00001 -0.00042 0.00041 -0.00001 -3.14062 D12 -3.07969 0.00001 -0.00059 0.00002 -0.00056 -3.08026 D13 0.07029 0.00002 -0.00129 0.00074 -0.00055 0.06974 D14 -1.57063 0.00002 -0.00031 0.00038 0.00007 -1.57056 D15 2.57530 -0.00002 0.00018 -0.00043 -0.00025 2.57505 D16 0.52246 -0.00001 -0.00009 -0.00008 -0.00017 0.52229 D17 1.49478 0.00002 0.00064 0.00003 0.00067 1.49545 D18 -0.64248 -0.00002 0.00113 -0.00078 0.00035 -0.64213 D19 -2.69532 -0.00001 0.00086 -0.00043 0.00044 -2.69488 D20 -0.00322 0.00000 0.00044 -0.00061 -0.00017 -0.00339 D21 3.13152 0.00001 0.00009 -0.00003 0.00006 3.13158 D22 -0.00103 -0.00000 -0.00027 0.00043 0.00016 -0.00086 D23 -3.13564 -0.00000 0.00008 -0.00015 -0.00007 -3.13571 D24 0.00500 -0.00000 -0.00002 -0.00006 -0.00008 0.00492 D25 3.13778 -0.00001 0.00072 -0.00082 -0.00009 3.13769 D26 -0.00691 -0.00001 -0.00111 0.00172 0.00062 -0.00629 D27 -3.12460 -0.00003 0.00036 -0.00098 -0.00062 -3.12522 D28 0.01325 -0.00001 -0.00015 0.00001 -0.00014 0.01311 D29 -3.14142 -0.00000 0.00036 -0.00065 -0.00028 3.14148 D30 0.94626 0.00004 0.00001 0.00027 0.00028 0.94654 D31 3.07384 -0.00001 0.00041 -0.00038 0.00003 3.07387 D32 -1.09403 -0.00002 0.00012 -0.00008 0.00004 -1.09398 D33 3.06602 0.00005 -0.00056 0.00111 0.00055 3.06657 D34 -1.08958 -0.00000 -0.00017 0.00047 0.00030 -1.08928 D35 1.02573 -0.00001 -0.00045 0.00077 0.00032 1.02605 D36 -1.11194 0.00005 -0.00015 0.00053 0.00038 -1.11156 D37 1.01564 -0.00000 0.00025 -0.00012 0.00013 1.01577 D38 3.13096 -0.00001 -0.00004 0.00018 0.00014 3.13110 D39 -1.01218 -0.00006 0.00044 -0.00051 -0.00007 -1.01225 D40 1.11088 -0.00002 0.00015 -0.00037 -0.00022 1.11067 D41 -3.10728 -0.00005 0.00029 -0.00049 -0.00019 -3.10747 D42 -3.12850 0.00001 0.00031 -0.00006 0.00026 -3.12824 D43 -1.00543 0.00005 0.00003 0.00008 0.00011 -1.00532 D44 1.05959 0.00002 0.00017 -0.00003 0.00014 1.05973 D45 1.05083 -0.00002 0.00051 -0.00047 0.00004 1.05087 D46 -3.10929 0.00002 0.00023 -0.00033 -0.00011 -3.10940 D47 -1.04426 -0.00001 0.00037 -0.00045 -0.00008 -1.04434 D48 -0.02039 -0.00002 -0.00035 -0.00050 -0.00085 -0.02124 D49 -3.12989 -0.00004 -0.00009 -0.00128 -0.00137 -3.13126 D50 2.04888 -0.00003 -0.00048 -0.00039 -0.00088 2.04800 D51 -1.06063 -0.00005 -0.00022 -0.00117 -0.00139 -1.06202 D52 -2.12283 0.00000 -0.00067 -0.00013 -0.00080 -2.12362 D53 1.05085 -0.00002 -0.00041 -0.00090 -0.00131 1.04954 D54 1.01066 -0.00006 -0.00117 0.00109 -0.00007 1.01059 D55 3.10447 -0.00006 -0.00117 0.00104 -0.00012 3.10434 D56 -1.08492 -0.00008 -0.00091 0.00077 -0.00014 -1.08506 D57 -1.12358 0.00008 -0.00135 0.00183 0.00048 -1.12310 D58 0.97022 0.00008 -0.00136 0.00178 0.00043 0.97065 D59 3.06402 0.00007 -0.00109 0.00151 0.00041 3.06443 D60 3.09181 0.00001 -0.00136 0.00149 0.00014 3.09194 D61 -1.09758 0.00001 -0.00136 0.00144 0.00008 -1.09749 D62 0.99622 -0.00001 -0.00110 0.00117 0.00007 0.99629 D63 2.36727 -0.00002 -0.00061 -0.00215 -0.00276 2.36451 D64 -0.80020 -0.00001 -0.00220 0.00078 -0.00142 -0.80162 D65 -1.77603 -0.00003 -0.00054 -0.00252 -0.00306 -1.77909 D66 1.33968 -0.00001 -0.00213 0.00041 -0.00172 1.33797 D67 0.30424 -0.00001 -0.00047 -0.00233 -0.00280 0.30144 D68 -2.86323 0.00000 -0.00206 0.00060 -0.00146 -2.86469 D69 -0.01337 0.00003 0.00131 -0.00171 -0.00040 -0.01377 D70 -3.14084 0.00002 0.00076 -0.00100 -0.00024 -3.14108 D71 3.10483 0.00001 0.00023 -0.00035 -0.00012 3.10471 D72 -0.02264 -0.00000 -0.00032 0.00036 0.00004 -0.02260 D73 2.85644 0.00000 -0.00007 0.00075 0.00067 2.85712 D74 -0.28634 0.00000 -0.00007 0.00076 0.00069 -0.28566 D75 -0.29994 0.00001 0.00050 0.00001 0.00051 -0.29943 D76 2.84046 0.00001 0.00050 0.00002 0.00053 2.84098 D77 3.12891 -0.00000 0.00002 -0.00003 -0.00001 3.12890 D78 -0.03141 0.00001 -0.00023 0.00034 0.00011 -0.03130 D79 -0.01149 -0.00000 0.00002 -0.00004 -0.00002 -0.01151 D80 3.11137 0.00000 -0.00024 0.00033 0.00010 3.11147 D81 -3.13232 -0.00000 0.00002 -0.00004 -0.00002 -3.13234 D82 0.00130 -0.00000 0.00008 -0.00010 -0.00002 0.00128 D83 0.00810 0.00000 0.00002 -0.00003 -0.00001 0.00809 D84 -3.14146 0.00000 0.00008 -0.00009 -0.00001 -3.14148 D85 0.00692 0.00001 -0.00003 0.00010 0.00006 0.00699 D86 3.13921 0.00000 -0.00015 0.00021 0.00006 3.13927 D87 -3.11614 -0.00000 0.00022 -0.00028 -0.00006 -3.11619 D88 0.01615 -0.00000 0.00011 -0.00016 -0.00005 0.01609 D89 3.13886 -0.00002 -0.00011 0.00000 -0.00010 3.13876 D90 0.00112 -0.00001 0.00001 -0.00009 -0.00008 0.00104 D91 0.00653 -0.00001 0.00000 -0.00011 -0.00010 0.00642 D92 -3.13122 -0.00000 0.00012 -0.00020 -0.00008 -3.13130 D93 3.14099 0.00002 0.00015 -0.00007 0.00008 3.14106 D94 0.00301 0.00001 0.00001 0.00005 0.00006 0.00307 D95 -0.00446 0.00001 0.00003 0.00002 0.00005 -0.00441 D96 3.14076 0.00000 -0.00011 0.00014 0.00003 3.14079 D97 -0.00021 -0.00000 -0.00005 0.00004 -0.00001 -0.00022 D98 -3.13379 -0.00000 -0.00010 0.00010 -0.00000 -3.13379 D99 3.13774 0.00000 0.00009 -0.00008 0.00001 3.13775 D100 0.00417 0.00000 0.00004 -0.00002 0.00002 0.00418 D101 -3.11084 -0.00000 -0.00010 -0.00007 -0.00018 -3.11101 D102 0.02605 -0.00000 -0.00028 0.00013 -0.00015 0.02590 D103 0.00015 0.00002 -0.00035 0.00067 0.00032 0.00047 D104 3.13704 0.00002 -0.00053 0.00087 0.00034 3.13738 D105 -0.01951 -0.00002 -0.00038 0.00046 0.00008 -0.01943 D106 3.10936 0.00001 0.00026 -0.00011 0.00014 3.10950 D107 -3.13006 -0.00004 -0.00012 -0.00030 -0.00042 -3.13048 D108 -0.00119 -0.00002 0.00051 -0.00087 -0.00036 -0.00155 D109 3.14035 -0.00000 0.00015 -0.00024 -0.00009 3.14026 D110 0.00103 -0.00001 0.00000 -0.00009 -0.00008 0.00095 D111 0.00348 -0.00001 0.00033 -0.00044 -0.00011 0.00337 D112 -3.13584 -0.00001 0.00018 -0.00029 -0.00011 -3.13595 D113 -3.14049 -0.00001 0.00007 -0.00020 -0.00013 -3.14062 D114 0.00047 0.00000 -0.00006 0.00007 0.00001 0.00048 D115 -0.00118 -0.00000 0.00021 -0.00035 -0.00014 -0.00131 D116 3.13978 0.00000 0.00009 -0.00008 0.00001 3.13979 D117 0.00014 0.00000 -0.00007 0.00017 0.00011 0.00025 D118 3.14048 0.00001 0.00002 0.00014 0.00016 3.14064 D119 -3.14080 -0.00000 0.00006 -0.00010 -0.00004 -3.14084 D120 -0.00047 0.00000 0.00015 -0.00014 0.00001 -0.00045 D121 3.13008 0.00003 0.00032 -0.00012 0.00020 3.13028 D122 0.00105 0.00001 -0.00030 0.00045 0.00014 0.00120 D123 -0.01029 0.00002 0.00024 -0.00009 0.00015 -0.01014 D124 -3.13932 -0.00000 -0.00038 0.00048 0.00010 -3.13922 Item Value Threshold Converged? Maximum Force 0.000634 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.018049 0.000006 NO RMS Displacement 0.002416 0.000004 NO Predicted change in Energy=-3.959499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969029 7.930508 6.659782 2 9 0 -2.009619 10.807927 2.891491 3 9 0 2.347736 9.525572 -0.058655 4 8 0 1.104335 8.406773 4.440526 5 7 0 1.139209 11.165770 5.059455 6 7 0 2.187516 10.892247 5.861790 7 7 0 2.709772 12.548646 4.417699 8 7 0 -0.483854 7.360010 6.491341 9 7 0 3.720067 4.243290 12.041760 10 6 0 3.102179 11.745906 5.442226 11 6 0 1.469198 12.149403 4.203403 12 6 0 -0.084101 10.391737 5.138579 13 6 0 -0.045943 9.172060 4.182626 14 6 0 -1.333245 8.310960 4.366561 15 6 0 -1.312785 7.084540 3.444135 16 6 0 -1.465804 7.859456 5.798024 17 6 0 -2.199809 7.238694 8.030066 18 6 0 -0.878128 7.008701 7.767617 19 6 0 2.942644 4.712171 11.323078 20 6 0 0.107152 6.424865 8.695820 21 6 0 -0.145569 6.369666 10.072747 22 6 0 0.778625 5.805861 10.937994 23 6 0 1.978670 5.295137 10.429025 24 6 0 2.247551 5.352653 9.057244 25 6 0 1.313746 5.915461 8.199999 26 6 0 0.060277 9.664406 2.744182 27 6 0 1.173306 9.350958 1.965120 28 6 0 1.264209 9.840710 0.671280 29 6 0 0.286623 10.641745 0.103785 30 6 0 -0.828736 10.960476 0.872084 31 6 0 -0.919535 10.470023 2.163854 32 1 0 4.082846 11.795391 5.893759 33 1 0 0.782422 12.536911 3.463229 34 1 0 0.970427 7.972388 5.302633 35 1 0 -2.196837 8.935003 4.122526 36 1 0 -2.757691 7.025487 8.929767 37 1 0 -1.062713 6.784910 10.476457 38 1 0 0.581708 5.766272 12.003248 39 1 0 3.179574 4.955579 8.671169 40 1 0 1.511277 5.957282 7.135136 41 1 0 1.962434 8.732196 2.372197 42 1 0 0.400167 11.003578 -0.910942 43 1 0 -1.626879 11.583233 0.485642 44 1 0 -0.929942 11.039935 4.903656 45 1 0 -0.170922 10.051458 6.171984 46 1 0 -0.425000 6.482155 3.647913 47 1 0 -2.201021 6.471411 3.610369 48 1 0 -1.295868 7.393485 2.396579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.837358 0.000000 3 F 8.714908 5.416119 0.000000 4 O 4.663071 4.226318 4.800041 0.000000 5 N 5.468601 3.839692 5.508706 2.827783 0.000000 6 N 5.999887 5.142541 6.078252 3.061185 1.348148 7 N 7.655255 5.256621 5.413668 4.442192 2.188804 8 N 2.555375 5.212966 7.457212 2.797123 4.378178 9 N 9.343729 12.635315 13.274255 9.052922 10.165340 10 C 7.273189 5.789346 5.979863 4.018034 2.082384 11 C 6.597783 3.952574 5.081482 3.767842 1.345084 12 C 4.085893 2.988351 5.803044 2.416556 1.449784 13 C 4.027678 2.863410 4.882943 1.405460 2.479576 14 C 2.842428 2.977945 5.882809 2.440584 3.839671 15 C 3.714727 3.828133 5.623841 2.929772 5.027720 16 C 1.734175 4.175781 7.184686 2.957697 4.273557 17 C 1.716970 6.259437 9.557060 5.016630 5.949412 18 C 2.539468 6.284187 8.831273 4.117560 5.355840 19 C 8.188522 11.522795 12.372008 8.024897 9.172475 20 C 3.984382 7.575103 9.553817 4.798943 6.063371 21 C 4.696433 8.645420 10.900533 6.118331 7.055946 22 C 6.071420 9.876294 11.714292 7.006277 7.963408 23 C 6.755154 10.154394 11.314779 6.805061 8.000082 24 C 6.293319 9.268226 10.026111 5.652315 7.141643 25 C 4.977434 7.947405 9.072343 4.514878 6.120395 26 C 5.245477 2.369348 3.620447 2.355692 2.962884 27 C 6.420006 3.621041 2.346367 2.650261 3.587425 28 C 7.578347 4.072197 1.343931 4.035958 4.585574 29 C 7.805843 3.615473 2.349557 4.946825 5.055707 30 C 6.874519 2.344304 3.607659 4.794992 4.631310 31 C 5.555442 1.353484 4.062831 3.679170 3.620359 32 H 8.077936 6.863441 6.602569 4.739846 3.123697 33 H 6.746132 3.333431 4.891016 4.256381 2.134306 34 H 4.166885 4.768078 5.749154 0.974602 3.207072 35 H 2.836011 2.249076 6.203563 3.358257 4.121087 36 H 2.452867 7.164304 10.635203 6.080829 6.878015 37 H 4.417402 8.637882 11.407496 6.615058 7.306457 38 H 6.770840 10.731141 12.756986 8.027462 8.813720 39 H 7.120478 9.725347 9.888712 5.840864 7.468202 40 H 4.918610 7.343977 8.073599 3.664223 5.619185 41 H 6.583724 4.511710 2.585912 2.262790 3.717706 42 H 8.838049 4.505979 2.589193 5.989780 6.018150 43 H 7.298204 2.556501 4.508635 5.761123 5.361463 44 H 4.112225 2.295286 6.136856 3.359512 2.078821 45 H 3.544825 3.835973 6.740998 2.707253 2.048379 46 H 4.200140 4.668565 5.539774 2.582878 5.135704 47 H 3.466659 4.399863 6.593999 3.919205 5.940875 48 H 4.611157 3.523179 4.883628 3.311412 5.220215 6 7 8 9 10 6 N 0.000000 7 N 2.258719 0.000000 8 N 4.473170 6.435929 0.000000 9 N 9.205942 11.319273 7.628502 0.000000 10 C 1.319613 1.359423 5.761628 10.011238 0.000000 11 C 2.201515 1.320735 5.655737 11.358383 2.089047 12 C 2.435936 3.602450 3.343821 9.996449 3.475392 13 C 3.281307 4.364695 2.967399 10.012072 4.256988 14 C 4.614597 5.857182 2.477996 10.049407 5.712171 15 C 5.709272 6.854578 3.169932 10.359607 6.724032 16 C 4.748540 6.428782 1.301677 8.885615 6.008124 17 C 6.107249 8.083859 2.308007 7.753133 7.424483 18 C 5.302101 7.401755 1.381214 6.859970 6.609947 19 C 8.281860 10.447432 6.488267 1.157904 9.169695 20 C 5.684816 7.910540 2.466477 5.385884 6.918781 21 C 6.605239 8.849426 3.731178 4.831318 7.803432 22 C 7.322850 9.576467 4.876674 3.508847 8.419412 23 C 7.227094 9.449018 5.082625 2.596105 8.230605 24 C 6.395437 8.574458 4.251341 3.508038 7.394080 25 C 5.567683 7.762334 2.870122 4.831735 6.693123 26 C 3.968907 4.259029 4.432553 11.367829 4.567850 27 C 4.311408 4.312898 5.215049 11.580714 4.641831 28 C 5.375837 4.843370 6.563742 12.909305 5.456174 29 C 6.068836 5.302620 7.222485 13.972974 6.135591 30 C 5.830918 5.254971 6.682691 13.804850 6.079079 31 C 4.848378 4.751038 5.346882 12.564678 5.343200 32 H 2.099754 2.152087 6.394095 9.744934 1.080758 33 H 3.229908 2.150774 6.129701 12.288414 3.150141 34 H 3.212403 4.974994 1.975593 8.178173 4.336276 35 H 5.106701 6.100849 3.320572 10.942403 6.141853 36 H 6.987087 8.986501 3.350846 7.706262 8.293575 37 H 6.980641 9.173922 4.067796 5.637818 8.203736 38 H 8.159150 10.395663 5.835798 3.488590 9.227991 39 H 6.642350 8.715927 4.894246 3.487172 7.519349 40 H 5.141263 7.229588 2.522432 5.647254 6.237394 41 H 4.110200 4.394074 4.983429 10.804629 4.450455 42 H 7.005492 6.009653 8.297643 14.983181 6.943678 43 H 6.627974 5.932928 7.430380 14.697226 6.852604 44 H 3.264717 3.969872 4.032567 10.898142 4.128735 45 H 2.522969 4.196648 2.728335 9.128465 3.757245 46 H 5.583494 6.871804 2.976437 9.625527 6.585410 47 H 6.623590 7.854964 3.469621 10.540975 7.700645 48 H 6.031831 6.834162 4.174633 11.318695 6.896546 11 12 13 14 15 11 C 0.000000 12 C 2.525209 0.000000 13 C 3.340757 1.550134 0.000000 14 C 4.755413 2.546764 1.559638 0.000000 15 C 5.828272 3.913867 2.551077 1.534729 0.000000 16 C 5.436975 2.959124 2.519612 1.506822 2.482882 17 C 7.226342 4.772693 4.814545 3.914327 4.673472 18 C 6.681346 4.357437 4.269053 3.670176 4.345938 19 C 10.400636 8.925619 8.933550 8.923432 9.263614 20 C 7.403196 5.331661 5.285776 4.937062 5.480108 21 C 8.394166 6.366070 6.523562 6.143269 6.768451 22 C 9.277506 7.443639 7.592510 7.342973 7.884601 23 C 9.273559 7.630149 7.625424 7.537735 7.926179 24 C 8.388171 6.795947 6.603777 6.601226 6.868945 25 C 7.406685 5.600296 5.347287 5.238342 5.557306 26 C 3.207740 2.506591 1.524077 2.530975 3.005152 27 C 3.595659 3.568633 2.536909 3.623716 3.674886 28 C 4.224687 4.698758 3.806986 4.768858 4.682531 29 C 4.525305 5.054611 4.348278 5.121308 5.135149 30 C 4.218026 4.368173 3.843291 4.414276 4.676819 31 C 3.561759 3.090804 2.554078 3.112014 3.640778 32 H 3.132696 4.461388 5.182349 6.618733 7.570046 33 H 1.081518 2.856472 3.539201 4.811519 5.841113 34 H 4.347934 2.644275 1.930450 2.509536 3.074954 35 H 4.876343 2.760089 2.164752 1.093056 2.160086 36 H 8.152277 5.731739 5.873389 4.950186 5.673041 37 H 8.633630 6.516120 6.807688 6.303399 7.043142 38 H 10.117785 8.304330 8.553097 8.274145 8.864837 39 H 8.639295 7.258276 6.951956 7.081933 7.213574 40 H 6.851219 5.118189 4.634334 4.614772 4.782209 41 H 3.908184 3.820373 2.739473 3.875104 3.819801 42 H 5.349044 6.099637 5.431197 6.173082 6.104077 43 H 4.871139 5.044765 4.688369 5.084833 5.393475 44 H 2.734437 1.091237 2.188675 2.810414 4.233428 45 H 3.311597 1.091445 2.178648 2.764033 4.188987 46 H 6.001188 4.197992 2.768608 2.164693 1.092042 47 H 6.786884 4.710174 3.502191 2.169978 1.092028 48 H 5.790420 4.239866 2.813468 2.173474 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430251 0.000000 18 C 2.224510 1.366974 0.000000 19 C 7.737315 6.608484 5.702073 0.000000 20 C 3.595756 2.535274 1.474178 4.227981 0.000000 21 C 4.715480 3.024509 2.501726 3.721247 1.401015 22 C 5.972772 4.402286 3.773982 2.455081 2.421030 23 C 6.315561 5.195392 4.263881 1.438202 2.789779 24 C 5.540359 4.938750 3.765036 2.455072 2.421068 25 C 4.156261 3.758310 2.487255 3.722208 1.400428 26 C 3.861699 6.239603 5.759191 10.316498 6.776343 27 C 4.886782 7.254181 6.585099 10.593408 7.416268 28 C 6.136924 8.539417 7.935231 11.940681 8.797728 29 C 6.575446 8.977140 8.560957 12.964830 9.572740 30 C 5.855516 8.183411 7.947789 12.747074 9.091672 31 C 4.507845 6.818580 6.586701 11.487414 7.751385 32 H 6.803548 8.049785 7.143879 8.997197 7.245704 33 H 5.690727 7.604000 7.200437 11.299130 8.074225 34 H 2.488652 4.245892 3.228312 7.124915 3.828026 35 H 2.120967 4.259852 4.328547 9.802781 5.702996 36 H 3.488881 1.079885 2.209894 6.600999 2.936461 37 H 4.817143 2.735641 2.724328 4.588671 2.160760 38 H 6.861380 5.068632 4.649227 2.673533 3.405588 39 H 6.186033 5.878894 4.636449 2.673575 3.405758 40 H 3.777452 4.026794 2.686032 4.597604 2.150798 41 H 4.924508 7.180968 6.336386 9.861019 6.982410 42 H 7.640522 10.043697 9.639008 13.989897 10.646142 43 H 6.489519 8.724770 8.632157 13.621382 9.850007 44 H 3.347012 5.082956 4.945282 9.810530 6.062585 45 H 2.573216 3.934526 3.507785 8.045871 4.427104 46 H 2.757392 4.788065 4.177863 8.566331 5.076202 47 H 2.693148 4.485805 4.395616 9.436000 5.584947 48 H 3.437417 5.707648 5.400983 10.238985 6.525881 21 22 23 24 25 21 C 0.000000 22 C 1.385880 0.000000 23 C 2.407060 1.399998 0.000000 24 C 2.791520 2.429066 1.399068 0.000000 25 C 2.417248 2.791949 2.407381 1.386943 0.000000 26 C 8.037758 9.085315 9.045859 7.951738 6.737338 27 C 8.738487 9.655877 9.419978 8.212105 7.120119 28 C 10.120435 11.041794 10.788247 9.562113 8.490680 29 C 10.854384 11.874676 11.749886 10.582256 9.430877 30 C 10.305070 11.422619 11.459177 10.387881 9.150998 31 C 8.942178 10.080858 10.173107 9.150777 7.884582 32 H 8.048722 8.499214 8.200579 7.408428 6.896393 33 H 9.087454 10.058785 10.119122 9.222427 8.158609 34 H 5.154431 6.040523 5.870615 4.753015 3.569811 35 H 6.796601 8.068178 8.393772 7.545677 6.169896 36 H 2.925694 4.245703 5.260703 5.278927 4.282676 37 H 1.084694 2.135903 3.386987 3.875999 3.403786 38 H 2.149384 1.084025 2.156768 3.409554 3.875931 39 H 3.875648 3.409697 2.155813 1.084154 2.150509 40 H 3.397758 3.875749 3.392137 2.145267 1.083836 41 H 8.326086 9.128950 8.759345 7.496163 6.505235 42 H 11.933666 12.944372 12.793468 11.606485 10.475343 43 H 11.013090 12.182616 12.304918 11.282893 10.014101 44 H 7.010432 8.168719 8.484836 7.726185 6.493093 45 H 5.363971 6.453029 6.735409 6.021005 4.839789 46 H 6.431892 7.419661 7.291784 6.138335 4.905698 47 H 6.782151 7.938220 8.083780 7.121085 5.807527 48 H 7.829109 8.931956 8.924453 7.815706 6.532559 26 27 28 29 30 26 C 0.000000 27 C 1.394282 0.000000 28 C 2.403634 1.386413 0.000000 29 C 2.824556 2.432469 1.385417 0.000000 30 C 2.444359 2.791675 2.382145 1.391366 0.000000 31 C 1.394930 2.381551 2.718924 2.393363 1.384723 32 H 5.535522 5.465792 6.248182 7.018975 7.073751 33 H 3.047919 3.542233 3.911086 3.888873 3.434387 34 H 3.199527 3.616713 5.002636 5.883968 5.638744 35 H 2.743433 4.023094 4.970940 5.023029 4.066893 36 H 7.291523 8.328678 9.607485 10.012149 9.172310 37 H 8.327105 9.166638 10.530620 11.148462 10.475404 38 H 10.059704 10.675392 12.061524 12.862913 12.364139 39 H 8.187323 8.265323 9.567202 10.681841 10.627844 40 H 5.926943 6.193572 7.544766 8.537206 8.350655 41 H 2.150719 1.082266 2.146961 3.405938 3.873784 42 H 3.907535 3.405969 2.145287 1.083275 2.165927 43 H 3.410189 3.874654 3.380715 2.166496 1.083603 44 H 2.745167 3.988896 4.915836 4.967630 4.033625 45 H 3.457324 4.471617 5.688739 6.113986 5.417377 46 H 3.343493 3.690042 4.795171 5.510848 5.284278 47 H 4.007364 4.731249 5.656698 5.989674 5.434435 48 H 2.667778 3.180358 3.939487 4.279296 3.907138 31 32 33 34 35 31 C 0.000000 32 H 6.379076 0.000000 33 H 2.976081 4.165348 0.000000 34 H 4.434194 4.965071 4.924797 0.000000 35 H 2.797175 7.124149 4.720636 3.514376 0.000000 36 H 7.811609 8.874811 8.531779 5.286926 5.202920 37 H 9.093950 8.519555 9.256101 5.684383 6.803056 38 H 11.008755 9.270064 10.900173 7.065146 8.936831 39 H 9.463453 7.437266 9.505029 5.032743 8.088990 40 H 7.140541 6.499039 7.570050 2.776912 5.629631 41 H 3.371824 5.126472 4.130210 3.185725 4.517114 42 H 3.388312 7.777728 4.650870 6.936990 6.029862 43 H 2.134471 7.867255 3.947183 6.556493 4.534854 44 H 2.798468 5.165178 2.692203 3.630486 2.577969 45 H 4.098869 4.605784 3.797854 2.526060 3.090482 46 H 4.283701 7.320859 6.176735 2.627948 3.062863 47 H 4.441116 8.546673 6.761130 3.895481 2.516269 48 H 3.108195 7.780592 5.649059 3.730466 2.483327 36 37 38 39 40 36 H 0.000000 37 H 2.307179 0.000000 38 H 4.709935 2.464312 0.000000 39 H 6.293053 4.960093 4.302195 0.000000 40 H 4.752457 4.298234 4.959747 2.479117 0.000000 41 H 8.257976 8.866931 10.171542 7.444550 5.530758 42 H 11.074152 12.231518 13.936952 11.667058 9.562377 43 H 9.662041 11.097683 13.090842 11.577160 9.258246 44 H 5.972105 7.012773 8.972225 8.252374 6.064027 45 H 4.842855 5.476688 7.275501 6.590882 4.529871 46 H 5.799538 6.864936 8.446157 6.368398 4.023106 47 H 5.377070 6.966863 8.870244 7.540574 5.144849 48 H 6.704841 8.106118 9.922762 8.083530 5.691807 41 42 43 44 45 41 H 0.000000 42 H 4.287056 0.000000 43 H 4.956881 2.528905 0.000000 44 H 4.483278 5.964902 4.505523 0.000000 45 H 4.553026 7.169415 6.066352 1.778161 0.000000 46 H 3.519940 6.473587 6.120905 4.754495 4.378975 47 H 4.896792 6.910063 6.018661 4.915246 4.847671 48 H 3.522680 5.181602 4.616843 4.440263 4.752263 46 47 48 46 H 0.000000 47 H 1.776451 0.000000 48 H 1.776168 1.772797 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356108 0.0723410 0.0650646 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8046326602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.002327 0.001091 -0.001234 Rot= 1.000000 -0.000038 -0.000039 0.000051 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2265 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3295 1951. Error on total polarization charges = 0.01081 SCF Done: E(RM062X) = -1794.88315349 A.U. after 8 cycles NFock= 8 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 -0.000032945 -0.000084401 -0.000020518 2 9 0.000043358 -0.000029459 -0.000022163 3 9 0.000063001 -0.000019832 -0.000028510 4 8 0.000028590 -0.000057264 0.000084369 5 7 0.000133205 0.000094250 -0.000059282 6 7 -0.000043029 -0.000035945 0.000096314 7 7 0.000045160 0.000100202 -0.000066115 8 7 0.000075297 -0.000075302 -0.000045822 9 7 0.000014437 -0.000070861 0.000100205 10 6 -0.000109038 -0.000077289 -0.000016859 11 6 0.000012226 -0.000020207 -0.000019975 12 6 -0.000076339 -0.000028032 0.000032192 13 6 0.000018573 0.000071444 -0.000062682 14 6 -0.000128185 -0.000060546 -0.000019002 15 6 0.000054987 0.000006139 -0.000008477 16 6 -0.000013910 0.000141107 0.000029357 17 6 0.000010963 0.000106249 0.000007996 18 6 -0.000018465 -0.000038191 -0.000036153 19 6 0.000017722 0.000121574 -0.000175968 20 6 -0.000022134 -0.000007759 -0.000007167 21 6 -0.000039273 0.000027450 0.000035443 22 6 -0.000000826 -0.000014397 0.000062084 23 6 -0.000058949 -0.000024667 0.000045511 24 6 0.000087750 -0.000042377 -0.000013313 25 6 0.000031037 0.000000290 -0.000016818 26 6 -0.000028294 0.000038646 0.000046360 27 6 0.000001591 0.000028290 -0.000033883 28 6 -0.000020890 0.000005695 0.000045066 29 6 -0.000053071 0.000000989 0.000028067 30 6 -0.000003213 0.000017629 -0.000039231 31 6 -0.000001766 0.000003908 0.000042806 32 1 -0.000011479 -0.000001301 -0.000001743 33 1 -0.000021375 -0.000001358 0.000025655 34 1 0.000032520 -0.000008235 0.000000691 35 1 -0.000003579 -0.000061991 0.000011045 36 1 -0.000001059 0.000007613 0.000004767 37 1 0.000012543 -0.000016838 -0.000002112 38 1 -0.000015465 0.000004421 -0.000010196 39 1 -0.000006423 0.000003755 -0.000011274 40 1 0.000000425 -0.000001793 0.000011812 41 1 0.000007912 -0.000014140 -0.000009302 42 1 -0.000002316 0.000007187 -0.000009516 43 1 0.000011785 0.000000154 -0.000004677 44 1 0.000021126 -0.000018268 0.000047971 45 1 0.000000286 0.000010700 -0.000018540 46 1 -0.000014944 -0.000019362 -0.000006405 47 1 0.000006666 0.000021017 -0.000000407 48 1 -0.000004193 0.000011109 0.000008398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175968 RMS 0.000046541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122483 RMS 0.000029012 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.42D-06 DEPred=-3.96D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 3.5676D-01 3.5427D-02 Trust test= 8.65D-01 RLast= 1.18D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00283 0.00314 0.00758 0.00943 Eigenvalues --- 0.01083 0.01104 0.01258 0.01500 0.01587 Eigenvalues --- 0.01729 0.01737 0.01794 0.01910 0.02097 Eigenvalues --- 0.02104 0.02151 0.02157 0.02185 0.02186 Eigenvalues --- 0.02202 0.02206 0.02209 0.02213 0.02216 Eigenvalues --- 0.02232 0.02235 0.02246 0.02254 0.02265 Eigenvalues --- 0.02268 0.02369 0.02457 0.02522 0.02552 Eigenvalues --- 0.02957 0.03856 0.04477 0.04696 0.04989 Eigenvalues --- 0.05441 0.05521 0.05619 0.05661 0.05860 Eigenvalues --- 0.07027 0.07863 0.08417 0.09433 0.12686 Eigenvalues --- 0.15626 0.15965 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16048 0.16078 0.16386 0.17506 Eigenvalues --- 0.18595 0.19247 0.20530 0.22030 0.22211 Eigenvalues --- 0.22522 0.23001 0.23393 0.23524 0.23708 Eigenvalues --- 0.24007 0.24453 0.24629 0.24857 0.24995 Eigenvalues --- 0.25001 0.25012 0.25183 0.25633 0.26062 Eigenvalues --- 0.26332 0.28313 0.29033 0.29384 0.30379 Eigenvalues --- 0.30805 0.33051 0.34079 0.34511 0.34542 Eigenvalues --- 0.34592 0.34640 0.34771 0.34991 0.35354 Eigenvalues --- 0.35411 0.35493 0.35516 0.35544 0.35562 Eigenvalues --- 0.35602 0.35746 0.35800 0.36053 0.36592 Eigenvalues --- 0.38549 0.38873 0.39868 0.41927 0.42546 Eigenvalues --- 0.43058 0.43294 0.45440 0.45791 0.46496 Eigenvalues --- 0.46732 0.46857 0.46997 0.47085 0.47357 Eigenvalues --- 0.47861 0.48166 0.48312 0.50292 0.52673 Eigenvalues --- 0.52840 0.53837 0.54178 0.56377 0.59991 Eigenvalues --- 0.64485 0.65612 1.29830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.56811457D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23305 0.09794 0.14207 -0.35272 -0.19578 RFO-DIIS coefs: 0.03718 0.01888 0.02956 -0.01018 Iteration 1 RMS(Cart)= 0.00485957 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27712 -0.00000 -0.00009 -0.00003 -0.00011 3.27700 R2 3.24460 -0.00002 -0.00000 -0.00003 -0.00003 3.24457 R3 2.55771 -0.00005 0.00009 -0.00008 0.00001 2.55772 R4 2.53966 0.00007 -0.00021 0.00013 -0.00008 2.53958 R5 2.65593 0.00010 -0.00039 0.00032 -0.00007 2.65586 R6 1.84173 0.00000 -0.00004 0.00003 -0.00001 1.84172 R7 2.54763 -0.00006 0.00022 -0.00036 -0.00014 2.54749 R8 2.54184 0.00000 -0.00006 0.00018 0.00012 2.54196 R9 2.73970 0.00005 -0.00007 0.00009 0.00002 2.73972 R10 2.49371 -0.00002 0.00006 -0.00006 -0.00000 2.49370 R11 2.56894 0.00007 -0.00006 0.00015 0.00008 2.56902 R12 2.49583 -0.00000 0.00022 -0.00030 -0.00009 2.49574 R13 2.45981 0.00005 0.00004 0.00005 0.00009 2.45991 R14 2.61012 0.00001 0.00003 -0.00004 -0.00001 2.61010 R15 2.18812 0.00010 -0.00001 0.00006 0.00005 2.18817 R16 2.04234 -0.00001 0.00011 -0.00012 -0.00002 2.04232 R17 2.04377 -0.00001 0.00002 -0.00003 -0.00001 2.04376 R18 2.92933 0.00002 0.00017 -0.00001 0.00016 2.92949 R19 2.06214 -0.00004 -0.00002 -0.00006 -0.00008 2.06206 R20 2.06253 -0.00002 0.00003 -0.00004 -0.00001 2.06252 R21 2.94729 0.00008 0.00017 0.00015 0.00032 2.94761 R22 2.88009 0.00000 0.00028 -0.00013 0.00015 2.88023 R23 2.90022 -0.00002 0.00000 -0.00001 -0.00001 2.90021 R24 2.84748 -0.00005 0.00020 -0.00032 -0.00012 2.84736 R25 2.06558 -0.00003 -0.00005 -0.00007 -0.00012 2.06546 R26 2.06366 -0.00000 0.00002 -0.00001 0.00001 2.06367 R27 2.06363 -0.00002 -0.00007 -0.00001 -0.00008 2.06355 R28 2.06414 -0.00001 0.00006 -0.00005 0.00001 2.06415 R29 2.58321 0.00002 -0.00001 0.00007 0.00006 2.58327 R30 2.04069 0.00000 0.00004 -0.00002 0.00002 2.04071 R31 2.78579 0.00003 -0.00007 0.00010 0.00004 2.78583 R32 2.71781 -0.00005 -0.00008 -0.00006 -0.00014 2.71767 R33 2.64754 0.00005 0.00011 0.00004 0.00014 2.64768 R34 2.64643 0.00005 0.00015 0.00001 0.00015 2.64658 R35 2.61893 0.00002 -0.00015 0.00009 -0.00006 2.61888 R36 2.04978 -0.00002 0.00001 -0.00005 -0.00003 2.04974 R37 2.64561 0.00004 0.00019 -0.00002 0.00017 2.64578 R38 2.04851 -0.00001 0.00005 -0.00003 0.00001 2.04852 R39 2.64385 0.00002 0.00008 -0.00000 0.00008 2.64393 R40 2.62094 0.00001 -0.00013 0.00008 -0.00005 2.62089 R41 2.04875 -0.00000 0.00007 -0.00004 0.00003 2.04878 R42 2.04815 -0.00001 0.00001 -0.00003 -0.00003 2.04813 R43 2.63481 0.00003 -0.00001 0.00001 0.00001 2.63482 R44 2.63604 -0.00003 0.00003 -0.00003 -0.00001 2.63603 R45 2.61994 -0.00001 0.00015 -0.00008 0.00007 2.62001 R46 2.04519 0.00001 -0.00003 0.00005 0.00002 2.04521 R47 2.61806 0.00003 0.00003 0.00004 0.00007 2.61813 R48 2.62930 -0.00003 0.00000 -0.00004 -0.00004 2.62926 R49 2.04709 0.00001 0.00001 0.00002 0.00003 2.04712 R50 2.61675 0.00003 -0.00007 0.00006 -0.00001 2.61673 R51 2.04771 -0.00001 0.00001 -0.00002 -0.00001 2.04771 A1 1.56253 -0.00002 0.00027 -0.00026 0.00000 1.56253 A2 1.86770 0.00006 -0.00055 0.00082 0.00027 1.86797 A3 1.91385 0.00007 -0.00061 0.00075 0.00014 1.91399 A4 2.11218 -0.00008 0.00079 -0.00079 0.00001 2.11218 A5 2.25514 0.00001 -0.00008 -0.00000 -0.00008 2.25506 A6 1.79107 -0.00008 0.00119 -0.00136 -0.00016 1.79091 A7 1.78740 -0.00008 0.00095 -0.00106 -0.00011 1.78730 A8 1.95457 -0.00005 0.00003 -0.00019 -0.00016 1.95441 A9 2.00594 0.00009 -0.00134 0.00151 0.00017 2.00610 A10 2.12436 -0.00005 0.00065 -0.00080 -0.00015 2.12421 A11 2.15287 -0.00004 0.00068 -0.00070 -0.00002 2.15285 A12 1.92648 0.00000 -0.00019 0.00016 -0.00003 1.92645 A13 2.14337 -0.00002 -0.00011 0.00001 -0.00010 2.14326 A14 2.21330 0.00002 0.00030 -0.00017 0.00013 2.21344 A15 1.94513 -0.00009 -0.00008 -0.00013 -0.00021 1.94492 A16 1.90197 0.00002 0.00007 0.00008 0.00015 1.90212 A17 1.86006 0.00003 0.00040 -0.00023 0.00017 1.86023 A18 1.93231 0.00004 -0.00016 0.00041 0.00025 1.93256 A19 1.91830 0.00002 -0.00002 -0.00014 -0.00015 1.91814 A20 1.90431 -0.00003 -0.00019 -0.00002 -0.00021 1.90410 A21 1.91284 -0.00001 0.00011 -0.00033 -0.00022 1.91262 A22 1.93184 -0.00002 0.00023 -0.00017 0.00006 1.93190 A23 1.86717 0.00003 0.00004 0.00014 0.00019 1.86735 A24 1.91917 0.00003 0.00003 0.00006 0.00009 1.91926 A25 1.90665 -0.00004 -0.00006 0.00006 -0.00000 1.90665 A26 1.92537 0.00001 -0.00036 0.00023 -0.00012 1.92525 A27 1.93833 0.00001 -0.00030 0.00015 -0.00015 1.93818 A28 1.92846 -0.00008 0.00046 -0.00100 -0.00054 1.92792 A29 1.88659 0.00004 -0.00030 0.00054 0.00024 1.88683 A30 1.90996 0.00006 0.00014 0.00021 0.00035 1.91032 A31 1.90983 -0.00003 -0.00010 0.00009 -0.00001 1.90981 A32 1.88984 0.00000 0.00011 0.00001 0.00011 1.88995 A33 1.91717 0.00004 -0.00029 0.00037 0.00008 1.91724 A34 1.92446 -0.00003 0.00010 -0.00019 -0.00009 1.92436 A35 1.92901 -0.00002 0.00015 -0.00017 -0.00001 1.92900 A36 1.89983 -0.00001 -0.00000 -0.00004 -0.00004 1.89979 A37 1.89905 0.00000 -0.00006 0.00009 0.00003 1.89908 A38 1.89377 0.00001 0.00010 -0.00007 0.00004 1.89381 A39 1.98772 0.00004 -0.00020 0.00031 0.00011 1.98783 A40 2.13655 0.00001 0.00059 -0.00001 0.00058 2.13714 A41 2.15868 -0.00005 -0.00038 -0.00029 -0.00068 2.15800 A42 1.92595 0.00002 -0.00028 0.00024 -0.00004 1.92590 A43 2.10950 -0.00001 0.00010 -0.00014 -0.00004 2.10946 A44 2.24751 -0.00001 0.00016 -0.00010 0.00006 2.24757 A45 1.99392 0.00001 0.00019 -0.00009 0.00010 1.99402 A46 2.08489 0.00000 -0.00010 0.00004 -0.00006 2.08484 A47 2.20429 -0.00001 -0.00009 0.00005 -0.00004 2.20425 A48 2.11047 0.00001 -0.00009 0.00008 -0.00001 2.11046 A49 2.09092 -0.00001 -0.00005 -0.00003 -0.00007 2.09084 A50 2.08179 0.00000 0.00013 -0.00005 0.00008 2.08188 A51 2.10521 -0.00001 -0.00008 0.00002 -0.00006 2.10515 A52 2.09812 0.00001 0.00009 -0.00000 0.00009 2.09821 A53 2.07971 -0.00000 -0.00001 -0.00001 -0.00003 2.07968 A54 2.08639 -0.00002 -0.00003 -0.00004 -0.00007 2.08633 A55 2.10277 -0.00001 -0.00003 -0.00003 -0.00005 2.10272 A56 2.09398 0.00003 0.00006 0.00006 0.00012 2.09410 A57 2.09025 0.00001 -0.00005 0.00000 -0.00005 2.09020 A58 2.09136 -0.00005 -0.00003 -0.00008 -0.00011 2.09125 A59 2.10157 0.00004 0.00008 0.00008 0.00016 2.10172 A60 2.08669 -0.00004 -0.00002 -0.00008 -0.00011 2.08658 A61 2.09361 0.00003 0.00005 0.00008 0.00013 2.09375 A62 2.10287 0.00000 -0.00003 0.00001 -0.00002 2.10285 A63 2.10467 0.00001 -0.00008 0.00007 -0.00000 2.10466 A64 2.08385 -0.00001 0.00014 -0.00010 0.00004 2.08389 A65 2.09464 -0.00001 -0.00006 0.00002 -0.00004 2.09460 A66 2.10641 0.00003 0.00013 -0.00007 0.00006 2.10648 A67 2.12971 -0.00001 -0.00005 0.00007 0.00001 2.12972 A68 2.04665 -0.00002 -0.00006 -0.00000 -0.00007 2.04659 A69 2.08791 0.00001 0.00007 0.00001 0.00008 2.08799 A70 2.09489 0.00001 -0.00017 0.00009 -0.00009 2.09480 A71 2.10038 -0.00002 0.00011 -0.00009 0.00001 2.10039 A72 2.06792 -0.00001 0.00010 -0.00006 0.00003 2.06795 A73 2.07374 0.00002 0.00002 0.00007 0.00009 2.07382 A74 2.14153 -0.00001 -0.00012 -0.00000 -0.00012 2.14141 A75 2.06225 0.00001 0.00006 0.00002 0.00009 2.06234 A76 2.09771 -0.00000 -0.00011 0.00003 -0.00008 2.09763 A77 2.12322 -0.00001 0.00004 -0.00005 -0.00001 2.12322 A78 2.07893 -0.00001 -0.00002 -0.00004 -0.00006 2.07888 A79 2.12372 -0.00001 0.00007 -0.00004 0.00002 2.12374 A80 2.08053 0.00002 -0.00005 0.00008 0.00004 2.08057 A81 2.07858 -0.00003 -0.00006 -0.00000 -0.00006 2.07852 A82 2.05545 0.00001 -0.00001 -0.00001 -0.00002 2.05543 A83 2.14909 0.00002 0.00007 0.00001 0.00008 2.14917 A84 3.14296 -0.00012 0.00071 -0.00238 -0.00167 3.14129 A85 3.14067 0.00008 0.00046 0.00293 0.00339 3.14406 D1 -0.00121 0.00006 0.00120 -0.00018 0.00103 -0.00018 D2 3.11805 0.00004 0.00138 0.00038 0.00176 3.11981 D3 0.00834 -0.00006 -0.00102 -0.00011 -0.00113 0.00722 D4 -3.11226 -0.00002 -0.00028 0.00006 -0.00022 -3.11248 D5 1.23561 0.00001 0.00313 -0.00016 0.00297 1.23858 D6 -0.88411 -0.00000 0.00288 0.00008 0.00296 -0.88115 D7 -2.98237 -0.00002 0.00315 -0.00019 0.00296 -2.97940 D8 0.00632 -0.00002 -0.00056 0.00023 -0.00033 0.00599 D9 3.08575 -0.00002 0.00092 -0.00026 0.00066 3.08641 D10 -0.00743 0.00001 0.00047 -0.00021 0.00026 -0.00717 D11 -3.14062 0.00001 -0.00023 0.00029 0.00006 -3.14056 D12 -3.08026 0.00001 -0.00121 0.00037 -0.00084 -3.08109 D13 0.06974 0.00002 -0.00191 0.00087 -0.00104 0.06870 D14 -1.57056 -0.00000 -0.00116 0.00056 -0.00060 -1.57116 D15 2.57505 -0.00001 -0.00095 0.00007 -0.00088 2.57417 D16 0.52229 -0.00001 -0.00098 0.00018 -0.00081 0.52149 D17 1.49545 -0.00000 0.00063 -0.00002 0.00061 1.49606 D18 -0.64213 -0.00001 0.00084 -0.00051 0.00033 -0.64179 D19 -2.69488 -0.00001 0.00081 -0.00040 0.00041 -2.69447 D20 -0.00339 0.00002 0.00050 -0.00019 0.00031 -0.00308 D21 3.13158 0.00001 -0.00003 0.00020 0.00017 3.13174 D22 -0.00086 -0.00001 -0.00023 0.00008 -0.00016 -0.00102 D23 -3.13571 0.00000 0.00030 -0.00032 -0.00001 -3.13572 D24 0.00492 0.00000 -0.00015 0.00007 -0.00007 0.00485 D25 3.13769 -0.00000 0.00058 -0.00045 0.00014 3.13783 D26 -0.00629 -0.00004 -0.00103 0.00041 -0.00062 -0.00691 D27 -3.12522 -0.00002 -0.00122 -0.00017 -0.00139 -3.12661 D28 0.01311 -0.00001 0.00021 -0.00050 -0.00028 0.01283 D29 3.14148 0.00000 0.00032 -0.00031 0.00001 3.14149 D30 0.94654 0.00002 0.00212 -0.00011 0.00201 0.94855 D31 3.07387 0.00000 0.00249 -0.00049 0.00200 3.07587 D32 -1.09398 0.00001 0.00204 -0.00013 0.00191 -1.09208 D33 3.06657 0.00001 0.00204 0.00018 0.00223 3.06880 D34 -1.08928 -0.00001 0.00242 -0.00020 0.00222 -1.08706 D35 1.02605 0.00000 0.00196 0.00017 0.00213 1.02818 D36 -1.11156 0.00002 0.00169 0.00034 0.00203 -1.10953 D37 1.01577 0.00000 0.00207 -0.00005 0.00202 1.01779 D38 3.13110 0.00001 0.00161 0.00032 0.00193 3.13303 D39 -1.01225 -0.00003 0.00088 0.00009 0.00097 -1.01128 D40 1.11067 0.00000 0.00116 -0.00022 0.00095 1.11161 D41 -3.10747 -0.00002 0.00137 -0.00045 0.00092 -3.10655 D42 -3.12824 -0.00002 0.00057 0.00057 0.00114 -3.12710 D43 -1.00532 0.00001 0.00086 0.00026 0.00112 -1.00420 D44 1.05973 -0.00001 0.00107 0.00002 0.00109 1.06082 D45 1.05087 0.00000 0.00085 0.00031 0.00116 1.05203 D46 -3.10940 0.00003 0.00114 0.00000 0.00114 -3.10826 D47 -1.04434 0.00001 0.00135 -0.00024 0.00111 -1.04323 D48 -0.02124 0.00001 0.00140 -0.00003 0.00136 -0.01987 D49 -3.13126 0.00001 0.00091 0.00011 0.00102 -3.13024 D50 2.04800 -0.00001 0.00152 -0.00031 0.00121 2.04921 D51 -1.06202 -0.00001 0.00103 -0.00017 0.00086 -1.06116 D52 -2.12362 0.00001 0.00129 -0.00005 0.00124 -2.12238 D53 1.04954 0.00001 0.00080 0.00009 0.00090 1.05043 D54 1.01059 -0.00002 -0.00060 0.00067 0.00007 1.01066 D55 3.10434 -0.00002 -0.00072 0.00073 0.00001 3.10435 D56 -1.08506 -0.00004 -0.00043 0.00042 -0.00001 -1.08508 D57 -1.12310 0.00003 -0.00107 0.00167 0.00060 -1.12250 D58 0.97065 0.00004 -0.00120 0.00174 0.00054 0.97119 D59 3.06443 0.00002 -0.00091 0.00143 0.00052 3.06496 D60 3.09194 0.00001 -0.00122 0.00148 0.00026 3.09221 D61 -1.09749 0.00001 -0.00135 0.00155 0.00020 -1.09729 D62 0.99629 -0.00000 -0.00106 0.00124 0.00018 0.99647 D63 2.36451 -0.00001 -0.00543 -0.00066 -0.00609 2.35843 D64 -0.80162 -0.00002 -0.00523 -0.00003 -0.00526 -0.80688 D65 -1.77909 -0.00001 -0.00541 -0.00098 -0.00639 -1.78547 D66 1.33797 -0.00002 -0.00521 -0.00035 -0.00556 1.33240 D67 0.30144 -0.00001 -0.00539 -0.00074 -0.00613 0.29531 D68 -2.86469 -0.00002 -0.00519 -0.00012 -0.00531 -2.87000 D69 -0.01377 0.00005 0.00069 0.00035 0.00104 -0.01273 D70 -3.14108 0.00004 0.00058 0.00015 0.00073 -3.14035 D71 3.10471 0.00001 -0.00013 0.00017 0.00005 3.10476 D72 -0.02260 -0.00001 -0.00024 -0.00003 -0.00027 -0.02287 D73 2.85712 -0.00000 0.00082 0.00026 0.00108 2.85820 D74 -0.28566 -0.00000 0.00077 0.00036 0.00113 -0.28453 D75 -0.29943 0.00001 0.00094 0.00047 0.00141 -0.29802 D76 2.84098 0.00001 0.00089 0.00057 0.00146 2.84244 D77 3.12890 0.00000 -0.00012 0.00013 0.00001 3.12892 D78 -0.03130 0.00001 -0.00003 0.00022 0.00019 -0.03111 D79 -0.01151 -0.00000 -0.00007 0.00003 -0.00004 -0.01155 D80 3.11147 0.00000 0.00002 0.00012 0.00014 3.11161 D81 -3.13234 -0.00000 0.00005 -0.00011 -0.00007 -3.13241 D82 0.00128 -0.00000 -0.00001 -0.00006 -0.00007 0.00121 D83 0.00809 -0.00000 0.00000 -0.00002 -0.00001 0.00807 D84 -3.14148 -0.00000 -0.00005 0.00004 -0.00001 -3.14149 D85 0.00699 0.00000 0.00006 0.00004 0.00010 0.00708 D86 3.13927 0.00000 0.00013 -0.00003 0.00010 3.13937 D87 -3.11619 -0.00000 -0.00003 -0.00005 -0.00007 -3.11627 D88 0.01609 -0.00000 0.00004 -0.00011 -0.00007 0.01602 D89 3.13876 -0.00001 0.00011 -0.00024 -0.00013 3.13863 D90 0.00104 -0.00000 0.00001 -0.00012 -0.00011 0.00093 D91 0.00642 -0.00000 0.00005 -0.00018 -0.00013 0.00629 D92 -3.13130 -0.00000 -0.00005 -0.00006 -0.00011 -3.13141 D93 3.14106 0.00001 -0.00018 0.00026 0.00008 3.14114 D94 0.00307 0.00000 -0.00009 0.00014 0.00005 0.00313 D95 -0.00441 0.00000 -0.00008 0.00014 0.00006 -0.00435 D96 3.14079 0.00000 0.00001 0.00002 0.00003 3.14082 D97 -0.00022 -0.00000 0.00007 -0.00007 0.00000 -0.00021 D98 -3.13379 -0.00000 0.00013 -0.00012 0.00000 -3.13379 D99 3.13775 0.00000 -0.00002 0.00005 0.00003 3.13778 D100 0.00418 0.00000 0.00003 -0.00001 0.00003 0.00421 D101 -3.11101 -0.00000 -0.00034 0.00011 -0.00023 -3.11124 D102 0.02590 0.00001 -0.00036 0.00031 -0.00005 0.02584 D103 0.00047 -0.00000 0.00012 -0.00002 0.00010 0.00057 D104 3.13738 0.00001 0.00011 0.00017 0.00027 3.13766 D105 -0.01943 -0.00000 0.00045 -0.00018 0.00027 -0.01916 D106 3.10950 0.00000 0.00019 -0.00004 0.00014 3.10965 D107 -3.13048 -0.00000 -0.00002 -0.00004 -0.00007 -3.13055 D108 -0.00155 0.00000 -0.00029 0.00010 -0.00019 -0.00174 D109 3.14026 0.00000 -0.00011 0.00014 0.00003 3.14029 D110 0.00095 -0.00000 0.00017 -0.00015 0.00002 0.00097 D111 0.00337 -0.00000 -0.00009 -0.00006 -0.00015 0.00322 D112 -3.13595 -0.00001 0.00019 -0.00034 -0.00015 -3.13610 D113 -3.14062 0.00000 -0.00003 -0.00004 -0.00007 -3.14069 D114 0.00048 -0.00000 0.00014 -0.00019 -0.00005 0.00043 D115 -0.00131 0.00000 -0.00031 0.00025 -0.00006 -0.00138 D116 3.13979 0.00000 -0.00014 0.00010 -0.00004 3.13974 D117 0.00025 -0.00000 0.00014 -0.00017 -0.00002 0.00023 D118 3.14064 -0.00000 0.00018 -0.00019 -0.00000 3.14063 D119 -3.14084 -0.00000 -0.00003 -0.00002 -0.00004 -3.14089 D120 -0.00045 -0.00000 0.00001 -0.00003 -0.00002 -0.00048 D121 3.13028 0.00001 -0.00011 0.00014 0.00003 3.13031 D122 0.00120 0.00000 0.00016 -0.00000 0.00015 0.00135 D123 -0.01014 0.00001 -0.00014 0.00015 0.00001 -0.01013 D124 -3.13922 0.00000 0.00012 0.00002 0.00013 -3.13909 Item Value Threshold Converged? Maximum Force 0.000122 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.023551 0.000006 NO RMS Displacement 0.004862 0.000004 NO Predicted change in Energy=-1.213686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966382 7.938200 6.662461 2 9 0 -2.008645 10.807446 2.891270 3 9 0 2.349082 9.524459 -0.058044 4 8 0 1.105892 8.408347 4.442293 5 7 0 1.136551 11.168731 5.058072 6 7 0 2.185990 10.898226 5.859821 7 7 0 2.702872 12.555674 4.414755 8 7 0 -0.483641 7.357770 6.490939 9 7 0 3.714848 4.231927 12.040548 10 6 0 3.098085 11.754091 5.439168 11 6 0 1.463219 12.153149 4.201549 12 6 0 -0.085053 10.392156 5.138854 13 6 0 -0.045056 9.172165 4.183237 14 6 0 -1.331684 8.309619 4.366559 15 6 0 -1.308330 7.082190 3.445554 16 6 0 -1.464837 7.860052 5.798509 17 6 0 -2.197334 7.246972 8.033117 18 6 0 -0.877168 7.010583 7.768565 19 6 0 2.940513 4.705051 11.321268 20 6 0 0.107322 6.424350 8.696125 21 6 0 -0.143732 6.371677 10.073534 22 6 0 0.779675 5.805638 10.938116 23 6 0 1.977295 5.290198 10.427945 24 6 0 2.244548 5.345108 9.055696 25 6 0 1.311492 5.910143 8.199143 26 6 0 0.061412 9.664218 2.744628 27 6 0 1.174509 9.350579 1.965732 28 6 0 1.265522 9.839822 0.671668 29 6 0 0.287844 10.640596 0.103877 30 6 0 -0.827608 10.959500 0.871933 31 6 0 -0.918452 10.469431 2.163838 32 1 0 4.078953 11.806159 5.889952 33 1 0 0.774775 12.538523 3.461817 34 1 0 0.970939 7.971879 5.303176 35 1 0 -2.195830 8.932093 4.120772 36 1 0 -2.754495 7.037949 8.934258 37 1 0 -1.058888 6.790458 10.478057 38 1 0 0.584033 5.767924 12.003680 39 1 0 3.174648 4.944368 8.668729 40 1 0 1.507670 5.950009 7.133970 41 1 0 1.963556 8.731893 2.373108 42 1 0 0.401456 11.002081 -0.910984 43 1 0 -1.625765 11.582057 0.485211 44 1 0 -0.932604 11.038387 4.904871 45 1 0 -0.170093 10.051887 6.172403 46 1 0 -0.420082 6.481119 3.651219 47 1 0 -2.195982 6.468164 3.611322 48 1 0 -1.290399 7.389989 2.397670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.834430 0.000000 3 F 8.714101 5.416114 0.000000 4 O 4.661931 4.226309 4.800444 0.000000 5 N 5.463008 3.836380 5.508948 2.828399 0.000000 6 N 5.996075 5.139600 6.077414 3.061943 1.348072 7 N 7.649424 5.251256 5.414736 4.444258 2.188796 8 N 2.555450 5.213781 7.457079 2.797726 4.381957 9 N 9.343400 12.637448 13.275998 9.054425 10.174568 10 C 7.268785 5.785033 5.979264 4.019527 2.082186 11 C 6.591149 3.947352 5.083198 3.769507 1.345148 12 C 4.079870 2.987357 5.803935 2.416411 1.449796 13 C 4.025340 2.863390 4.883080 1.405422 2.479477 14 C 2.842773 2.978908 5.882260 2.440750 3.839908 15 C 3.718922 3.830823 5.622859 2.929275 5.027671 16 C 1.734116 4.175511 7.184389 2.957802 4.273502 17 C 1.716954 6.257089 9.556345 5.015387 5.945239 18 C 2.539440 6.283663 8.830859 4.117081 5.356494 19 C 8.188354 11.523812 12.371953 8.024994 9.179383 20 C 3.984368 7.575301 9.553619 4.798799 6.066621 21 C 4.696464 8.645164 10.899680 6.117226 7.057316 22 C 6.071408 9.876464 11.713591 7.005442 7.966495 23 C 6.755053 10.155255 11.314732 6.805162 8.006219 24 C 6.293290 9.269678 10.026872 5.653623 7.150052 25 C 4.977411 7.948610 9.073093 4.516328 6.127780 26 C 5.243671 2.369306 3.620488 2.355889 2.961672 27 C 6.418805 3.620987 2.346385 2.650635 3.587434 28 C 7.577253 4.072235 1.343889 4.036361 4.585103 29 C 7.804355 3.615420 2.349613 4.947120 5.054036 30 C 6.872614 2.344289 3.607708 4.795235 4.628764 31 C 5.553265 1.353489 4.062820 3.679319 3.617823 32 H 8.074319 6.859181 6.601308 4.741301 3.123471 33 H 6.738201 3.327097 4.894124 4.257854 2.134301 34 H 4.165488 4.768191 5.749127 0.974595 3.210509 35 H 2.835799 2.250258 6.202389 3.358430 4.121389 36 H 2.452838 7.161222 10.634413 6.079336 6.872293 37 H 4.417536 8.636988 11.406070 6.613189 7.305167 38 H 6.770832 10.731019 12.755867 8.026128 8.815637 39 H 7.120421 9.727345 9.890165 5.843087 7.478862 40 H 4.918574 7.345724 8.075254 3.667421 5.628689 41 H 6.582765 4.511629 2.585979 2.263139 3.719025 42 H 8.836672 4.505952 2.589231 5.990097 6.016458 43 H 7.296120 2.556509 4.508686 5.761327 5.358384 44 H 4.103235 2.294729 6.139378 3.359546 2.078908 45 H 3.539359 3.836270 6.741134 2.706037 2.048509 46 H 4.204082 4.670991 5.539749 2.582364 5.135762 47 H 3.473323 4.402606 6.592631 3.918826 5.940891 48 H 4.614965 3.526830 4.881835 3.310551 5.219838 6 7 8 9 10 6 N 0.000000 7 N 2.258875 0.000000 8 N 4.478846 6.440699 0.000000 9 N 9.218369 11.334089 7.628654 0.000000 10 C 1.319611 1.359467 5.767375 10.027042 0.000000 11 C 2.201612 1.320690 5.659260 11.369498 2.088956 12 C 2.435884 3.602451 3.345819 10.001052 3.475258 13 C 3.281431 4.364956 2.968143 10.013998 4.257117 14 C 4.615707 5.857384 2.477536 10.049138 5.712944 15 C 5.709737 6.854789 3.167085 10.355204 6.724408 16 C 4.750031 6.429109 1.301727 8.885689 6.009403 17 C 6.104784 8.080029 2.308101 7.752670 7.421870 18 C 5.304716 7.403564 1.381207 6.859838 6.612836 19 C 8.291690 10.458904 6.487975 1.157931 9.182205 20 C 5.690434 7.915816 2.466446 5.385734 6.925213 21 C 6.608527 8.852500 3.731341 4.830767 7.807504 22 C 7.328114 9.582062 4.876727 3.508156 8.426004 23 C 7.236110 9.458967 5.082428 2.596057 8.241722 24 C 6.407352 8.587238 4.251094 3.508603 7.408297 25 C 5.578364 7.773071 2.869859 4.832071 6.705305 26 C 3.967497 4.257599 4.433015 11.369762 4.566125 27 C 4.310712 4.313495 5.215194 11.582566 4.641311 28 C 5.374422 4.842781 6.563845 12.911200 5.454518 29 C 6.066319 5.299392 7.222652 13.974960 6.132101 30 C 5.827912 5.250109 6.683113 13.806958 6.074708 31 C 4.845793 4.746896 5.347457 12.566754 5.339542 32 H 2.099657 2.152110 6.400516 9.763780 1.080749 33 H 3.229942 2.150800 6.131834 12.297893 3.150082 34 H 3.217096 4.979966 1.975782 8.179759 4.341471 35 H 5.107868 6.100332 3.320810 10.943058 6.142262 36 H 6.983000 8.980760 3.350951 7.705530 8.289171 37 H 6.980765 9.173450 4.068152 5.637021 8.204174 38 H 8.162920 10.399750 5.835910 3.487499 9.232956 39 H 6.657014 8.732173 4.893910 3.488345 7.537125 40 H 5.154457 7.242752 2.522023 5.647827 6.252131 41 H 4.110918 4.397296 4.983324 10.806300 4.452141 42 H 7.002796 6.006135 8.297762 14.985183 6.939867 43 H 6.624465 5.926748 7.430869 14.699400 6.847339 44 H 3.264537 3.969768 4.032880 10.901587 4.128458 45 H 2.522919 4.196689 2.730941 9.132350 3.757143 46 H 5.583939 6.872849 2.972636 9.619634 6.586236 47 H 6.624415 7.855065 3.466368 10.535204 7.701246 48 H 6.031542 6.833677 4.172140 11.314192 6.896005 11 12 13 14 15 11 C 0.000000 12 C 2.525229 0.000000 13 C 3.340883 1.550220 0.000000 14 C 4.755148 2.547056 1.559809 0.000000 15 C 5.828177 3.914020 2.551085 1.534724 0.000000 16 C 5.436403 2.958125 2.519230 1.506759 2.483136 17 C 7.221574 4.767670 4.812509 3.914360 4.675812 18 C 6.681841 4.356360 4.268422 3.669841 4.345050 19 C 10.408984 8.928575 8.934216 8.922587 9.259068 20 C 7.406673 5.332417 5.285817 4.936610 5.477712 21 C 8.395708 6.365435 6.522888 6.142998 6.766923 22 C 9.281134 7.444148 7.592238 7.342556 7.882122 23 C 9.280753 7.632676 7.626005 7.537019 7.922144 24 C 8.397776 6.800102 6.605264 6.600437 6.863971 25 C 7.414777 5.603941 5.348693 5.237612 5.552817 26 C 3.206628 2.506723 1.524154 2.531069 3.005721 27 C 3.596753 3.569325 2.537026 3.623337 3.674228 28 C 4.225000 4.699454 3.807163 4.768565 4.682274 29 C 4.523300 5.054876 4.348367 5.121209 5.135838 30 C 4.214147 4.368052 3.843395 4.414563 4.678477 31 C 3.558023 3.090509 2.554151 3.112479 3.642554 32 H 3.132598 4.461221 5.182495 6.619782 7.570587 33 H 1.081513 2.856334 3.539058 4.810338 5.840476 34 H 4.351889 2.645725 1.930595 2.508664 3.072032 35 H 4.875487 2.761098 2.165032 1.092993 2.160027 36 H 8.145730 5.725533 5.870957 4.950295 5.676199 37 H 8.632151 6.513653 6.806257 6.303386 7.042970 38 H 10.120143 8.304037 8.552423 8.273802 8.862836 39 H 8.651659 7.263888 6.954164 7.081004 7.207561 40 H 6.861488 5.123468 4.636817 4.613920 4.776621 41 H 3.911333 3.821338 2.739513 3.874374 3.817971 42 H 5.346989 6.099937 5.431303 6.172972 6.104779 43 H 4.866122 5.044408 4.688456 5.085292 5.395665 44 H 2.734469 1.091195 2.188899 2.809843 4.233471 45 H 3.311687 1.091439 2.178606 2.765115 4.189319 46 H 6.001801 4.197799 2.768649 2.164750 1.092048 47 H 6.786544 4.710318 3.502169 2.169873 1.091985 48 H 5.789999 4.240278 2.813411 2.173464 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430204 0.000000 18 C 2.224427 1.367005 0.000000 19 C 7.737054 6.608386 5.701917 0.000000 20 C 3.595706 2.535295 1.474197 4.227805 0.000000 21 C 4.715551 3.024355 2.501801 3.721162 1.401092 22 C 5.972773 4.402164 3.774000 2.455059 2.421030 23 C 6.315387 5.195353 4.263800 1.438127 2.789678 24 C 5.540194 4.938933 3.765053 2.454966 2.421113 25 C 4.156104 3.758528 2.487288 3.722045 1.400509 26 C 3.861429 6.238038 5.758702 10.317039 6.776368 27 C 4.886512 7.253113 6.584667 10.593666 7.416192 28 C 6.136680 8.538452 7.934838 11.940914 8.797657 29 C 6.575116 8.975837 8.560473 12.965231 9.572672 30 C 5.855236 8.181783 7.947323 12.747763 9.091736 31 C 4.507574 6.816760 6.586220 11.488177 7.751494 32 H 6.805419 8.048050 7.147718 9.012268 7.253435 33 H 5.688944 7.598074 7.199661 11.305957 8.076297 34 H 2.488145 4.244528 3.227652 7.125224 3.827895 35 H 2.120949 4.259821 4.328680 9.802910 5.703257 36 H 3.488839 1.079896 2.209965 6.601011 2.936530 37 H 4.817364 2.735360 2.724485 4.588587 2.160870 38 H 6.861415 5.068427 4.649248 2.673646 3.405594 39 H 6.185806 5.879131 4.636459 2.673585 3.405817 40 H 3.777237 4.027112 2.686072 4.597437 2.150884 41 H 4.924161 7.180091 6.335897 9.861008 6.982185 42 H 7.640202 10.042484 9.638543 13.990260 10.646064 43 H 6.489249 8.722989 8.631687 13.622197 9.850108 44 H 3.344200 5.075460 4.942371 9.812356 6.061715 45 H 2.572994 3.929314 3.506739 8.048312 4.427771 46 H 2.757503 4.790217 4.176338 8.560238 5.072717 47 H 2.693643 4.489857 4.395016 9.430558 5.582325 48 H 3.437600 5.709750 5.400114 10.234262 6.523544 21 22 23 24 25 21 C 0.000000 22 C 1.385851 0.000000 23 C 2.407065 1.400088 0.000000 24 C 2.791723 2.429289 1.399110 0.000000 25 C 2.417443 2.792082 2.407319 1.386917 0.000000 26 C 8.037149 9.085030 9.046326 7.953010 6.738510 27 C 8.737739 9.655371 9.420203 8.213183 7.121151 28 C 10.119738 11.041315 10.788449 9.563099 8.491606 29 C 10.853755 11.874319 11.750208 10.583286 9.431776 30 C 10.304624 11.422508 11.459749 10.389105 9.152037 31 C 8.941760 10.080801 10.173754 9.152101 7.885726 32 H 8.054007 8.507376 8.213896 7.425103 6.910442 33 H 9.087819 10.061153 10.124782 9.230218 8.164910 34 H 5.153587 6.040011 5.870896 4.754304 3.571185 35 H 6.797221 8.068738 8.393975 7.545654 6.169814 36 H 2.925398 4.245514 5.260758 5.279288 4.283059 37 H 1.084678 2.135846 3.386989 3.876188 3.403983 38 H 2.149330 1.084031 2.156929 3.409794 3.876070 39 H 3.875866 3.409957 2.155945 1.084170 2.150484 40 H 3.397936 3.875868 3.392075 2.145210 1.083822 41 H 8.325134 9.128193 8.759330 7.497083 6.506163 42 H 11.933043 12.944004 12.793756 11.607456 10.476183 43 H 11.012739 12.182626 12.305588 11.284151 10.015131 44 H 7.008251 8.167840 8.486079 7.728976 6.495159 45 H 5.363158 6.453271 6.737551 6.024752 4.843224 46 H 6.429190 7.415832 7.286270 6.131814 4.899794 47 H 6.780946 7.935704 8.078998 7.114827 5.801885 48 H 7.827560 8.929423 8.920329 7.810679 6.528161 26 27 28 29 30 26 C 0.000000 27 C 1.394286 0.000000 28 C 2.403722 1.386449 0.000000 29 C 2.824563 2.432452 1.385453 0.000000 30 C 2.444402 2.791683 2.382221 1.391346 0.000000 31 C 1.394926 2.381503 2.718955 2.393301 1.384716 32 H 5.533679 5.464904 6.245988 7.014963 7.069066 33 H 3.047110 3.544156 3.912640 3.887800 3.430517 34 H 3.199596 3.616737 5.002684 5.883994 5.638844 35 H 2.743159 4.022253 4.970035 5.022258 4.066616 36 H 7.289591 8.327406 9.606322 10.010521 9.170199 37 H 8.325832 9.165258 10.529328 11.147236 10.474350 38 H 10.059039 10.674478 12.060649 12.862192 12.363696 39 H 8.189273 8.267129 9.568866 10.683508 10.629670 40 H 5.929024 6.195608 7.546563 8.538840 8.352343 41 H 2.150676 1.082277 2.147010 3.405961 3.873804 42 H 3.907558 3.405959 2.145284 1.083292 2.165919 43 H 3.410226 3.874657 3.380783 2.166487 1.083599 44 H 2.746463 3.990884 4.918162 4.969635 4.035075 45 H 3.457386 4.471674 5.688940 6.114188 5.417662 46 H 3.344527 3.690175 4.795817 5.512354 5.286436 47 H 4.007711 4.730380 5.656115 5.990054 5.435880 48 H 2.668312 3.179034 3.938717 4.280045 3.909406 31 32 33 34 35 31 C 0.000000 32 H 6.375329 0.000000 33 H 2.972021 4.165307 0.000000 34 H 4.434299 4.970489 4.927811 0.000000 35 H 2.797265 7.124827 4.718586 3.514046 0.000000 36 H 7.809271 8.871281 8.524064 5.285437 5.202839 37 H 9.092898 8.520878 9.253658 5.682899 6.803992 38 H 11.008365 9.276444 10.901413 7.064267 8.937552 39 H 9.465378 7.458120 9.515383 5.034789 8.088752 40 H 7.142370 6.515641 7.578282 2.779900 5.629218 41 H 3.371765 5.127788 4.133874 3.185626 4.516072 42 H 3.388274 7.773240 4.649883 6.937018 6.029039 43 H 2.134483 7.861632 3.941777 6.556603 4.534819 44 H 2.799495 5.164839 2.692203 3.631198 2.578183 45 H 4.099143 4.605609 3.797816 2.526646 3.093015 46 H 4.285709 7.321837 6.177030 2.624170 3.062847 47 H 4.442682 8.547582 6.759956 3.892675 2.516045 48 H 3.110624 7.780008 5.648429 3.727494 2.483339 36 37 38 39 40 36 H 0.000000 37 H 2.306437 0.000000 38 H 4.709573 2.464201 0.000000 39 H 6.293515 4.960297 4.302492 0.000000 40 H 4.752968 4.298429 4.959873 2.479035 0.000000 41 H 8.257006 8.865356 10.170355 7.446270 5.532858 42 H 11.072631 12.230315 13.936221 11.668649 9.563912 43 H 9.659676 11.096744 13.090549 11.578983 9.259826 44 H 5.963116 7.008656 8.970566 8.256708 6.067571 45 H 4.836404 5.474078 7.274946 6.595884 4.534854 46 H 5.802590 6.863634 8.442778 6.360747 4.015951 47 H 5.382402 6.967705 8.868511 7.532794 5.137565 48 H 6.707794 8.105905 9.920687 8.077369 5.686411 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.956896 2.528905 0.000000 44 H 4.485252 5.967009 4.506600 0.000000 45 H 4.552964 7.169651 6.066675 1.777989 0.000000 46 H 3.518705 6.475161 6.123467 4.754263 4.378270 47 H 4.894834 6.910451 6.020765 4.914909 4.848343 48 H 3.519877 5.182351 4.619892 4.441270 4.752830 46 47 48 46 H 0.000000 47 H 1.776395 0.000000 48 H 1.776199 1.772792 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357088 0.0722870 0.0650755 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7993518880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.005572 0.002019 -0.001652 Rot= 1.000000 -0.000054 -0.000045 0.000138 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2397. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1978 115. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2036 59. Error on total polarization charges = 0.01081 SCF Done: E(RM062X) = -1794.88315433 A.U. after 8 cycles NFock= 8 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 -0.000003883 0.000009405 -0.000011146 2 9 0.000031323 -0.000036980 -0.000021591 3 9 0.000076098 -0.000021453 -0.000042833 4 8 0.000029413 -0.000063983 0.000042898 5 7 0.000004886 0.000145387 -0.000043229 6 7 0.000009823 -0.000006874 0.000027459 7 7 0.000075371 0.000049107 -0.000024775 8 7 0.000013254 -0.000024472 -0.000005155 9 7 0.000070621 0.000055504 0.000024639 10 6 -0.000032034 -0.000038809 0.000022673 11 6 -0.000029263 -0.000086274 0.000008413 12 6 -0.000057636 -0.000107653 -0.000013699 13 6 -0.000057599 0.000148138 -0.000074338 14 6 -0.000068517 -0.000073050 -0.000036005 15 6 0.000067843 0.000019242 0.000009947 16 6 0.000010329 0.000040804 -0.000003381 17 6 0.000001611 0.000011994 -0.000033173 18 6 0.000014328 -0.000008760 0.000010199 19 6 -0.000103306 -0.000119160 -0.000019239 20 6 0.000010957 -0.000007655 0.000005886 21 6 -0.000016827 0.000003515 -0.000045867 22 6 0.000070245 -0.000030017 0.000033937 23 6 -0.000003848 0.000080866 -0.000011483 24 6 0.000053227 -0.000022681 0.000038085 25 6 -0.000047881 0.000019511 0.000001799 26 6 -0.000027624 -0.000003595 0.000046343 27 6 0.000015429 0.000015255 -0.000039429 28 6 -0.000081668 0.000020920 0.000100662 29 6 -0.000007119 -0.000009098 -0.000005465 30 6 0.000003643 0.000007093 -0.000030716 31 6 -0.000021081 0.000000600 0.000076627 32 1 -0.000001017 0.000008781 -0.000004041 33 1 -0.000018320 0.000010280 0.000022385 34 1 0.000030407 0.000004063 0.000015062 35 1 -0.000012498 -0.000015378 0.000000005 36 1 0.000005334 0.000002217 -0.000005125 37 1 0.000003557 -0.000011563 -0.000006578 38 1 0.000003290 0.000002248 -0.000013365 39 1 -0.000013660 0.000010213 0.000006008 40 1 -0.000011492 0.000004551 0.000003271 41 1 0.000011745 -0.000006029 -0.000011914 42 1 -0.000006009 0.000006042 -0.000000816 43 1 0.000009753 -0.000000456 -0.000004837 44 1 0.000013387 0.000006176 0.000013070 45 1 0.000021970 0.000008433 -0.000006019 46 1 -0.000021127 -0.000013702 -0.000011105 47 1 -0.000015569 0.000004307 0.000001486 48 1 0.000000132 0.000012989 0.000014469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148138 RMS 0.000039286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143413 RMS 0.000020797 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= -8.38D-07 DEPred=-1.21D-06 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 3.5676D-01 5.3999D-02 Trust test= 6.91D-01 RLast= 1.80D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00286 0.00310 0.00765 0.00982 Eigenvalues --- 0.01078 0.01107 0.01256 0.01561 0.01622 Eigenvalues --- 0.01738 0.01794 0.01867 0.02095 0.02101 Eigenvalues --- 0.02137 0.02155 0.02161 0.02185 0.02186 Eigenvalues --- 0.02203 0.02207 0.02209 0.02216 0.02219 Eigenvalues --- 0.02233 0.02243 0.02254 0.02265 0.02268 Eigenvalues --- 0.02365 0.02453 0.02519 0.02547 0.02625 Eigenvalues --- 0.03053 0.04394 0.04565 0.04875 0.05191 Eigenvalues --- 0.05461 0.05608 0.05663 0.05827 0.05882 Eigenvalues --- 0.07032 0.07890 0.08198 0.09443 0.12684 Eigenvalues --- 0.15641 0.15947 0.15986 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16026 0.16106 0.16449 0.17330 Eigenvalues --- 0.18609 0.19230 0.20581 0.22028 0.22179 Eigenvalues --- 0.22501 0.22932 0.23404 0.23561 0.23826 Eigenvalues --- 0.24155 0.24498 0.24652 0.24834 0.24986 Eigenvalues --- 0.25003 0.25008 0.25205 0.25429 0.25931 Eigenvalues --- 0.26523 0.28447 0.29034 0.29582 0.30603 Eigenvalues --- 0.31043 0.33011 0.34176 0.34497 0.34546 Eigenvalues --- 0.34612 0.34695 0.34721 0.35031 0.35359 Eigenvalues --- 0.35398 0.35493 0.35529 0.35547 0.35596 Eigenvalues --- 0.35614 0.35747 0.35792 0.36060 0.36734 Eigenvalues --- 0.38135 0.39406 0.39830 0.41912 0.42549 Eigenvalues --- 0.43153 0.43294 0.45129 0.45790 0.46630 Eigenvalues --- 0.46724 0.46912 0.46980 0.47218 0.47466 Eigenvalues --- 0.47790 0.48124 0.49850 0.50848 0.52705 Eigenvalues --- 0.52923 0.53809 0.54200 0.56706 0.60093 Eigenvalues --- 0.64495 0.66060 1.29568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.42937532D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83024 0.61752 -0.07823 -0.16142 -0.20822 RFO-DIIS coefs: -0.12823 0.06133 0.03036 0.03231 0.00434 Iteration 1 RMS(Cart)= 0.00259237 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00002 0.00008 -0.00013 -0.00004 3.27696 R2 3.24457 -0.00000 -0.00008 0.00005 -0.00002 3.24455 R3 2.55772 -0.00005 0.00000 -0.00003 -0.00003 2.55769 R4 2.53958 0.00009 -0.00008 0.00010 0.00002 2.53960 R5 2.65586 0.00009 -0.00022 0.00025 0.00003 2.65589 R6 1.84172 0.00001 -0.00009 0.00007 -0.00001 1.84170 R7 2.54749 0.00002 0.00023 -0.00026 -0.00003 2.54746 R8 2.54196 -0.00005 -0.00008 0.00009 0.00001 2.54198 R9 2.73972 0.00006 0.00014 -0.00006 0.00008 2.73979 R10 2.49370 -0.00001 0.00003 -0.00004 -0.00001 2.49369 R11 2.56902 0.00002 0.00002 0.00004 0.00006 2.56908 R12 2.49574 0.00006 0.00027 -0.00025 0.00002 2.49576 R13 2.45991 0.00003 0.00004 0.00002 0.00006 2.45996 R14 2.61010 0.00000 0.00009 -0.00008 0.00001 2.61011 R15 2.18817 0.00004 0.00004 -0.00000 0.00004 2.18821 R16 2.04232 -0.00000 0.00010 -0.00010 -0.00000 2.04232 R17 2.04376 -0.00000 0.00001 -0.00001 -0.00000 2.04376 R18 2.92949 -0.00002 0.00035 -0.00028 0.00006 2.92956 R19 2.06206 -0.00001 -0.00009 0.00004 -0.00005 2.06201 R20 2.06252 -0.00001 -0.00005 0.00003 -0.00002 2.06250 R21 2.94761 0.00002 0.00022 -0.00001 0.00021 2.94782 R22 2.88023 -0.00007 0.00026 -0.00029 -0.00002 2.88021 R23 2.90021 -0.00003 -0.00001 -0.00004 -0.00005 2.90016 R24 2.84736 -0.00003 0.00024 -0.00030 -0.00006 2.84730 R25 2.06546 0.00000 -0.00010 0.00004 -0.00006 2.06540 R26 2.06367 -0.00001 0.00001 -0.00003 -0.00001 2.06366 R27 2.06355 0.00001 -0.00010 0.00008 -0.00003 2.06353 R28 2.06415 -0.00001 0.00008 -0.00008 -0.00000 2.06415 R29 2.58327 0.00001 -0.00001 0.00003 0.00002 2.58329 R30 2.04071 -0.00001 0.00006 -0.00006 0.00000 2.04071 R31 2.78583 0.00002 -0.00005 0.00009 0.00004 2.78586 R32 2.71767 0.00001 -0.00016 0.00010 -0.00006 2.71760 R33 2.64768 -0.00002 0.00020 -0.00014 0.00006 2.64774 R34 2.64658 -0.00004 0.00026 -0.00021 0.00005 2.64663 R35 2.61888 0.00005 -0.00015 0.00015 0.00001 2.61889 R36 2.04974 -0.00001 -0.00001 -0.00001 -0.00002 2.04972 R37 2.64578 -0.00005 0.00027 -0.00022 0.00005 2.64583 R38 2.04852 -0.00001 0.00004 -0.00005 -0.00001 2.04852 R39 2.64393 -0.00002 0.00015 -0.00012 0.00003 2.64396 R40 2.62089 0.00005 -0.00015 0.00016 0.00001 2.62090 R41 2.04878 -0.00002 0.00007 -0.00008 -0.00000 2.04878 R42 2.04813 -0.00001 -0.00000 -0.00002 -0.00002 2.04811 R43 2.63482 0.00002 0.00004 -0.00002 0.00002 2.63484 R44 2.63603 -0.00004 0.00001 -0.00004 -0.00004 2.63599 R45 2.62001 -0.00005 0.00012 -0.00012 -0.00000 2.62001 R46 2.04521 0.00001 -0.00001 0.00003 0.00002 2.04523 R47 2.61813 0.00000 0.00007 -0.00004 0.00004 2.61817 R48 2.62926 -0.00001 -0.00004 0.00001 -0.00003 2.62923 R49 2.04712 0.00000 0.00003 -0.00001 0.00002 2.04714 R50 2.61673 0.00003 -0.00002 0.00004 0.00002 2.61676 R51 2.04771 -0.00001 0.00000 -0.00001 -0.00001 2.04770 A1 1.56253 -0.00002 0.00024 -0.00025 -0.00001 1.56253 A2 1.86797 0.00004 -0.00075 0.00094 0.00019 1.86815 A3 1.91399 0.00001 -0.00051 0.00053 0.00003 1.91402 A4 2.11218 -0.00005 0.00043 -0.00052 -0.00009 2.11210 A5 2.25506 0.00004 0.00011 -0.00005 0.00006 2.25513 A6 1.79091 -0.00000 0.00102 -0.00104 -0.00001 1.79090 A7 1.78730 -0.00003 0.00079 -0.00083 -0.00004 1.78726 A8 1.95441 -0.00001 -0.00007 0.00001 -0.00007 1.95434 A9 2.00610 0.00001 -0.00114 0.00116 0.00003 2.00613 A10 2.12421 0.00000 0.00056 -0.00057 -0.00002 2.12419 A11 2.15285 -0.00002 0.00058 -0.00059 -0.00001 2.15284 A12 1.92645 0.00001 -0.00017 0.00017 0.00000 1.92645 A13 2.14326 -0.00002 -0.00016 0.00006 -0.00010 2.14316 A14 2.21344 0.00001 0.00033 -0.00023 0.00010 2.21354 A15 1.94492 -0.00002 -0.00008 -0.00005 -0.00013 1.94479 A16 1.90212 -0.00000 0.00028 -0.00020 0.00008 1.90221 A17 1.86023 -0.00001 0.00023 -0.00024 -0.00001 1.86022 A18 1.93256 0.00002 0.00002 0.00016 0.00018 1.93274 A19 1.91814 0.00001 -0.00010 0.00006 -0.00004 1.91810 A20 1.90410 -0.00000 -0.00035 0.00026 -0.00008 1.90402 A21 1.91262 -0.00002 0.00013 -0.00025 -0.00011 1.91251 A22 1.93190 -0.00000 0.00001 0.00000 0.00001 1.93192 A23 1.86735 0.00002 0.00001 0.00007 0.00009 1.86744 A24 1.91926 0.00003 0.00007 0.00003 0.00010 1.91936 A25 1.90665 0.00000 0.00003 -0.00004 -0.00001 1.90664 A26 1.92525 -0.00002 -0.00026 0.00018 -0.00008 1.92517 A27 1.93818 0.00001 -0.00031 0.00026 -0.00005 1.93813 A28 1.92792 -0.00004 0.00027 -0.00053 -0.00026 1.92765 A29 1.88683 0.00001 -0.00010 0.00019 0.00010 1.88692 A30 1.91032 0.00003 0.00036 -0.00010 0.00026 1.91057 A31 1.90981 -0.00002 -0.00023 0.00017 -0.00005 1.90976 A32 1.88995 0.00001 0.00000 0.00001 0.00001 1.88997 A33 1.91724 0.00004 -0.00015 0.00030 0.00015 1.91739 A34 1.92436 -0.00002 -0.00002 -0.00008 -0.00011 1.92426 A35 1.92900 -0.00003 0.00009 -0.00018 -0.00008 1.92891 A36 1.89979 -0.00001 0.00002 -0.00003 -0.00001 1.89978 A37 1.89908 0.00000 0.00003 0.00002 0.00005 1.89913 A38 1.89381 0.00001 0.00003 -0.00003 0.00000 1.89381 A39 1.98783 0.00002 -0.00016 0.00021 0.00005 1.98788 A40 2.13714 -0.00002 0.00025 -0.00009 0.00016 2.13730 A41 2.15800 0.00001 -0.00008 -0.00013 -0.00021 2.15780 A42 1.92590 0.00003 -0.00028 0.00029 0.00001 1.92591 A43 2.10946 -0.00001 0.00013 -0.00014 -0.00002 2.10945 A44 2.24757 -0.00002 0.00015 -0.00015 0.00000 2.24757 A45 1.99402 -0.00002 0.00027 -0.00025 0.00002 1.99404 A46 2.08484 0.00001 -0.00013 0.00012 -0.00001 2.08483 A47 2.20425 0.00001 -0.00014 0.00013 -0.00001 2.20424 A48 2.11046 0.00002 -0.00009 0.00012 0.00003 2.11049 A49 2.09084 -0.00000 -0.00010 0.00005 -0.00005 2.09080 A50 2.08188 -0.00002 0.00019 -0.00017 0.00002 2.08189 A51 2.10515 0.00001 -0.00012 0.00010 -0.00001 2.10513 A52 2.09821 -0.00001 0.00017 -0.00014 0.00003 2.09825 A53 2.07968 -0.00000 -0.00005 0.00003 -0.00002 2.07966 A54 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0.00086 0.00067 3.09288 D61 -1.09729 0.00001 -0.00027 0.00096 0.00069 -1.09660 D62 0.99647 -0.00001 -0.00019 0.00076 0.00057 0.99704 D63 2.35843 -0.00002 -0.00336 0.00007 -0.00329 2.35514 D64 -0.80688 -0.00002 -0.00249 -0.00047 -0.00296 -0.80985 D65 -1.78547 -0.00001 -0.00333 -0.00003 -0.00335 -1.78883 D66 1.33240 -0.00001 -0.00247 -0.00056 -0.00302 1.32938 D67 0.29531 -0.00001 -0.00339 0.00013 -0.00326 0.29205 D68 -2.87000 -0.00001 -0.00253 -0.00040 -0.00293 -2.87293 D69 -0.01273 0.00000 -0.00025 0.00065 0.00040 -0.01233 D70 -3.14035 0.00000 0.00000 0.00033 0.00033 -3.14002 D71 3.10476 0.00000 -0.00024 0.00027 0.00003 3.10478 D72 -0.02287 0.00000 0.00001 -0.00005 -0.00004 -0.02291 D73 2.85820 0.00001 0.00055 0.00011 0.00066 2.85886 D74 -0.28453 0.00001 0.00050 0.00017 0.00067 -0.28385 D75 -0.29802 0.00001 0.00029 0.00044 0.00073 -0.29729 D76 2.84244 0.00001 0.00024 0.00051 0.00075 2.84319 D77 3.12892 0.00000 -0.00012 0.00017 0.00005 3.12897 D78 -0.03111 0.00000 0.00007 0.00007 0.00015 -0.03096 D79 -0.01155 0.00000 -0.00007 0.00011 0.00004 -0.01151 D80 3.11161 0.00000 0.00012 0.00001 0.00013 3.11174 D81 -3.13241 -0.00000 0.00004 -0.00011 -0.00006 -3.13247 D82 0.00121 -0.00000 -0.00003 -0.00002 -0.00005 0.00116 D83 0.00807 -0.00000 -0.00000 -0.00004 -0.00005 0.00803 D84 -3.14149 -0.00000 -0.00008 0.00004 -0.00004 -3.14153 D85 0.00708 -0.00000 0.00007 -0.00009 -0.00002 0.00706 D86 3.13937 -0.00000 0.00017 -0.00013 0.00004 3.13941 D87 -3.11627 -0.00000 -0.00012 0.00001 -0.00011 -3.11638 D88 0.01602 -0.00000 -0.00002 -0.00003 -0.00005 0.01597 D89 3.13863 0.00001 0.00012 -0.00003 0.00009 3.13871 D90 0.00093 0.00000 -0.00000 0.00001 0.00001 0.00094 D91 0.00629 0.00000 0.00002 0.00000 0.00003 0.00632 D92 -3.13141 0.00000 -0.00010 0.00005 -0.00005 -3.13145 D93 3.14114 -0.00001 -0.00019 0.00009 -0.00010 3.14105 D94 0.00313 -0.00000 -0.00005 -0.00001 -0.00006 0.00306 D95 -0.00435 -0.00000 -0.00007 0.00005 -0.00002 -0.00437 D96 3.14082 -0.00000 0.00007 -0.00005 0.00001 3.14084 D97 -0.00021 0.00000 0.00007 -0.00003 0.00004 -0.00018 D98 -3.13379 0.00000 0.00014 -0.00012 0.00003 -3.13376 D99 3.13778 -0.00000 -0.00006 0.00007 0.00001 3.13779 D100 0.00421 -0.00000 0.00001 -0.00002 -0.00001 0.00420 D101 -3.11124 0.00000 -0.00022 0.00014 -0.00007 -3.11132 D102 0.02584 0.00000 -0.00021 0.00022 0.00000 0.02585 D103 0.00057 0.00000 0.00042 -0.00033 0.00009 0.00066 D104 3.13766 0.00000 0.00042 -0.00025 0.00017 3.13782 D105 -0.01916 -0.00001 0.00044 -0.00047 -0.00003 -0.01919 D106 3.10965 0.00000 0.00003 0.00004 0.00007 3.10972 D107 -3.13055 -0.00001 -0.00021 0.00000 -0.00020 -3.13075 D108 -0.00174 0.00000 -0.00062 0.00052 -0.00010 -0.00184 D109 3.14029 -0.00000 -0.00021 0.00020 -0.00001 3.14028 D110 0.00097 -0.00000 0.00007 -0.00013 -0.00005 0.00092 D111 0.00322 -0.00000 -0.00022 0.00013 -0.00009 0.00314 D112 -3.13610 -0.00000 0.00007 -0.00020 -0.00013 -3.13623 D113 -3.14069 -0.00000 -0.00011 0.00008 -0.00003 -3.14072 D114 0.00043 -0.00000 0.00015 -0.00019 -0.00004 0.00039 D115 -0.00138 0.00000 -0.00040 0.00041 0.00001 -0.00136 D116 3.13974 0.00000 -0.00014 0.00014 0.00001 3.13975 D117 0.00023 -0.00000 0.00021 -0.00022 -0.00002 0.00021 D118 3.14063 0.00000 0.00022 -0.00022 0.00000 3.14064 D119 -3.14089 0.00000 -0.00006 0.00005 -0.00001 -3.14090 D120 -0.00048 0.00000 -0.00004 0.00005 0.00001 -0.00047 D121 3.13031 0.00001 -0.00010 0.00027 0.00016 3.13048 D122 0.00135 -0.00000 0.00030 -0.00024 0.00006 0.00141 D123 -0.01013 0.00001 -0.00012 0.00026 0.00015 -0.00998 D124 -3.13909 -0.00000 0.00029 -0.00024 0.00005 -3.13904 Item Value Threshold Converged? Maximum Force 0.000143 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.012368 0.000006 NO RMS Displacement 0.002593 0.000004 NO Predicted change in Energy=-5.553061D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964837 7.942690 6.664012 2 9 0 -2.009213 10.805329 2.890509 3 9 0 2.350588 9.525467 -0.057102 4 8 0 1.106803 8.409537 4.443369 5 7 0 1.135285 11.170666 5.057145 6 7 0 2.185267 10.901627 5.858650 7 7 0 2.699975 12.558851 4.412488 8 7 0 -0.483464 7.356689 6.490968 9 7 0 3.714087 4.227824 12.039188 10 6 0 3.096380 11.758105 5.437136 11 6 0 1.460609 12.155023 4.200028 12 6 0 -0.085504 10.392834 5.138869 13 6 0 -0.044553 9.172538 4.183627 14 6 0 -1.330794 8.309176 4.366752 15 6 0 -1.306068 7.081299 3.446424 16 6 0 -1.464153 7.860637 5.798973 17 6 0 -2.196080 7.251373 8.034772 18 6 0 -0.876716 7.011558 7.769242 19 6 0 2.938727 4.700175 11.320474 20 6 0 0.107203 6.423803 8.696474 21 6 0 -0.143086 6.372202 10.074093 22 6 0 0.779807 5.804785 10.938327 23 6 0 1.976117 5.286843 10.427547 24 6 0 2.242639 5.340623 9.055097 25 6 0 1.310078 5.907053 8.198921 26 6 0 0.062002 9.664209 2.744908 27 6 0 1.175588 9.351280 1.966406 28 6 0 1.266536 9.840138 0.672195 29 6 0 0.288242 10.639813 0.103864 30 6 0 -0.827711 10.957970 0.871473 31 6 0 -0.918446 10.468251 2.163532 32 1 0 4.077387 11.811318 5.887480 33 1 0 0.771369 12.539347 3.460494 34 1 0 0.971733 7.972741 5.304059 35 1 0 -2.195262 8.930831 4.120158 36 1 0 -2.752936 7.044494 8.936600 37 1 0 -1.057210 6.792802 10.479029 38 1 0 0.584740 5.767878 12.004020 39 1 0 3.171705 4.937938 8.667670 40 1 0 1.505604 5.946072 7.133606 41 1 0 1.965049 8.733368 2.374182 42 1 0 0.401803 11.001044 -0.911103 43 1 0 -1.626322 11.579647 0.484286 44 1 0 -0.933902 11.038056 4.905286 45 1 0 -0.169569 10.052774 6.172554 46 1 0 -0.417889 6.480526 3.653215 47 1 0 -2.193725 6.467157 3.611643 48 1 0 -1.287245 7.388649 2.398424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831898 0.000000 3 F 8.713914 5.416117 0.000000 4 O 4.661271 4.226197 4.800682 0.000000 5 N 5.460115 3.836098 5.508100 2.828668 0.000000 6 N 5.993954 5.139338 6.075959 3.062126 1.348055 7 N 7.646463 5.250496 5.413015 4.444768 2.188811 8 N 2.555494 5.213859 7.457390 2.798231 4.384361 9 N 9.343489 12.637961 13.275706 9.054342 10.178516 10 C 7.266428 5.784477 5.977252 4.019813 2.082156 11 C 6.587832 3.946666 5.082301 3.770020 1.345155 12 C 4.076742 2.987629 5.803877 2.416357 1.449837 13 C 4.024040 2.863223 4.883138 1.405438 2.479429 14 C 2.842852 2.978309 5.882383 2.440865 3.840093 15 C 3.721073 3.830385 5.623147 2.929175 5.027678 16 C 1.734093 4.174621 7.184533 2.957831 4.273602 17 C 1.716942 6.255314 9.556260 5.014833 5.943493 18 C 2.539447 6.283094 8.831019 4.117053 5.357406 19 C 8.188322 11.524726 12.372493 8.025577 9.184168 20 C 3.984388 7.575368 9.553962 4.799087 6.069133 21 C 4.696527 8.645167 10.899661 6.117026 7.058984 22 C 6.071471 9.876813 11.713679 7.005436 7.969149 23 C 6.755054 10.155958 11.315212 6.805682 8.010468 24 C 6.293318 9.270566 10.027799 5.654767 7.155366 25 C 4.977416 7.949216 9.074002 4.517513 6.132449 26 C 5.242591 2.369237 3.620516 2.355967 2.961045 27 C 6.418314 3.620937 2.346391 2.650841 3.586705 28 C 7.576720 4.072228 1.343898 4.036569 4.584247 29 C 7.803367 3.615396 2.349670 4.947270 5.053145 30 C 6.871151 2.344302 3.607756 4.795341 4.628006 31 C 5.551621 1.353473 4.062837 3.679348 3.617208 32 H 8.072311 6.858611 6.598864 4.741512 3.123437 33 H 6.734316 3.326159 4.893964 4.258390 2.134249 34 H 4.164968 4.768104 5.749282 0.974588 3.211610 35 H 2.835464 2.249531 6.202246 3.358549 4.121571 36 H 2.452818 7.159065 10.634277 6.078655 6.869769 37 H 4.417651 8.636684 11.405727 6.612562 7.305447 38 H 6.770893 10.731290 12.755719 8.025855 8.817726 39 H 7.120417 9.728503 9.891476 5.844701 7.485305 40 H 4.918521 7.346440 8.076654 3.669479 5.634288 41 H 6.582673 4.511581 2.585963 2.263402 3.718496 42 H 8.835731 4.505946 2.589287 5.990267 6.015542 43 H 7.294387 2.556576 4.508722 5.761415 5.357684 44 H 4.098671 2.295601 6.140122 3.359606 2.078985 45 H 3.536595 3.836984 6.740761 2.705444 2.048527 46 H 4.205920 4.670969 5.540991 2.582656 5.136223 47 H 3.476890 4.401569 6.592703 3.918940 5.940941 48 H 4.616981 3.526625 4.881540 3.309906 5.219301 6 7 8 9 10 6 N 0.000000 7 N 2.258916 0.000000 8 N 4.482024 6.443358 0.000000 9 N 9.223665 11.340238 7.628367 0.000000 10 C 1.319604 1.359498 5.770469 10.033632 0.000000 11 C 2.201626 1.320699 5.661434 11.374141 2.088955 12 C 2.435848 3.602520 3.347346 10.002932 3.475243 13 C 3.281394 4.364852 2.968800 10.014360 4.256983 14 C 4.616194 5.857383 2.477396 10.048609 5.713205 15 C 5.709918 6.854578 3.165718 10.352772 6.724359 16 C 4.750731 6.429271 1.301757 8.885482 6.009962 17 C 6.103774 8.078466 2.308132 7.752888 7.420814 18 C 5.306481 7.404930 1.381212 6.859817 6.614675 19 C 8.298026 10.465948 6.487880 1.157950 9.189826 20 C 5.694076 7.919206 2.466459 5.385692 6.929159 21 C 6.611118 8.855021 3.731469 4.830915 7.810471 22 C 7.331864 9.585980 4.876808 3.508376 8.430398 23 C 7.241848 9.465041 5.082368 2.596044 8.248419 24 C 6.414463 8.594521 4.250991 3.508316 7.416373 25 C 5.584676 7.779159 2.869729 4.831844 6.712164 26 C 3.966718 4.256605 4.433412 11.369945 4.565079 27 C 4.309593 4.312260 5.215603 11.582518 4.639851 28 C 5.373095 4.841069 6.564156 12.911123 5.452669 29 C 6.065048 5.297491 7.222848 13.975048 6.130254 30 C 5.826932 5.248445 6.683296 13.807268 6.073219 31 C 4.845075 4.745670 5.347685 12.567095 5.338449 32 H 2.099640 2.152132 6.403849 9.771637 1.080748 33 H 3.229920 2.150859 6.133378 12.301829 3.150101 34 H 3.218480 4.981378 1.976328 8.179662 4.342904 35 H 5.108368 6.100109 3.320981 10.943021 6.142425 36 H 6.981196 8.978305 3.350982 7.705976 8.287271 37 H 6.981691 9.174240 4.068389 5.637241 8.205317 38 H 8.165944 10.403023 5.836020 3.487953 9.236618 39 H 6.665527 8.741134 4.893736 3.487919 7.546966 40 H 5.161878 7.249817 2.521749 5.647523 6.260056 41 H 4.109910 4.396490 4.983812 10.806082 4.450913 42 H 7.001441 6.004080 8.297931 14.985251 6.937869 43 H 6.623572 5.925070 7.430997 14.699831 6.845910 44 H 3.264464 3.969978 4.033577 10.903009 4.128499 45 H 2.522764 4.196730 2.732909 9.134015 3.757049 46 H 5.584488 6.873399 2.970657 9.616259 6.586752 47 H 6.624888 7.854832 3.465079 10.532824 7.701413 48 H 6.030963 6.832669 4.170851 11.311431 6.895077 11 12 13 14 15 11 C 0.000000 12 C 2.525310 0.000000 13 C 3.340807 1.550254 0.000000 14 C 4.755025 2.547262 1.559918 0.000000 15 C 5.827958 3.914130 2.551111 1.534698 0.000000 16 C 5.436231 2.957775 2.519066 1.506728 2.483314 17 C 7.219585 4.765455 4.811576 3.914337 4.676963 18 C 6.682635 4.356364 4.268368 3.669732 4.344648 19 C 10.414430 8.931102 8.935132 8.922329 9.256820 20 C 7.409225 5.333563 5.286243 4.936492 5.476556 21 C 8.397469 6.365944 6.522973 6.142985 6.766192 22 C 9.284055 7.445312 7.592582 7.342493 7.880925 23 C 9.285453 7.634890 7.626813 7.536803 7.920158 24 C 8.403530 6.803083 6.606515 6.600175 6.861523 25 C 7.419632 5.606586 5.349861 5.237359 5.550614 26 C 3.205874 2.506731 1.524141 2.531082 3.005855 27 C 3.596008 3.569273 2.537078 3.623479 3.674491 28 C 4.223975 4.699432 3.807203 4.768618 4.682502 29 C 4.522042 5.054894 4.348346 5.121070 5.135908 30 C 4.212911 4.368171 3.843366 4.414315 4.678437 31 C 3.557023 3.090649 2.554084 3.112205 3.642459 32 H 3.132596 4.461185 5.182342 6.620124 7.570563 33 H 1.081511 2.856342 3.538933 4.809858 5.840053 34 H 4.353087 2.646109 1.930730 2.508658 3.071458 35 H 4.875159 2.761577 2.165179 1.092963 2.159943 36 H 8.142885 5.722704 5.869809 4.950294 5.677747 37 H 8.632420 6.513199 6.805932 6.303505 7.042919 38 H 10.122502 8.304803 8.552559 8.273774 8.861867 39 H 8.658752 7.267581 6.955774 7.080653 7.204573 40 H 6.867239 5.126821 4.638474 4.613556 4.773841 41 H 3.910996 3.821267 2.739609 3.874643 3.818277 42 H 5.345689 6.099962 5.431292 6.172827 6.104855 43 H 4.864867 5.044580 4.688421 5.084964 5.395549 44 H 2.734718 1.091169 2.189039 2.809685 4.233522 45 H 3.311765 1.091427 2.178594 2.765772 4.189639 46 H 6.002305 4.198072 2.769051 2.164831 1.092041 47 H 6.786174 4.710409 3.502169 2.169763 1.091972 48 H 5.789196 4.240206 2.813093 2.173380 1.092301 16 17 18 19 20 16 C 0.000000 17 C 2.430168 0.000000 18 C 2.224405 1.367018 0.000000 19 C 7.736979 6.608381 5.701873 0.000000 20 C 3.595714 2.535317 1.474216 4.227742 0.000000 21 C 4.715645 3.024327 2.501865 3.721117 1.401122 22 C 5.972842 4.402176 3.774052 2.455023 2.421050 23 C 6.315344 5.195381 4.263788 1.438094 2.789648 24 C 5.540137 4.939054 3.765080 2.454923 2.421153 25 C 4.156032 3.758628 2.487293 3.721981 1.400535 26 C 3.861261 6.237257 5.758618 10.317825 6.776681 27 C 4.886596 7.252780 6.584767 10.594340 7.416562 28 C 6.136688 8.538088 7.934889 11.941579 8.797980 29 C 6.574874 8.975114 8.560338 12.965983 9.572902 30 C 5.854809 8.180718 7.947061 12.748634 9.091940 31 C 4.507093 6.815579 6.585929 11.489042 7.751700 32 H 6.806202 8.047382 7.149956 9.021216 7.257970 33 H 5.688266 7.595554 7.199857 11.310586 8.078148 34 H 2.488182 4.244079 3.227656 7.125728 3.828198 35 H 2.120909 4.259669 4.328739 9.803104 5.703437 36 H 3.488804 1.079899 2.209979 6.601039 2.936547 37 H 4.817551 2.735271 2.724588 4.588532 2.160907 38 H 6.861502 5.068397 4.649295 2.673664 3.405604 39 H 6.185691 5.879257 4.636463 2.673608 3.405848 40 H 3.777070 4.027204 2.686027 4.597387 2.150886 41 H 4.924457 7.180082 6.336160 9.861584 6.982625 42 H 7.639964 10.041797 9.638412 13.991011 10.646288 43 H 6.488700 8.721721 8.631334 13.623134 9.850272 44 H 3.343028 5.072055 4.941477 9.814307 6.062040 45 H 2.573125 3.927142 3.506917 8.050646 4.429018 46 H 2.757472 4.791055 4.175427 8.557066 5.070838 47 H 2.694155 4.492112 4.395055 9.428169 5.581367 48 H 3.437703 5.710800 5.399668 10.231799 6.522334 21 22 23 24 25 21 C 0.000000 22 C 1.385855 0.000000 23 C 2.407064 1.400113 0.000000 24 C 2.791809 2.429378 1.399123 0.000000 25 C 2.417503 2.792129 2.407289 1.386921 0.000000 26 C 8.037184 9.085290 9.046995 7.954059 6.739449 27 C 8.737757 9.655549 9.420797 8.214226 7.122151 28 C 10.119748 11.041487 10.789018 9.564071 8.492507 29 C 10.853756 11.874540 11.750815 10.584217 9.432556 30 C 10.304668 11.422826 11.460440 10.390060 9.152781 31 C 8.941800 10.081121 10.174451 9.153071 7.886494 32 H 8.057550 8.512551 8.221698 7.434380 6.918172 33 H 9.088982 10.063417 10.128675 9.235034 8.168857 34 H 5.153424 6.040020 5.871368 4.755369 3.572362 35 H 6.797599 8.069115 8.394177 7.545740 6.169842 36 H 2.925266 4.245475 5.260818 5.279487 4.283226 37 H 1.084665 2.135828 3.386980 3.876262 3.404041 38 H 2.149315 1.084028 2.156987 3.409886 3.876114 39 H 3.875950 3.410056 2.156000 1.084167 2.150480 40 H 3.397975 3.875906 3.392052 2.145208 1.083813 41 H 8.325141 9.128306 8.759871 7.498160 6.507275 42 H 11.933047 12.944225 12.794355 11.608367 10.476939 43 H 11.012805 12.182998 12.306315 11.285082 10.015806 44 H 7.008006 8.168322 8.487639 7.731241 6.496974 45 H 5.363704 6.454402 6.739661 6.027617 4.845877 46 H 6.427669 7.413768 7.283387 6.128468 4.896753 47 H 6.780664 7.934792 8.076960 7.112074 5.799438 48 H 7.826759 8.928116 8.918180 7.808059 6.525870 26 27 28 29 30 26 C 0.000000 27 C 1.394297 0.000000 28 C 2.403745 1.386447 0.000000 29 C 2.824553 2.432439 1.385474 0.000000 30 C 2.444415 2.791691 2.382253 1.391330 0.000000 31 C 1.394906 2.381483 2.718962 2.393274 1.384728 32 H 5.532554 5.463245 6.243848 7.012864 7.067426 33 H 3.046585 3.543933 3.912228 3.886979 3.429407 34 H 3.199676 3.616885 5.002824 5.884085 5.638919 35 H 2.743064 4.022196 4.969843 5.021856 4.066134 36 H 7.288609 8.326954 9.605840 10.009610 9.168863 37 H 8.325518 9.164931 10.529010 11.146918 10.474084 38 H 10.059116 10.674436 12.060614 12.862246 12.363886 39 H 8.190665 8.268556 9.570207 10.684779 10.630936 40 H 5.930362 6.197121 7.547896 8.539932 8.353310 41 H 2.150694 1.082287 2.147003 3.405959 3.873822 42 H 3.907557 3.405953 2.145296 1.083301 2.165903 43 H 3.410242 3.874661 3.380803 2.166464 1.083594 44 H 2.747092 3.991514 4.918943 4.970502 4.036005 45 H 3.457364 4.471378 5.688722 6.114180 5.417932 46 H 3.345318 3.691304 4.796953 5.513273 5.287112 47 H 4.007577 4.730459 5.656037 5.989635 5.435248 48 H 2.668087 3.178696 3.938459 4.279864 3.909323 31 32 33 34 35 31 C 0.000000 32 H 6.374164 0.000000 33 H 2.971030 4.165338 0.000000 34 H 4.434328 4.971936 4.928769 0.000000 35 H 2.796839 7.125080 4.717779 3.514174 0.000000 36 H 7.807811 8.869783 8.520673 5.284899 5.202632 37 H 9.092617 8.522436 9.253449 5.682357 6.804526 38 H 11.008555 9.280831 10.903186 7.064040 8.938006 39 H 9.466653 7.469476 9.521434 5.036247 8.088720 40 H 7.143372 6.524416 7.583015 2.782022 5.629038 41 H 3.371755 5.126305 4.134055 3.185813 4.516150 42 H 3.388259 7.770919 4.649065 6.937123 6.028608 43 H 2.134515 7.860055 3.940527 6.556666 4.534257 44 H 2.800381 5.164848 2.692443 3.631339 2.578343 45 H 4.099475 4.605473 3.797852 2.526538 3.094271 46 H 4.286219 7.322349 6.177442 2.623555 3.062857 47 H 4.442085 8.547885 6.759150 3.892451 2.515607 48 H 3.110489 7.778997 5.647616 3.726507 2.483383 36 37 38 39 40 36 H 0.000000 37 H 2.306062 0.000000 38 H 4.709447 2.464156 0.000000 39 H 6.293749 4.960369 4.302607 0.000000 40 H 4.753155 4.298467 4.959907 2.479028 0.000000 41 H 8.256936 8.865009 10.170209 7.447771 5.534638 42 H 11.071761 12.230009 13.936279 11.669897 9.564959 43 H 9.658078 11.096516 13.090826 11.580204 9.260647 44 H 5.958935 7.007424 8.970678 8.259720 6.070000 45 H 4.833578 5.473669 7.275666 6.599338 4.538152 46 H 5.803849 6.862797 8.440917 6.356848 4.012304 47 H 5.385276 6.968408 8.867968 7.529260 5.134276 48 H 6.709280 8.105808 9.919612 8.074135 5.683571 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.956910 2.528870 0.000000 44 H 4.485754 5.967902 4.507550 0.000000 45 H 4.552477 7.169649 6.067113 1.777907 0.000000 46 H 3.519889 6.476108 6.124007 4.754475 4.378320 47 H 4.895143 6.910001 6.019955 4.914650 4.848929 48 H 3.519414 5.182205 4.619888 4.441552 4.752979 46 47 48 46 H 0.000000 47 H 1.776373 0.000000 48 H 1.776223 1.772781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357542 0.0722603 0.0650760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7817428532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.002344 0.001072 -0.000886 Rot= 1.000000 -0.000028 -0.000022 0.000058 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2367 52. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2768 372. Error on total polarization charges = 0.01081 SCF Done: E(RM062X) = -1794.88315472 A.U. after 8 cycles NFock= 8 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 0.000011438 0.000042965 -0.000004011 2 9 0.000026842 -0.000010925 -0.000015408 3 9 0.000063350 -0.000015309 -0.000039264 4 8 0.000017232 -0.000050631 0.000025637 5 7 -0.000034200 0.000145286 -0.000013800 6 7 0.000031413 -0.000015483 0.000007566 7 7 0.000062698 0.000024850 -0.000008081 8 7 -0.000008687 0.000009144 0.000008312 9 7 -0.000017218 -0.000009016 0.000004765 10 6 -0.000025592 -0.000013688 0.000020176 11 6 -0.000028130 -0.000094390 0.000015415 12 6 -0.000026268 -0.000127223 -0.000038396 13 6 -0.000086418 0.000147486 -0.000064022 14 6 -0.000022563 -0.000058054 -0.000022387 15 6 0.000060170 0.000020733 0.000021377 16 6 0.000021525 -0.000016446 -0.000016802 17 6 -0.000006358 -0.000025800 -0.000039000 18 6 0.000023524 0.000002631 0.000019474 19 6 0.000058163 0.000011739 0.000004906 20 6 0.000020533 -0.000007608 0.000012321 21 6 0.000000806 0.000002342 -0.000068827 22 6 0.000073619 -0.000036904 -0.000003206 23 6 -0.000068607 0.000015518 0.000001837 24 6 0.000025400 -0.000021518 0.000049339 25 6 -0.000062440 0.000033674 0.000015329 26 6 -0.000016219 -0.000026046 0.000030583 27 6 0.000022940 0.000008241 -0.000027629 28 6 -0.000093162 0.000023296 0.000102566 29 6 0.000019782 -0.000010031 -0.000021919 30 6 0.000005851 -0.000000540 -0.000016746 31 6 -0.000028987 0.000001675 0.000069852 32 1 -0.000000089 0.000011200 -0.000004233 33 1 -0.000010085 0.000015343 0.000013706 34 1 0.000018904 0.000000966 0.000006605 35 1 -0.000010318 -0.000002922 0.000000781 36 1 0.000006148 0.000000299 -0.000007447 37 1 -0.000002031 -0.000004901 -0.000006862 38 1 0.000007716 -0.000002745 -0.000011313 39 1 -0.000013342 0.000006584 0.000011665 40 1 -0.000011833 0.000007646 -0.000001594 41 1 0.000010154 -0.000000127 -0.000010380 42 1 -0.000006691 0.000004192 0.000004385 43 1 0.000005386 -0.000000649 -0.000004022 44 1 -0.000001805 0.000018365 -0.000012258 45 1 0.000022519 0.000001983 0.000007033 46 1 -0.000016527 -0.000007247 -0.000010364 47 1 -0.000020651 -0.000005612 0.000002065 48 1 0.000002109 0.000007658 0.000012276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147486 RMS 0.000035489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076320 RMS 0.000017506 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= -3.91D-07 DEPred=-5.55D-07 R= 7.05D-01 Trust test= 7.05D-01 RLast= 9.36D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00112 0.00287 0.00305 0.00743 0.00974 Eigenvalues --- 0.01071 0.01108 0.01257 0.01573 0.01641 Eigenvalues --- 0.01742 0.01794 0.01872 0.02094 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02197 Eigenvalues --- 0.02207 0.02209 0.02215 0.02216 0.02233 Eigenvalues --- 0.02243 0.02253 0.02262 0.02268 0.02272 Eigenvalues --- 0.02376 0.02457 0.02502 0.02540 0.03004 Eigenvalues --- 0.03678 0.04449 0.04716 0.05030 0.05462 Eigenvalues --- 0.05578 0.05657 0.05691 0.05857 0.06373 Eigenvalues --- 0.07036 0.08018 0.08526 0.09411 0.12690 Eigenvalues --- 0.15678 0.15732 0.15983 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16024 0.16160 0.16415 0.17239 Eigenvalues --- 0.18591 0.19065 0.20809 0.22022 0.22357 Eigenvalues --- 0.22498 0.22887 0.23417 0.23559 0.23777 Eigenvalues --- 0.24291 0.24548 0.24731 0.24811 0.24969 Eigenvalues --- 0.25005 0.25011 0.25196 0.25564 0.25979 Eigenvalues --- 0.26452 0.28630 0.29023 0.29701 0.30633 Eigenvalues --- 0.31401 0.32967 0.34018 0.34493 0.34563 Eigenvalues --- 0.34598 0.34674 0.34823 0.35055 0.35348 Eigenvalues --- 0.35378 0.35493 0.35533 0.35548 0.35572 Eigenvalues --- 0.35631 0.35722 0.35786 0.36074 0.36521 Eigenvalues --- 0.37846 0.39454 0.39978 0.41914 0.42552 Eigenvalues --- 0.43169 0.43335 0.44792 0.45792 0.46685 Eigenvalues --- 0.46720 0.46917 0.46985 0.47238 0.47547 Eigenvalues --- 0.47743 0.48112 0.50094 0.51570 0.52703 Eigenvalues --- 0.53285 0.53748 0.54380 0.56786 0.60251 Eigenvalues --- 0.64481 0.66558 1.29711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.06964761D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27418 -0.03132 -0.00306 -0.14659 -0.24439 RFO-DIIS coefs: 0.09569 0.04737 -0.00594 0.00210 0.01195 Iteration 1 RMS(Cart)= 0.00151331 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27696 -0.00002 0.00004 -0.00010 -0.00005 3.27691 R2 3.24455 -0.00000 -0.00004 0.00002 -0.00002 3.24453 R3 2.55769 -0.00003 -0.00002 -0.00004 -0.00006 2.55763 R4 2.53960 0.00008 -0.00003 0.00012 0.00009 2.53969 R5 2.65589 0.00006 0.00000 0.00010 0.00010 2.65600 R6 1.84170 0.00000 -0.00006 0.00004 -0.00002 1.84169 R7 2.54746 0.00003 -0.00007 0.00011 0.00004 2.54749 R8 2.54198 -0.00005 0.00008 -0.00013 -0.00006 2.54192 R9 2.73979 0.00004 0.00007 0.00006 0.00012 2.73992 R10 2.49369 -0.00001 -0.00002 -0.00000 -0.00002 2.49367 R11 2.56908 0.00000 0.00008 -0.00004 0.00004 2.56912 R12 2.49576 0.00005 -0.00005 0.00012 0.00008 2.49584 R13 2.45996 0.00001 0.00003 0.00001 0.00004 2.46000 R14 2.61011 -0.00000 0.00001 0.00000 0.00001 2.61012 R15 2.18821 -0.00001 0.00005 -0.00002 0.00002 2.18823 R16 2.04232 0.00000 -0.00001 0.00002 0.00000 2.04232 R17 2.04376 0.00000 -0.00001 0.00001 0.00000 2.04376 R18 2.92956 -0.00005 0.00014 -0.00021 -0.00007 2.92949 R19 2.06201 0.00001 -0.00007 0.00007 -0.00000 2.06201 R20 2.06250 0.00000 -0.00003 0.00002 -0.00001 2.06249 R21 2.94782 -0.00002 0.00013 -0.00001 0.00012 2.94794 R22 2.88021 -0.00008 0.00010 -0.00028 -0.00019 2.88002 R23 2.90016 -0.00003 -0.00002 -0.00010 -0.00011 2.90005 R24 2.84730 -0.00003 -0.00011 0.00003 -0.00008 2.84722 R25 2.06540 0.00001 -0.00008 0.00006 -0.00003 2.06538 R26 2.06366 -0.00001 -0.00000 -0.00003 -0.00004 2.06362 R27 2.06353 0.00002 -0.00005 0.00008 0.00002 2.06355 R28 2.06415 -0.00001 0.00001 -0.00003 -0.00002 2.06413 R29 2.58329 0.00000 0.00004 -0.00003 0.00001 2.58330 R30 2.04071 -0.00001 0.00002 -0.00003 -0.00001 2.04070 R31 2.78586 0.00001 0.00002 0.00001 0.00004 2.78590 R32 2.71760 0.00003 -0.00010 0.00012 0.00001 2.71762 R33 2.64774 -0.00005 0.00011 -0.00014 -0.00003 2.64770 R34 2.64663 -0.00006 0.00012 -0.00017 -0.00006 2.64657 R35 2.61889 0.00005 -0.00003 0.00009 0.00007 2.61895 R36 2.04972 -0.00000 -0.00003 0.00001 -0.00002 2.04970 R37 2.64583 -0.00007 0.00012 -0.00018 -0.00006 2.64577 R38 2.04852 -0.00001 0.00001 -0.00003 -0.00003 2.04849 R39 2.64396 -0.00004 0.00007 -0.00010 -0.00003 2.64393 R40 2.62090 0.00005 -0.00003 0.00010 0.00007 2.62097 R41 2.04878 -0.00002 0.00002 -0.00005 -0.00004 2.04874 R42 2.04811 -0.00000 -0.00002 0.00001 -0.00001 2.04810 R43 2.63484 0.00001 0.00003 0.00000 0.00003 2.63487 R44 2.63599 -0.00002 -0.00001 -0.00004 -0.00006 2.63593 R45 2.62001 -0.00005 0.00003 -0.00010 -0.00007 2.61993 R46 2.04523 0.00000 0.00002 0.00000 0.00002 2.04524 R47 2.61817 -0.00001 0.00006 -0.00005 0.00001 2.61818 R48 2.62923 -0.00000 -0.00004 0.00002 -0.00002 2.62921 R49 2.04714 -0.00000 0.00002 -0.00002 0.00001 2.04715 R50 2.61676 0.00002 0.00001 0.00004 0.00005 2.61681 R51 2.04770 -0.00000 -0.00001 -0.00000 -0.00001 2.04768 A1 1.56253 -0.00001 -0.00005 0.00001 -0.00004 1.56249 A2 1.86815 0.00003 0.00015 0.00007 0.00022 1.86837 A3 1.91402 -0.00000 0.00010 -0.00013 -0.00003 1.91399 A4 2.11210 -0.00003 -0.00019 0.00002 -0.00017 2.11193 A5 2.25513 0.00003 0.00008 0.00007 0.00015 2.25528 A6 1.79090 0.00000 -0.00014 0.00018 0.00004 1.79093 A7 1.78726 -0.00002 -0.00011 0.00008 -0.00003 1.78722 A8 1.95434 0.00000 -0.00017 0.00014 -0.00002 1.95432 A9 2.00613 0.00000 0.00016 -0.00017 -0.00001 2.00612 A10 2.12419 0.00001 -0.00011 0.00016 0.00006 2.12425 A11 2.15284 -0.00001 -0.00005 0.00001 -0.00004 2.15280 A12 1.92645 0.00001 -0.00001 0.00004 0.00003 1.92649 A13 2.14316 -0.00001 -0.00009 -0.00000 -0.00010 2.14307 A14 2.21354 -0.00001 0.00010 -0.00004 0.00006 2.21360 A15 1.94479 0.00002 -0.00014 0.00011 -0.00004 1.94475 A16 1.90221 -0.00001 0.00023 -0.00020 0.00003 1.90224 A17 1.86022 -0.00002 0.00001 -0.00019 -0.00018 1.86004 A18 1.93274 -0.00000 0.00021 -0.00006 0.00014 1.93288 A19 1.91810 0.00000 -0.00013 0.00013 -0.00000 1.91809 A20 1.90402 0.00001 -0.00018 0.00022 0.00004 1.90406 A21 1.91251 -0.00000 -0.00014 0.00006 -0.00009 1.91243 A22 1.93192 -0.00002 -0.00020 0.00005 -0.00015 1.93176 A23 1.86744 0.00000 0.00017 -0.00014 0.00003 1.86747 A24 1.91936 0.00001 0.00004 0.00007 0.00011 1.91947 A25 1.90664 -0.00000 0.00008 -0.00005 0.00003 1.90667 A26 1.92517 0.00001 0.00005 0.00002 0.00007 1.92524 A27 1.93813 0.00002 -0.00010 0.00011 0.00001 1.93814 A28 1.92765 -0.00004 -0.00062 0.00033 -0.00029 1.92736 A29 1.88692 0.00000 0.00030 -0.00022 0.00008 1.88701 A30 1.91057 0.00001 0.00031 -0.00009 0.00022 1.91079 A31 1.90976 -0.00001 0.00002 -0.00004 -0.00002 1.90975 A32 1.88997 0.00001 0.00010 -0.00010 -0.00000 1.88996 A33 1.91739 0.00003 0.00010 0.00015 0.00025 1.91764 A34 1.92426 -0.00001 -0.00010 -0.00004 -0.00014 1.92412 A35 1.92891 -0.00002 -0.00003 -0.00012 -0.00015 1.92876 A36 1.89978 -0.00001 -0.00001 0.00001 0.00000 1.89979 A37 1.89913 -0.00000 0.00005 0.00001 0.00005 1.89918 A38 1.89381 0.00001 -0.00000 -0.00001 -0.00002 1.89379 A39 1.98788 0.00001 0.00012 -0.00008 0.00005 1.98793 A40 2.13730 -0.00003 0.00020 -0.00021 -0.00002 2.13728 A41 2.15780 0.00002 -0.00029 0.00028 -0.00002 2.15778 A42 1.92591 0.00002 -0.00002 0.00007 0.00006 1.92597 A43 2.10945 -0.00001 0.00000 -0.00002 -0.00002 2.10943 A44 2.24757 -0.00001 0.00001 -0.00005 -0.00003 2.24754 A45 1.99404 -0.00002 0.00010 -0.00015 -0.00005 1.99399 A46 2.08483 0.00001 -0.00006 0.00008 0.00002 2.08485 A47 2.20424 0.00001 -0.00004 0.00007 0.00003 2.20427 A48 2.11049 0.00002 0.00001 0.00007 0.00009 2.11058 A49 2.09080 -0.00000 -0.00008 0.00004 -0.00004 2.09076 A50 2.08189 -0.00002 0.00006 -0.00011 -0.00005 2.08184 A51 2.10513 0.00001 -0.00004 0.00007 0.00003 2.10516 A52 2.09825 -0.00001 0.00007 -0.00009 -0.00002 2.09823 A53 2.07966 -0.00000 -0.00002 0.00002 -0.00001 2.07966 A54 2.08629 0.00001 -0.00006 0.00006 0.00000 2.08629 A55 2.10269 0.00000 -0.00005 0.00004 -0.00000 2.10269 A56 2.09417 -0.00001 0.00011 -0.00010 0.00000 2.09417 A57 2.09016 0.00002 -0.00007 0.00008 0.00001 2.09017 A58 2.09122 0.00000 -0.00007 0.00006 -0.00001 2.09121 A59 2.10180 -0.00002 0.00013 -0.00013 -0.00000 2.10180 A60 2.08652 0.00001 -0.00010 0.00007 -0.00002 2.08650 A61 2.09382 -0.00001 0.00011 -0.00010 0.00002 2.09383 A62 2.10284 0.00000 -0.00002 0.00002 0.00001 2.10285 A63 2.10468 0.00001 0.00000 0.00004 0.00005 2.10473 A64 2.08387 -0.00002 0.00001 -0.00011 -0.00010 2.08377 A65 2.09461 0.00001 -0.00001 0.00007 0.00005 2.09466 A66 2.10655 0.00001 0.00005 0.00001 0.00006 2.10661 A67 2.12967 -0.00002 0.00001 -0.00010 -0.00009 2.12957 A68 2.04657 0.00001 -0.00005 0.00008 0.00003 2.04660 A69 2.08801 -0.00001 0.00005 -0.00008 -0.00002 2.08798 A70 2.09480 0.00002 -0.00003 0.00011 0.00008 2.09487 A71 2.10037 -0.00001 -0.00002 -0.00003 -0.00005 2.10032 A72 2.06795 -0.00001 0.00002 -0.00004 -0.00003 2.06792 A73 2.07387 -0.00001 0.00006 -0.00006 0.00001 2.07387 A74 2.14137 0.00002 -0.00008 0.00010 0.00002 2.14139 A75 2.06238 -0.00001 0.00006 -0.00006 0.00000 2.06238 A76 2.09760 0.00001 -0.00005 0.00008 0.00002 2.09763 A77 2.12320 -0.00000 -0.00001 -0.00002 -0.00002 2.12318 A78 2.07884 0.00000 -0.00004 0.00003 -0.00001 2.07883 A79 2.12373 -0.00001 0.00001 -0.00004 -0.00004 2.12370 A80 2.08061 0.00001 0.00004 0.00001 0.00005 2.08065 A81 2.07846 0.00000 -0.00004 0.00001 -0.00003 2.07844 A82 2.05545 0.00001 -0.00003 0.00007 0.00004 2.05550 A83 2.14920 -0.00002 0.00006 -0.00008 -0.00002 2.14919 A84 3.14191 -0.00003 0.00032 -0.00052 -0.00020 3.14171 A85 3.14147 0.00003 -0.00048 0.00099 0.00050 3.14197 D1 0.00021 -0.00002 -0.00065 0.00017 -0.00048 -0.00027 D2 3.12051 -0.00001 0.00065 -0.00056 0.00010 3.12060 D3 0.00678 0.00002 0.00052 -0.00009 0.00043 0.00721 D4 -3.11258 0.00000 0.00033 -0.00020 0.00013 -3.11244 D5 1.23925 -0.00001 0.00022 -0.00041 -0.00019 1.23906 D6 -0.88054 -0.00000 0.00039 -0.00056 -0.00017 -0.88071 D7 -2.97876 -0.00001 0.00034 -0.00052 -0.00019 -2.97895 D8 0.00583 0.00000 0.00012 -0.00001 0.00011 0.00594 D9 3.08633 -0.00001 0.00016 -0.00068 -0.00051 3.08581 D10 -0.00704 -0.00000 -0.00004 -0.00004 -0.00008 -0.00712 D11 -3.14039 0.00000 0.00006 0.00011 0.00017 -3.14023 D12 -3.08104 0.00001 -0.00007 0.00070 0.00062 -3.08042 D13 0.06879 0.00002 0.00003 0.00084 0.00087 0.06966 D14 -1.57136 0.00001 -0.00010 0.00027 0.00017 -1.57119 D15 2.57377 0.00000 -0.00042 0.00042 -0.00000 2.57377 D16 0.52115 0.00001 -0.00034 0.00037 0.00003 0.52119 D17 1.49595 -0.00001 -0.00005 -0.00054 -0.00059 1.49536 D18 -0.64210 -0.00001 -0.00038 -0.00039 -0.00077 -0.64287 D19 -2.69472 -0.00001 -0.00029 -0.00044 -0.00073 -2.69545 D20 -0.00294 -0.00001 -0.00017 0.00006 -0.00011 -0.00305 D21 3.13182 -0.00000 0.00005 -0.00008 -0.00002 3.13179 D22 -0.00109 0.00000 0.00014 -0.00008 0.00006 -0.00103 D23 -3.13572 -0.00000 -0.00008 0.00006 -0.00002 -3.13574 D24 0.00481 -0.00000 -0.00006 0.00007 0.00001 0.00482 D25 3.13775 -0.00001 -0.00017 -0.00008 -0.00025 3.13750 D26 -0.00715 0.00002 0.00059 -0.00020 0.00039 -0.00676 D27 -3.12716 0.00001 -0.00074 0.00055 -0.00020 -3.12735 D28 0.01272 -0.00000 -0.00017 0.00013 -0.00005 0.01267 D29 3.14144 -0.00000 -0.00032 0.00010 -0.00022 3.14123 D30 0.94948 0.00000 0.00054 -0.00063 -0.00009 0.94939 D31 3.07681 -0.00002 0.00022 -0.00049 -0.00026 3.07654 D32 -1.09118 -0.00000 0.00036 -0.00046 -0.00009 -1.09127 D33 3.06987 0.00000 0.00088 -0.00086 0.00002 3.06990 D34 -1.08598 -0.00002 0.00056 -0.00072 -0.00015 -1.08613 D35 1.02922 -0.00000 0.00071 -0.00069 0.00002 1.02924 D36 -1.10848 0.00001 0.00071 -0.00054 0.00016 -1.10832 D37 1.01885 -0.00001 0.00039 -0.00040 -0.00001 1.01884 D38 3.13405 0.00001 0.00053 -0.00037 0.00016 3.13421 D39 -1.01101 -0.00000 0.00029 0.00007 0.00036 -1.01065 D40 1.11200 -0.00000 0.00019 0.00026 0.00044 1.11244 D41 -3.10624 -0.00001 0.00013 0.00019 0.00032 -3.10592 D42 -3.12676 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0.00051 0.00112 3.09400 D61 -1.09660 0.00001 0.00060 0.00059 0.00120 -1.09540 D62 0.99704 -0.00000 0.00051 0.00048 0.00099 0.99803 D63 2.35514 -0.00002 -0.00276 -0.00007 -0.00283 2.35231 D64 -0.80985 -0.00001 -0.00132 -0.00088 -0.00220 -0.81204 D65 -1.78883 -0.00001 -0.00308 0.00022 -0.00287 -1.79169 D66 1.32938 0.00000 -0.00164 -0.00059 -0.00223 1.32715 D67 0.29205 -0.00001 -0.00283 0.00007 -0.00276 0.28929 D68 -2.87293 0.00000 -0.00138 -0.00074 -0.00213 -2.87506 D69 -0.01233 -0.00002 -0.00032 0.00000 -0.00031 -0.01264 D70 -3.14002 -0.00001 -0.00016 0.00003 -0.00013 -3.14015 D71 3.10478 0.00000 -0.00011 0.00012 0.00001 3.10480 D72 -0.02291 0.00001 0.00005 0.00015 0.00020 -0.02271 D73 2.85886 0.00001 0.00062 0.00025 0.00088 2.85973 D74 -0.28385 0.00001 0.00063 0.00022 0.00086 -0.28300 D75 -0.29729 0.00000 0.00046 0.00022 0.00068 -0.29661 D76 2.84319 0.00000 0.00047 0.00019 0.00066 2.84385 D77 3.12897 0.00000 -0.00000 0.00008 0.00008 3.12906 D78 -0.03096 0.00000 0.00013 0.00001 0.00014 -0.03083 D79 -0.01151 0.00000 -0.00001 0.00012 0.00010 -0.01141 D80 3.11174 0.00000 0.00012 0.00004 0.00016 3.11189 D81 -3.13247 -0.00000 -0.00002 -0.00003 -0.00006 -3.13253 D82 0.00116 -0.00000 -0.00001 -0.00001 -0.00003 0.00113 D83 0.00803 -0.00000 -0.00001 -0.00006 -0.00008 0.00795 D84 -3.14153 -0.00000 -0.00000 -0.00005 -0.00005 -3.14158 D85 0.00706 -0.00000 0.00003 -0.00008 -0.00004 0.00702 D86 3.13941 -0.00000 0.00007 -0.00011 -0.00004 3.13937 D87 -3.11638 -0.00000 -0.00010 0.00000 -0.00010 -3.11647 D88 0.01597 -0.00000 -0.00005 -0.00004 -0.00009 0.01587 D89 3.13871 -0.00000 0.00002 -0.00009 -0.00007 3.13864 D90 0.00094 -0.00000 -0.00003 -0.00002 -0.00005 0.00089 D91 0.00632 -0.00000 -0.00002 -0.00005 -0.00008 0.00624 D92 -3.13145 -0.00000 -0.00007 0.00002 -0.00005 -3.13150 D93 3.14105 0.00000 -0.00004 0.00015 0.00010 3.14115 D94 0.00306 0.00000 -0.00003 0.00008 0.00005 0.00312 D95 -0.00437 0.00000 0.00000 0.00008 0.00008 -0.00429 D96 3.14084 0.00000 0.00002 0.00001 0.00003 3.14086 D97 -0.00018 -0.00000 0.00002 -0.00003 -0.00001 -0.00019 D98 -3.13376 -0.00000 0.00001 -0.00005 -0.00004 -3.13380 D99 3.13779 0.00000 0.00000 0.00003 0.00003 3.13782 D100 0.00420 0.00000 -0.00001 0.00002 0.00001 0.00421 D101 -3.11132 0.00000 -0.00004 0.00015 0.00011 -3.11121 D102 0.02585 0.00000 0.00003 0.00012 0.00016 0.02600 D103 0.00066 -0.00000 0.00017 -0.00024 -0.00007 0.00060 D104 3.13782 -0.00000 0.00024 -0.00026 -0.00002 3.13781 D105 -0.01919 -0.00000 0.00010 -0.00021 -0.00012 -0.01931 D106 3.10972 -0.00000 -0.00003 -0.00003 -0.00005 3.10966 D107 -3.13075 0.00000 -0.00012 0.00018 0.00006 -3.13069 D108 -0.00184 0.00000 -0.00024 0.00036 0.00012 -0.00172 D109 3.14028 -0.00000 -0.00002 0.00003 0.00001 3.14029 D110 0.00092 -0.00000 -0.00002 -0.00004 -0.00006 0.00086 D111 0.00314 0.00000 -0.00009 0.00005 -0.00004 0.00309 D112 -3.13623 -0.00000 -0.00009 -0.00001 -0.00010 -3.13633 D113 -3.14072 0.00000 -0.00007 0.00014 0.00007 -3.14066 D114 0.00039 -0.00000 -0.00003 -0.00001 -0.00004 0.00035 D115 -0.00136 0.00000 -0.00007 0.00020 0.00013 -0.00124 D116 3.13975 0.00000 -0.00003 0.00005 0.00002 3.13977 D117 0.00021 -0.00000 0.00001 -0.00009 -0.00007 0.00013 D118 3.14064 -0.00000 0.00001 -0.00014 -0.00012 3.14051 D119 -3.14090 0.00000 -0.00003 0.00007 0.00004 -3.14086 D120 -0.00047 -0.00000 -0.00003 0.00001 -0.00001 -0.00048 D121 3.13048 -0.00000 0.00003 -0.00002 0.00001 3.13049 D122 0.00141 -0.00000 0.00015 -0.00020 -0.00005 0.00137 D123 -0.00998 0.00000 0.00003 0.00003 0.00006 -0.00992 D124 -3.13904 -0.00000 0.00015 -0.00015 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.008622 0.000006 NO RMS Displacement 0.001513 0.000004 NO Predicted change in Energy=-2.448488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963504 7.946392 6.665063 2 9 0 -2.010007 10.803892 2.889874 3 9 0 2.351360 9.526836 -0.056651 4 8 0 1.107166 8.410499 4.443663 5 7 0 1.134222 11.171610 5.056878 6 7 0 2.184105 10.902860 5.858643 7 7 0 2.699131 12.559430 4.411847 8 7 0 -0.483163 7.356240 6.490915 9 7 0 3.712848 4.224353 12.038698 10 6 0 3.095314 11.759134 5.436961 11 6 0 1.459752 12.155517 4.199369 12 6 0 -0.086320 10.393256 5.138477 13 6 0 -0.044596 9.172836 4.183482 14 6 0 -1.330322 8.308593 4.366606 15 6 0 -1.304365 7.080280 3.446993 16 6 0 -1.463565 7.861055 5.799107 17 6 0 -2.195075 7.254487 8.035698 18 6 0 -0.876192 7.012573 7.769658 19 6 0 2.938031 4.697709 11.320042 20 6 0 0.107344 6.423854 8.696718 21 6 0 -0.142564 6.372570 10.074400 22 6 0 0.780059 5.804314 10.938429 23 6 0 1.975674 5.285160 10.427348 24 6 0 2.241802 5.338494 9.054822 25 6 0 1.309511 5.905810 8.198883 26 6 0 0.061962 9.664228 2.744774 27 6 0 1.175983 9.352031 1.966573 28 6 0 1.266858 9.840809 0.672367 29 6 0 0.288078 10.639646 0.103680 30 6 0 -0.828248 10.957135 0.871002 31 6 0 -0.918899 10.467527 2.163138 32 1 0 4.076259 11.812533 5.887422 33 1 0 0.770529 12.539607 3.459698 34 1 0 0.972414 7.973872 5.304477 35 1 0 -2.195202 8.929414 4.119414 36 1 0 -2.751727 7.049057 8.937976 37 1 0 -1.056181 6.794020 10.479568 38 1 0 0.585278 5.767702 12.004171 39 1 0 3.170321 4.934848 8.667138 40 1 0 1.504674 5.944566 7.133497 41 1 0 1.965828 8.734712 2.374532 42 1 0 0.401590 11.000846 -0.911306 43 1 0 -1.627166 11.578233 0.483540 44 1 0 -0.934966 11.038100 4.904758 45 1 0 -0.170233 10.053333 6.172215 46 1 0 -0.416452 6.479554 3.654961 47 1 0 -2.192242 6.466251 3.611535 48 1 0 -1.284469 7.387234 2.398908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829753 0.000000 3 F 8.713612 5.416125 0.000000 4 O 4.660512 4.226033 4.800735 0.000000 5 N 5.457074 3.836314 5.507712 2.828515 0.000000 6 N 5.990734 5.139451 6.075534 3.061670 1.348075 7 N 7.643464 5.251124 5.411566 4.443983 2.188846 8 N 2.555523 5.213929 7.457656 2.798544 4.385139 9 N 9.343619 12.638924 13.276576 9.055273 10.181332 10 C 7.263230 5.784846 5.976320 4.019045 2.082193 11 C 6.584951 3.947265 5.081204 3.769503 1.345126 12 C 4.073794 2.987543 5.803648 2.416299 1.449902 13 C 4.022739 2.862971 4.883099 1.405492 2.479421 14 C 2.842776 2.978125 5.882526 2.440834 3.840224 15 C 3.722750 3.830614 5.623655 2.928877 5.027666 16 C 1.734065 4.174030 7.184593 2.957664 4.273076 17 C 1.716932 6.253962 9.556138 5.014368 5.941502 18 C 2.539492 6.282669 8.831180 4.117057 5.357102 19 C 8.188461 11.525463 12.373108 8.026299 9.186531 20 C 3.984451 7.575443 9.554348 4.799466 6.069934 21 C 4.696616 8.645310 10.899875 6.117204 7.059498 22 C 6.071607 9.877220 11.714007 7.005797 7.970316 23 C 6.755178 10.156553 11.315794 6.806360 8.012508 24 C 6.293432 9.271194 10.028616 5.655740 7.157900 25 C 4.977473 7.949590 9.074752 4.518417 6.134458 26 C 5.241476 2.369165 3.620526 2.355952 2.961042 27 C 6.417709 3.620900 2.346381 2.650885 3.586447 28 C 7.576093 4.072187 1.343947 4.036578 4.583946 29 C 7.802445 3.615390 2.349721 4.947267 5.053030 30 C 6.869864 2.344329 3.607798 4.795319 4.628050 31 C 5.550123 1.353441 4.062876 3.679279 3.617287 32 H 8.069079 6.858956 6.597855 4.740652 3.123486 33 H 6.731641 3.326978 4.892906 4.258056 2.134168 34 H 4.164540 4.768035 5.749338 0.974578 3.211389 35 H 2.834951 2.249386 6.202231 3.358578 4.122056 36 H 2.452793 7.157407 10.634106 6.078111 6.867239 37 H 4.417725 8.636685 11.405768 6.612506 7.305254 38 H 6.771013 10.731688 12.755923 8.026084 8.818642 39 H 7.120499 9.729247 9.892499 5.845896 7.488450 40 H 4.918471 7.346725 8.077609 3.670702 5.636628 41 H 6.582432 4.511578 2.585875 2.263562 3.718201 42 H 8.834869 4.505947 2.589352 5.990277 6.015408 43 H 7.292962 2.556681 4.508737 5.761396 5.357801 44 H 4.095400 2.295719 6.139987 3.359642 2.079063 45 H 3.533336 3.836909 6.740505 2.705281 2.048444 46 H 4.207113 4.671689 5.542813 2.583024 5.136668 47 H 3.479899 4.401038 6.592958 3.919009 5.940942 48 H 4.618646 3.527181 4.881283 3.308779 5.218849 6 7 8 9 10 6 N 0.000000 7 N 2.258914 0.000000 8 N 4.482476 6.443811 0.000000 9 N 9.226733 11.343280 7.628441 0.000000 10 C 1.319592 1.359520 5.770770 10.036792 0.000000 11 C 2.201596 1.320739 5.662081 11.376946 2.088975 12 C 2.435808 3.602643 3.348139 10.005103 3.475271 13 C 3.281196 4.364539 2.969278 10.015503 4.256663 14 C 4.616014 5.857316 2.477366 10.048660 5.712981 15 C 5.709430 6.854197 3.164805 10.351142 6.723751 16 C 4.749907 6.428627 1.301778 8.885570 6.009122 17 C 6.101427 8.076384 2.308106 7.753017 7.418456 18 C 5.305821 7.404422 1.381218 6.859895 6.613938 19 C 8.300554 10.468376 6.487898 1.157961 9.192339 20 C 5.694655 7.919770 2.466497 5.385749 6.929587 21 C 6.611319 8.855336 3.731619 4.830890 7.810555 22 C 7.332854 9.587007 4.876944 3.508294 8.431277 23 C 7.243967 9.467029 5.082397 2.596061 8.250447 24 C 6.417247 8.596992 4.250923 3.508391 7.419030 25 C 5.586784 7.780960 2.869596 4.831926 6.714068 26 C 3.966595 4.256288 4.433683 11.370939 4.564836 27 C 4.309245 4.311236 5.215901 11.583457 4.639135 28 C 5.372779 4.840043 6.564386 12.912046 5.452026 29 C 6.064964 5.297080 7.223042 13.976040 6.130067 30 C 5.826986 5.248556 6.683483 13.808307 6.073346 31 C 4.845090 4.745828 5.347862 12.568094 5.338546 32 H 2.099662 2.152128 6.403988 9.775006 1.080749 33 H 3.229872 2.150928 6.134111 12.304469 3.150133 34 H 3.217804 4.980530 1.976817 8.180380 4.341942 35 H 5.108594 6.100576 3.321140 10.943386 6.142703 36 H 6.978289 8.975628 3.350948 7.706112 8.284311 37 H 6.981044 9.173852 4.068635 5.637172 8.204581 38 H 8.166616 10.403813 5.836181 3.487809 9.237195 39 H 6.669140 8.744356 4.893570 3.488059 7.550532 40 H 5.164452 7.251933 2.521355 5.647669 6.262393 41 H 4.109444 4.395094 4.984210 10.807013 4.449869 42 H 7.001369 6.003652 8.298121 14.986257 6.937698 43 H 6.623718 5.925470 7.431186 14.700918 6.846235 44 H 3.264473 3.970399 4.034366 10.905156 4.128715 45 H 2.522484 4.196745 2.733826 9.136244 3.756880 46 H 5.584330 6.873473 2.969119 9.613745 6.586501 47 H 6.624606 7.854480 3.464660 10.531537 7.700977 48 H 6.029959 6.831736 4.169842 11.309401 6.893895 11 12 13 14 15 11 C 0.000000 12 C 2.525436 0.000000 13 C 3.340614 1.550219 0.000000 14 C 4.755135 2.547380 1.559982 0.000000 15 C 5.827903 3.914150 2.551123 1.534639 0.000000 16 C 5.435747 2.957241 2.518826 1.506686 2.483424 17 C 7.217706 4.763676 4.810841 3.914227 4.677598 18 C 6.682326 4.356149 4.268366 3.669696 4.344347 19 C 10.416727 8.932956 8.936068 8.922309 9.255240 20 C 7.409933 5.334297 5.286708 4.936496 5.475712 21 C 8.397970 6.366507 6.523343 6.143116 6.765587 22 C 9.285187 7.446370 7.593175 7.342613 7.880008 23 C 9.287395 7.636531 7.627672 7.536800 7.918741 24 C 8.405880 6.805036 6.607552 6.600070 6.859800 25 C 7.421423 5.608172 5.350748 5.237215 5.549070 26 C 3.205649 2.506648 1.524042 2.531115 3.006119 27 C 3.595197 3.569109 2.537048 3.623602 3.674864 28 C 4.223130 4.699195 3.807103 4.768693 4.682975 29 C 4.521654 5.054707 4.348217 5.121090 5.136410 30 C 4.212967 4.368039 3.843222 4.414306 4.678934 31 C 3.557179 3.090526 2.553903 3.112160 3.642845 32 H 3.132613 4.461202 5.181973 6.619788 7.569744 33 H 1.081512 2.856451 3.538847 4.810149 5.840343 34 H 4.352576 2.646109 1.930920 2.508831 3.071234 35 H 4.875739 2.762012 2.165286 1.092950 2.159870 36 H 8.140448 5.720511 5.868918 4.950176 5.678620 37 H 8.632293 6.513246 6.806083 6.303760 7.042773 38 H 10.123430 8.305693 8.553061 8.273938 8.861089 39 H 8.661701 7.269894 6.956968 7.080432 7.202472 40 H 6.869283 5.128568 4.639456 4.613189 4.771882 41 H 3.909993 3.821187 2.739718 3.874860 3.818570 42 H 5.345275 6.099762 5.431166 6.172852 6.105399 43 H 4.865152 5.044485 4.688287 5.084965 5.396095 44 H 2.735118 1.091168 2.189110 2.810003 4.233896 45 H 3.311820 1.091422 2.178558 2.765890 4.189527 46 H 6.002756 4.198437 2.769726 2.164944 1.092022 47 H 6.786042 4.710396 3.502158 2.169623 1.091985 48 H 5.788691 4.239926 2.812538 2.173210 1.092291 16 17 18 19 20 16 C 0.000000 17 C 2.430097 0.000000 18 C 2.224411 1.367023 0.000000 19 C 7.737024 6.608541 5.701940 0.000000 20 C 3.595754 2.535357 1.474236 4.227789 0.000000 21 C 4.715800 3.024382 2.501929 3.721135 1.401105 22 C 5.972994 4.402303 3.774144 2.455005 2.421083 23 C 6.315395 5.195516 4.263849 1.438100 2.789689 24 C 5.540102 4.939182 3.765112 2.454907 2.421188 25 C 4.155942 3.758681 2.487258 3.721992 1.400505 26 C 3.861038 6.236582 5.758548 10.318591 6.776999 27 C 4.886567 7.252449 6.584853 10.595042 7.416944 28 C 6.136619 8.537721 7.934931 11.942248 8.798310 29 C 6.574702 8.974534 8.560281 12.966713 9.573184 30 C 5.854533 8.179895 7.946907 12.749420 9.092183 31 C 4.506731 6.814633 6.585712 11.489805 7.751911 32 H 6.805264 8.044905 7.149070 9.023838 7.258256 33 H 5.687957 7.593885 7.199692 11.312756 8.078900 34 H 2.488248 4.243827 3.227779 7.126284 3.828602 35 H 2.120861 4.259420 4.328781 9.803390 5.703617 36 H 3.488725 1.079892 2.209961 6.601244 2.936558 37 H 4.817805 2.735254 2.724660 4.588534 2.160873 38 H 6.861684 5.068498 4.649376 2.673642 3.405614 39 H 6.185563 5.879363 4.636451 2.673592 3.405853 40 H 3.776767 4.027158 2.685864 4.597426 2.150792 41 H 4.924604 7.180040 6.336421 9.862288 6.983126 42 H 7.639812 10.041253 9.638371 13.991746 10.646575 43 H 6.488408 8.720803 8.631150 13.623965 9.850505 44 H 3.342587 5.070147 4.941252 9.816136 6.062724 45 H 2.572547 3.925060 3.506626 8.052586 4.429817 46 H 2.757237 4.791125 4.174471 8.554589 5.069198 47 H 2.694795 4.493834 4.395503 9.427011 5.581127 48 H 3.437723 5.711412 5.399261 10.229843 6.521323 21 22 23 24 25 21 C 0.000000 22 C 1.385890 0.000000 23 C 2.407066 1.400079 0.000000 24 C 2.791783 2.429333 1.399106 0.000000 25 C 2.417427 2.792085 2.407289 1.386955 0.000000 26 C 8.037429 9.085735 9.047678 7.954896 6.740133 27 C 8.737999 9.655944 9.421447 8.215091 7.122918 28 C 10.119950 11.041843 10.789625 9.564878 8.493202 29 C 10.853970 11.874943 11.751452 10.584998 9.433177 30 C 10.304899 11.423278 11.461109 10.390824 9.153345 31 C 8.942005 10.081555 10.175099 9.153814 7.887033 32 H 8.057447 8.513301 8.223745 7.437125 6.920052 33 H 9.089575 10.064576 10.130525 9.237212 8.170535 34 H 5.153592 6.040314 5.871926 4.756222 3.573248 35 H 6.797987 8.069534 8.394452 7.545856 6.169866 36 H 2.925205 4.245551 5.260977 5.279679 4.283331 37 H 1.084656 2.135848 3.386965 3.876229 3.403960 38 H 2.149333 1.084014 2.156946 3.409832 3.876055 39 H 3.875905 3.409998 2.155977 1.084147 2.150498 40 H 3.397866 3.875854 3.392066 2.145266 1.083807 41 H 8.325443 9.128725 8.760557 7.499115 6.508187 42 H 11.933264 12.944628 12.794994 11.609147 10.477559 43 H 11.013064 12.183496 12.307012 11.285837 10.016335 44 H 7.008586 8.169394 8.489236 7.733071 6.498410 45 H 5.364312 6.455541 6.741406 6.029680 4.847574 46 H 6.426170 7.411916 7.281076 6.125914 4.894420 47 H 6.780751 7.934489 8.076002 7.110693 5.798287 48 H 7.826026 8.927000 8.916451 7.805966 6.524037 26 27 28 29 30 26 C 0.000000 27 C 1.394313 0.000000 28 C 2.403711 1.386409 0.000000 29 C 2.824525 2.432426 1.385480 0.000000 30 C 2.444402 2.791698 2.382248 1.391318 0.000000 31 C 1.394875 2.381492 2.718953 2.393279 1.384756 32 H 5.532271 5.462483 6.243174 7.012677 7.067556 33 H 3.046471 3.543227 3.911402 3.886575 3.429526 34 H 3.199735 3.616956 5.002859 5.884127 5.638966 35 H 2.743060 4.022216 4.969772 5.021722 4.066005 36 H 7.287778 8.326527 9.605373 10.008872 9.167819 37 H 8.325586 9.164992 10.529037 11.146969 10.474160 38 H 10.059484 10.674724 12.060868 12.862575 12.364292 39 H 8.191662 8.269610 9.571206 10.685731 10.631849 40 H 5.931121 6.198061 7.548740 8.540621 8.353874 41 H 2.150763 1.082297 2.146946 3.405934 3.873838 42 H 3.907533 3.405945 2.145319 1.083304 2.165880 43 H 3.410242 3.874663 3.380780 2.166425 1.083587 44 H 2.747166 3.991474 4.918807 4.970407 4.035980 45 H 3.457263 4.471191 5.688473 6.113994 5.417813 46 H 3.346561 3.692916 4.798691 5.514918 5.288547 47 H 4.007464 4.730599 5.656122 5.989512 5.434983 48 H 2.667809 3.178233 3.938305 4.280089 3.909837 31 32 33 34 35 31 C 0.000000 32 H 6.374239 0.000000 33 H 2.971320 4.165373 0.000000 34 H 4.434342 4.970814 4.928479 0.000000 35 H 2.796741 7.125268 4.718504 3.514430 0.000000 36 H 7.806640 8.866677 8.518448 5.284583 5.202307 37 H 9.092663 8.521456 9.253498 5.682325 6.805059 38 H 11.008943 9.281247 10.904176 7.064203 8.938505 39 H 9.467538 7.473292 9.524116 5.037256 8.088707 40 H 7.143903 6.526775 7.584876 2.783289 5.628774 41 H 3.371792 5.125162 4.133224 3.185958 4.516269 42 H 3.388263 7.770761 4.648610 6.937173 6.028458 43 H 2.134563 7.860400 3.940900 6.556727 4.534148 44 H 2.800409 5.165050 2.692849 3.631441 2.579053 45 H 4.099360 4.605277 3.797939 2.526414 3.094784 46 H 4.287415 7.321816 6.178292 2.623516 3.062921 47 H 4.441787 8.547309 6.759195 3.892817 2.514979 48 H 3.110858 7.777558 5.647587 3.725587 2.483525 36 37 38 39 40 36 H 0.000000 37 H 2.305738 0.000000 38 H 4.709461 2.464169 0.000000 39 H 6.293956 4.960317 4.302543 0.000000 40 H 4.753209 4.298342 4.959842 2.479105 0.000000 41 H 8.256848 8.865125 10.170497 7.448937 5.535822 42 H 11.071061 12.230065 13.936609 11.670852 9.565648 43 H 9.656892 11.096635 13.091300 11.581093 9.261132 44 H 5.956503 7.007525 8.971616 8.261874 6.071508 45 H 4.831068 5.473693 7.276616 6.601729 4.539972 46 H 5.804144 6.861735 8.439165 6.353973 4.009632 47 H 5.387361 6.969071 8.867860 7.527377 5.132598 48 H 6.710188 8.105621 9.918665 8.071559 5.681281 41 42 43 44 45 41 H 0.000000 42 H 4.287066 0.000000 43 H 4.956921 2.528798 0.000000 44 H 4.485781 5.967778 4.507556 0.000000 45 H 4.552352 7.169451 6.067042 1.777928 0.000000 46 H 3.521433 6.477814 6.125380 4.755122 4.378252 47 H 4.895471 6.909892 6.019637 4.914771 4.848996 48 H 3.518625 5.182519 4.620666 4.441876 4.752626 46 47 48 46 H 0.000000 47 H 1.776371 0.000000 48 H 1.776234 1.772773 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358195 0.0722451 0.0650771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8178903957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.002476 0.000819 -0.000549 Rot= 1.000000 -0.000019 -0.000027 0.000058 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2727 2711. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1283 225. Error on total polarization charges = 0.01081 SCF Done: E(RM062X) = -1794.88315500 A.U. after 8 cycles NFock= 8 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 0.000009931 -0.000003933 -0.000008927 2 9 0.000009617 0.000001826 -0.000010108 3 9 0.000031383 -0.000003650 -0.000022108 4 8 0.000012970 -0.000027111 0.000006841 5 7 -0.000024163 0.000090752 0.000002704 6 7 0.000026401 -0.000019825 0.000022202 7 7 0.000019981 0.000010937 0.000002833 8 7 -0.000021983 0.000002844 -0.000003155 9 7 -0.000022668 0.000018292 -0.000016958 10 6 -0.000032900 -0.000005243 -0.000010289 11 6 -0.000014504 -0.000059450 0.000008689 12 6 0.000006720 -0.000083743 -0.000025930 13 6 -0.000063860 0.000084965 -0.000027950 14 6 0.000025538 -0.000013810 0.000002192 15 6 0.000024089 0.000012738 0.000021286 16 6 0.000022228 -0.000016466 0.000004621 17 6 -0.000004250 0.000001505 -0.000005829 18 6 0.000009424 -0.000007137 0.000003939 19 6 0.000047690 -0.000030965 0.000030530 20 6 0.000011764 -0.000004754 0.000007517 21 6 0.000008036 -0.000006581 -0.000041546 22 6 0.000032384 -0.000012706 -0.000019583 23 6 -0.000032708 0.000018383 -0.000001403 24 6 -0.000004990 0.000002092 0.000021428 25 6 -0.000025844 0.000014354 0.000013004 26 6 0.000008915 -0.000019827 0.000008695 27 6 0.000021600 -0.000004836 -0.000008897 28 6 -0.000064481 0.000013650 0.000058360 29 6 0.000028700 -0.000000819 -0.000024223 30 6 0.000004973 -0.000005533 0.000001085 31 6 -0.000025881 0.000006485 0.000028893 32 1 -0.000002753 0.000008413 -0.000000873 33 1 0.000000819 0.000015448 0.000002679 34 1 0.000000067 0.000000413 -0.000005256 35 1 -0.000008725 0.000003972 -0.000001392 36 1 0.000002886 0.000002375 -0.000002024 37 1 -0.000004918 -0.000001151 -0.000000528 38 1 0.000003945 -0.000002148 -0.000002375 39 1 -0.000002491 0.000002535 0.000005675 40 1 -0.000002897 0.000003468 -0.000003895 41 1 0.000002187 0.000005777 -0.000005336 42 1 -0.000005119 0.000001355 0.000006037 43 1 -0.000001360 -0.000000655 -0.000002350 44 1 -0.000005373 0.000014217 -0.000015906 45 1 0.000011407 0.000000838 0.000011845 46 1 -0.000005221 0.000001474 -0.000004755 47 1 -0.000010480 -0.000008179 -0.000000026 48 1 0.000003910 -0.000000586 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090752 RMS 0.000021676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038488 RMS 0.000009690 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= -2.84D-07 DEPred=-2.45D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.68D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00133 0.00277 0.00302 0.00725 0.00952 Eigenvalues --- 0.01059 0.01108 0.01248 0.01491 0.01639 Eigenvalues --- 0.01791 0.01816 0.01874 0.02092 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02192 Eigenvalues --- 0.02207 0.02210 0.02216 0.02220 0.02233 Eigenvalues --- 0.02242 0.02254 0.02265 0.02265 0.02284 Eigenvalues --- 0.02378 0.02452 0.02478 0.02545 0.03021 Eigenvalues --- 0.03791 0.04451 0.04860 0.05014 0.05432 Eigenvalues --- 0.05575 0.05658 0.05668 0.05877 0.06520 Eigenvalues --- 0.07036 0.08015 0.08478 0.09366 0.12690 Eigenvalues --- 0.15555 0.15905 0.15989 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16023 0.16065 0.16158 0.16667 0.17403 Eigenvalues --- 0.18560 0.19455 0.20641 0.22021 0.22377 Eigenvalues --- 0.22572 0.22975 0.23446 0.23519 0.23953 Eigenvalues --- 0.24198 0.24561 0.24777 0.24847 0.24990 Eigenvalues --- 0.25005 0.25088 0.25216 0.25963 0.26318 Eigenvalues --- 0.26459 0.28797 0.28912 0.29431 0.30621 Eigenvalues --- 0.31076 0.32952 0.34104 0.34504 0.34576 Eigenvalues --- 0.34593 0.34639 0.34914 0.35032 0.35356 Eigenvalues --- 0.35435 0.35494 0.35536 0.35542 0.35561 Eigenvalues --- 0.35627 0.35756 0.35815 0.36073 0.36451 Eigenvalues --- 0.37957 0.39547 0.40099 0.41938 0.42563 Eigenvalues --- 0.43096 0.43358 0.44712 0.45806 0.46708 Eigenvalues --- 0.46819 0.46892 0.47094 0.47212 0.47550 Eigenvalues --- 0.47814 0.48186 0.49675 0.50152 0.52875 Eigenvalues --- 0.53316 0.53589 0.54292 0.56180 0.60225 Eigenvalues --- 0.64905 0.67369 1.30509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.96538606D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49996 -0.32093 -0.13823 -0.02134 -0.02895 RFO-DIIS coefs: -0.06346 0.05424 0.03007 -0.00898 -0.00237 Iteration 1 RMS(Cart)= 0.00086346 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27691 -0.00001 -0.00002 -0.00003 -0.00005 3.27686 R2 3.24453 -0.00000 -0.00001 -0.00001 -0.00003 3.24450 R3 2.55763 -0.00001 -0.00004 -0.00001 -0.00005 2.55758 R4 2.53969 0.00004 0.00005 0.00005 0.00009 2.53979 R5 2.65600 0.00003 0.00008 0.00001 0.00009 2.65608 R6 1.84169 -0.00000 -0.00002 -0.00001 -0.00003 1.84166 R7 2.54749 0.00002 -0.00002 0.00008 0.00005 2.54754 R8 2.54192 -0.00003 0.00000 -0.00006 -0.00006 2.54186 R9 2.73992 0.00001 0.00007 0.00001 0.00008 2.74000 R10 2.49367 -0.00001 -0.00002 -0.00000 -0.00003 2.49364 R11 2.56912 -0.00001 0.00004 -0.00004 0.00001 2.56913 R12 2.49584 0.00001 -0.00000 0.00004 0.00004 2.49587 R13 2.46000 -0.00002 0.00002 -0.00003 -0.00001 2.46000 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61013 R15 2.18823 -0.00003 0.00002 -0.00003 -0.00001 2.18822 R16 2.04232 -0.00000 -0.00001 0.00001 -0.00000 2.04232 R17 2.04376 0.00000 -0.00000 0.00001 0.00000 2.04377 R18 2.92949 -0.00004 -0.00003 -0.00007 -0.00010 2.92939 R19 2.06201 0.00002 -0.00001 0.00004 0.00002 2.06203 R20 2.06249 0.00001 -0.00001 0.00002 0.00001 2.06250 R21 2.94794 -0.00002 0.00008 -0.00008 0.00000 2.94794 R22 2.88002 -0.00003 -0.00010 -0.00003 -0.00014 2.87989 R23 2.90005 -0.00002 -0.00006 -0.00004 -0.00011 2.89994 R24 2.84722 -0.00001 -0.00010 0.00005 -0.00005 2.84718 R25 2.06538 0.00001 -0.00003 0.00003 0.00000 2.06538 R26 2.06362 -0.00001 -0.00002 -0.00001 -0.00004 2.06359 R27 2.06355 0.00001 0.00001 0.00003 0.00003 2.06359 R28 2.06413 -0.00000 -0.00001 0.00001 -0.00000 2.06413 R29 2.58330 0.00000 0.00002 -0.00001 0.00001 2.58331 R30 2.04070 -0.00000 -0.00001 0.00000 -0.00001 2.04069 R31 2.78590 -0.00001 0.00003 -0.00003 -0.00000 2.78590 R32 2.71762 0.00003 -0.00001 0.00006 0.00005 2.71767 R33 2.64770 -0.00003 -0.00001 -0.00005 -0.00005 2.64765 R34 2.64657 -0.00003 -0.00003 -0.00003 -0.00006 2.64651 R35 2.61895 0.00001 0.00004 -0.00001 0.00003 2.61899 R36 2.04970 0.00000 -0.00002 0.00002 0.00000 2.04970 R37 2.64577 -0.00004 -0.00003 -0.00004 -0.00007 2.64570 R38 2.04849 -0.00000 -0.00002 0.00000 -0.00001 2.04848 R39 2.64393 -0.00002 -0.00001 -0.00002 -0.00003 2.64390 R40 2.62097 0.00001 0.00004 -0.00001 0.00003 2.62100 R41 2.04874 -0.00001 -0.00002 0.00000 -0.00002 2.04872 R42 2.04810 0.00000 -0.00001 0.00001 0.00000 2.04810 R43 2.63487 0.00000 0.00002 0.00001 0.00003 2.63490 R44 2.63593 0.00001 -0.00004 0.00003 -0.00000 2.63593 R45 2.61993 -0.00002 -0.00004 -0.00002 -0.00006 2.61987 R46 2.04524 -0.00000 0.00002 -0.00002 -0.00000 2.04524 R47 2.61818 -0.00001 0.00002 -0.00003 -0.00001 2.61816 R48 2.62921 0.00000 -0.00002 0.00001 -0.00001 2.62920 R49 2.04715 -0.00001 0.00001 -0.00002 -0.00001 2.04714 R50 2.61681 0.00001 0.00003 0.00000 0.00004 2.61685 R51 2.04768 0.00000 -0.00001 0.00001 -0.00000 2.04768 A1 1.56249 -0.00000 -0.00006 0.00006 -0.00000 1.56249 A2 1.86837 0.00000 0.00025 -0.00021 0.00004 1.86841 A3 1.91399 0.00001 0.00007 -0.00005 0.00002 1.91401 A4 2.11193 -0.00001 -0.00020 0.00005 -0.00015 2.11178 A5 2.25528 0.00001 0.00011 -0.00003 0.00008 2.25536 A6 1.79093 -0.00002 -0.00013 0.00008 -0.00005 1.79088 A7 1.78722 -0.00001 -0.00014 0.00009 -0.00005 1.78718 A8 1.95432 0.00000 -0.00005 0.00003 -0.00002 1.95430 A9 2.00612 0.00002 0.00016 -0.00011 0.00006 2.00618 A10 2.12425 -0.00000 -0.00006 0.00008 0.00002 2.12426 A11 2.15280 -0.00001 -0.00010 0.00003 -0.00008 2.15272 A12 1.92649 0.00000 0.00004 -0.00002 0.00002 1.92650 A13 2.14307 0.00001 -0.00006 0.00008 0.00001 2.14308 A14 2.21360 -0.00001 0.00003 -0.00006 -0.00003 2.21356 A15 1.94475 0.00002 -0.00006 0.00009 0.00004 1.94479 A16 1.90224 -0.00001 0.00006 -0.00011 -0.00005 1.90219 A17 1.86004 -0.00002 -0.00013 -0.00004 -0.00017 1.85987 A18 1.93288 -0.00001 0.00013 -0.00010 0.00004 1.93292 A19 1.91809 0.00000 -0.00003 0.00008 0.00006 1.91815 A20 1.90406 0.00001 0.00001 0.00007 0.00008 1.90414 A21 1.91243 0.00001 -0.00010 0.00007 -0.00003 1.91240 A22 1.93176 -0.00002 -0.00014 -0.00012 -0.00026 1.93150 A23 1.86747 -0.00001 0.00006 -0.00010 -0.00004 1.86743 A24 1.91947 -0.00001 0.00006 -0.00000 0.00006 1.91953 A25 1.90667 -0.00000 0.00003 0.00009 0.00012 1.90679 A26 1.92524 0.00002 0.00008 0.00007 0.00015 1.92539 A27 1.93814 0.00001 0.00001 -0.00002 -0.00001 1.93813 A28 1.92736 -0.00000 -0.00037 0.00019 -0.00017 1.92719 A29 1.88701 -0.00000 0.00014 -0.00007 0.00008 1.88708 A30 1.91079 -0.00001 0.00017 -0.00010 0.00007 1.91087 A31 1.90975 0.00000 0.00002 -0.00000 0.00002 1.90976 A32 1.88996 0.00000 0.00002 -0.00000 0.00002 1.88998 A33 1.91764 0.00001 0.00018 -0.00004 0.00014 1.91778 A34 1.92412 -0.00000 -0.00010 0.00003 -0.00007 1.92405 A35 1.92876 -0.00000 -0.00011 0.00003 -0.00007 1.92869 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89918 -0.00000 0.00004 -0.00003 0.00001 1.89920 A38 1.89379 0.00000 -0.00001 0.00000 -0.00001 1.89378 A39 1.98793 0.00000 0.00008 -0.00005 0.00003 1.98795 A40 2.13728 -0.00001 0.00000 -0.00003 -0.00003 2.13725 A41 2.15778 0.00001 -0.00007 0.00007 0.00001 2.15779 A42 1.92597 -0.00000 0.00006 -0.00005 0.00001 1.92597 A43 2.10943 0.00000 -0.00002 0.00002 -0.00000 2.10943 A44 2.24754 0.00000 -0.00004 0.00003 -0.00000 2.24754 A45 1.99399 -0.00001 -0.00002 0.00002 -0.00001 1.99398 A46 2.08485 -0.00000 0.00001 -0.00002 -0.00001 2.08484 A47 2.20427 0.00001 0.00002 0.00000 0.00002 2.20428 A48 2.11058 0.00001 0.00006 -0.00002 0.00004 2.11062 A49 2.09076 0.00000 -0.00003 0.00002 -0.00001 2.09075 A50 2.08184 -0.00001 -0.00003 -0.00000 -0.00003 2.08181 A51 2.10516 0.00001 0.00001 0.00000 0.00002 2.10518 A52 2.09823 -0.00000 -0.00001 0.00001 -0.00000 2.09823 A53 2.07966 -0.00000 -0.00000 -0.00001 -0.00002 2.07964 A54 2.08629 0.00001 -0.00001 0.00002 0.00001 2.08630 A55 2.10269 -0.00000 -0.00000 -0.00001 -0.00001 2.10268 A56 2.09417 -0.00001 0.00001 -0.00001 -0.00001 2.09416 A57 2.09017 0.00001 -0.00000 0.00003 0.00002 2.09019 A58 2.09121 0.00000 -0.00001 0.00001 0.00000 2.09121 A59 2.10180 -0.00002 0.00001 -0.00004 -0.00003 2.10178 A60 2.08650 0.00001 -0.00002 0.00003 0.00000 2.08650 A61 2.09383 -0.00001 0.00002 -0.00002 -0.00000 2.09383 A62 2.10285 -0.00000 0.00000 -0.00001 -0.00000 2.10285 A63 2.10473 0.00000 0.00003 -0.00001 0.00002 2.10475 A64 2.08377 -0.00001 -0.00007 0.00001 -0.00006 2.08371 A65 2.09466 0.00000 0.00004 -0.00000 0.00004 2.09470 A66 2.10661 -0.00000 0.00003 -0.00002 0.00001 2.10663 A67 2.12957 -0.00000 -0.00005 0.00001 -0.00004 2.12953 A68 2.04660 0.00001 0.00001 0.00001 0.00002 2.04662 A69 2.08798 -0.00001 -0.00001 -0.00003 -0.00004 2.08794 A70 2.09487 0.00001 0.00004 0.00003 0.00008 2.09495 A71 2.10032 -0.00000 -0.00004 0.00000 -0.00004 2.10028 A72 2.06792 -0.00001 -0.00001 -0.00001 -0.00003 2.06789 A73 2.07387 -0.00001 0.00001 -0.00005 -0.00004 2.07383 A74 2.14139 0.00002 0.00000 0.00007 0.00007 2.14146 A75 2.06238 -0.00001 0.00001 -0.00005 -0.00004 2.06234 A76 2.09763 0.00001 0.00000 0.00005 0.00005 2.09768 A77 2.12318 0.00000 -0.00002 -0.00000 -0.00002 2.12316 A78 2.07883 0.00001 -0.00001 0.00003 0.00002 2.07885 A79 2.12370 -0.00000 -0.00002 -0.00002 -0.00004 2.12366 A80 2.08065 -0.00000 0.00004 -0.00001 0.00002 2.08068 A81 2.07844 0.00001 -0.00002 0.00005 0.00003 2.07847 A82 2.05550 -0.00000 0.00002 -0.00002 0.00000 2.05550 A83 2.14919 -0.00001 -0.00000 -0.00003 -0.00003 2.14915 A84 3.14171 -0.00001 -0.00009 -0.00000 -0.00009 3.14162 A85 3.14197 -0.00000 -0.00030 0.00012 -0.00018 3.14179 D1 -0.00027 0.00000 -0.00048 0.00059 0.00011 -0.00015 D2 3.12060 0.00000 0.00013 0.00036 0.00049 3.12110 D3 0.00721 -0.00000 0.00039 -0.00055 -0.00015 0.00706 D4 -3.11244 -0.00000 0.00017 -0.00035 -0.00018 -3.11262 D5 1.23906 -0.00000 -0.00029 0.00030 0.00001 1.23907 D6 -0.88071 0.00001 -0.00021 0.00034 0.00012 -0.88058 D7 -2.97895 -0.00000 -0.00027 0.00038 0.00012 -2.97883 D8 0.00594 0.00000 0.00012 0.00008 0.00020 0.00614 D9 3.08581 -0.00001 -0.00031 -0.00025 -0.00055 3.08526 D10 -0.00712 -0.00000 -0.00008 -0.00016 -0.00024 -0.00736 D11 -3.14023 0.00000 0.00011 -0.00002 0.00009 -3.14014 D12 -3.08042 0.00001 0.00041 0.00020 0.00060 -3.07981 D13 0.06966 0.00001 0.00059 0.00034 0.00093 0.07060 D14 -1.57119 0.00000 0.00014 0.00006 0.00020 -1.57099 D15 2.57377 0.00001 -0.00004 0.00019 0.00015 2.57392 D16 0.52119 0.00001 -0.00001 0.00019 0.00018 0.52137 D17 1.49536 -0.00001 -0.00039 -0.00034 -0.00072 1.49463 D18 -0.64287 -0.00001 -0.00056 -0.00020 -0.00077 -0.64364 D19 -2.69545 -0.00000 -0.00053 -0.00021 -0.00074 -2.69619 D20 -0.00305 -0.00000 -0.00013 0.00002 -0.00010 -0.00315 D21 3.13179 -0.00000 0.00001 -0.00014 -0.00012 3.13167 D22 -0.00103 -0.00000 0.00008 -0.00012 -0.00004 -0.00106 D23 -3.13574 0.00000 -0.00006 0.00004 -0.00001 -3.13576 D24 0.00482 0.00000 -0.00000 0.00016 0.00016 0.00499 D25 3.13750 -0.00000 -0.00019 0.00001 -0.00018 3.13732 D26 -0.00676 -0.00000 0.00042 -0.00046 -0.00004 -0.00680 D27 -3.12735 -0.00000 -0.00020 -0.00023 -0.00042 -3.12778 D28 0.01267 -0.00000 -0.00010 0.00002 -0.00008 0.01258 D29 3.14123 0.00000 -0.00022 0.00021 -0.00001 3.14121 D30 0.94939 0.00000 -0.00004 -0.00026 -0.00030 0.94909 D31 3.07654 -0.00001 -0.00024 -0.00036 -0.00060 3.07594 D32 -1.09127 0.00001 -0.00008 -0.00022 -0.00030 -1.09158 D33 3.06990 0.00000 0.00009 -0.00040 -0.00031 3.06959 D34 -1.08613 -0.00002 -0.00011 -0.00050 -0.00061 -1.08674 D35 1.02924 0.00000 0.00005 -0.00036 -0.00031 1.02892 D36 -1.10832 0.00001 0.00017 -0.00032 -0.00015 -1.10847 D37 1.01884 -0.00001 -0.00003 -0.00043 -0.00045 1.01839 D38 3.13421 0.00001 0.00013 -0.00029 -0.00015 3.13406 D39 -1.01065 0.00001 0.00026 0.00012 0.00039 -1.01027 D40 1.11244 0.00000 0.00024 0.00012 0.00036 1.11280 D41 -3.10592 0.00000 0.00014 0.00018 0.00033 -3.10560 D42 -3.12627 0.00001 0.00044 0.00012 0.00055 -3.12571 D43 -1.00317 0.00000 0.00041 0.00011 0.00052 -1.00265 D44 1.06165 0.00000 0.00031 0.00018 0.00049 1.06214 D45 1.05271 0.00000 0.00030 -0.00003 0.00027 1.05298 D46 -3.10738 -0.00001 0.00028 -0.00004 0.00024 -3.10714 D47 -1.04255 -0.00001 0.00018 0.00003 0.00021 -1.04235 D48 -0.02027 -0.00001 -0.00021 -0.00008 -0.00028 -0.02055 D49 -3.13063 -0.00000 -0.00010 -0.00002 -0.00013 -3.13076 D50 2.04865 0.00000 -0.00027 -0.00000 -0.00027 2.04838 D51 -1.06171 0.00000 -0.00017 0.00005 -0.00012 -1.06183 D52 -2.12267 0.00001 -0.00012 0.00009 -0.00003 -2.12270 D53 1.05015 0.00001 -0.00002 0.00014 0.00013 1.05028 D54 1.01230 -0.00000 0.00063 0.00009 0.00071 1.01301 D55 3.10608 -0.00000 0.00068 0.00008 0.00076 3.10684 D56 -1.08367 -0.00000 0.00053 0.00013 0.00065 -1.08302 D57 -1.12045 0.00000 0.00096 -0.00007 0.00089 -1.11956 D58 0.97333 0.00000 0.00101 -0.00008 0.00094 0.97427 D59 3.06677 0.00000 0.00086 -0.00004 0.00083 3.06760 D60 3.09400 0.00000 0.00082 -0.00001 0.00081 3.09481 D61 -1.09540 0.00000 0.00087 -0.00002 0.00086 -1.09454 D62 0.99803 0.00000 0.00072 0.00003 0.00075 0.99878 D63 2.35231 -0.00000 -0.00187 0.00019 -0.00168 2.35063 D64 -0.81204 -0.00000 -0.00121 -0.00005 -0.00126 -0.81330 D65 -1.79169 -0.00000 -0.00198 0.00023 -0.00176 -1.79345 D66 1.32715 0.00000 -0.00132 -0.00002 -0.00134 1.32581 D67 0.28929 -0.00000 -0.00185 0.00017 -0.00168 0.28761 D68 -2.87506 0.00000 -0.00118 -0.00008 -0.00127 -2.87632 D69 -0.01264 0.00000 -0.00025 0.00042 0.00017 -0.01247 D70 -3.14015 0.00000 -0.00013 0.00021 0.00009 -3.14006 D71 3.10480 0.00000 -0.00000 0.00020 0.00020 3.10499 D72 -0.02271 0.00000 0.00012 -0.00001 0.00012 -0.02260 D73 2.85973 0.00000 0.00057 0.00019 0.00076 2.86049 D74 -0.28300 0.00000 0.00057 0.00020 0.00077 -0.28223 D75 -0.29661 0.00001 0.00043 0.00041 0.00084 -0.29576 D76 2.84385 0.00001 0.00043 0.00042 0.00085 2.84470 D77 3.12906 0.00000 0.00006 0.00003 0.00008 3.12914 D78 -0.03083 0.00000 0.00010 0.00001 0.00011 -0.03071 D79 -0.01141 0.00000 0.00006 0.00002 0.00008 -0.01133 D80 3.11189 0.00000 0.00010 0.00000 0.00011 3.11200 D81 -3.13253 -0.00000 -0.00004 -0.00003 -0.00007 -3.13259 D82 0.00113 -0.00000 -0.00001 -0.00002 -0.00004 0.00109 D83 0.00795 -0.00000 -0.00004 -0.00002 -0.00006 0.00789 D84 -3.14158 -0.00000 -0.00002 -0.00001 -0.00003 3.14158 D85 0.00702 -0.00000 -0.00003 -0.00001 -0.00004 0.00698 D86 3.13937 -0.00000 -0.00002 -0.00001 -0.00003 3.13934 D87 -3.11647 -0.00000 -0.00007 -0.00000 -0.00007 -3.11654 D88 0.01587 -0.00000 -0.00006 0.00000 -0.00006 0.01582 D89 3.13864 -0.00000 -0.00003 0.00000 -0.00002 3.13862 D90 0.00089 0.00000 -0.00002 0.00001 -0.00002 0.00088 D91 0.00624 -0.00000 -0.00003 -0.00000 -0.00004 0.00621 D92 -3.13150 0.00000 -0.00003 0.00000 -0.00003 -3.13153 D93 3.14115 0.00000 0.00004 -0.00000 0.00004 3.14119 D94 0.00312 0.00000 0.00001 0.00002 0.00003 0.00315 D95 -0.00429 0.00000 0.00004 -0.00001 0.00003 -0.00426 D96 3.14086 0.00000 0.00001 0.00001 0.00003 3.14089 D97 -0.00019 0.00000 -0.00001 0.00001 0.00001 -0.00018 D98 -3.13380 -0.00000 -0.00003 0.00001 -0.00002 -3.13382 D99 3.13782 0.00000 0.00002 -0.00001 0.00001 3.13784 D100 0.00421 -0.00000 -0.00000 -0.00001 -0.00002 0.00420 D101 -3.11121 0.00000 0.00008 0.00005 0.00013 -3.11108 D102 0.02600 0.00000 0.00011 -0.00001 0.00010 0.02610 D103 0.00060 -0.00000 -0.00002 0.00000 -0.00002 0.00058 D104 3.13781 -0.00000 0.00002 -0.00006 -0.00005 3.13776 D105 -0.01931 0.00000 -0.00010 0.00006 -0.00004 -0.01935 D106 3.10966 -0.00000 -0.00005 -0.00004 -0.00009 3.10958 D107 -3.13069 0.00000 0.00000 0.00011 0.00011 -3.13058 D108 -0.00172 0.00000 0.00005 0.00001 0.00006 -0.00166 D109 3.14029 -0.00000 0.00002 -0.00006 -0.00004 3.14024 D110 0.00086 0.00000 -0.00005 0.00003 -0.00002 0.00084 D111 0.00309 0.00000 -0.00002 0.00000 -0.00002 0.00307 D112 -3.13633 0.00000 -0.00009 0.00009 0.00000 -3.13633 D113 -3.14066 0.00000 0.00002 0.00002 0.00005 -3.14061 D114 0.00035 0.00000 -0.00005 0.00009 0.00004 0.00039 D115 -0.00124 0.00000 0.00009 -0.00007 0.00002 -0.00121 D116 3.13977 0.00000 0.00002 -0.00000 0.00001 3.13978 D117 0.00013 0.00000 -0.00006 0.00007 0.00002 0.00015 D118 3.14051 -0.00000 -0.00008 0.00005 -0.00004 3.14048 D119 -3.14086 0.00000 0.00002 0.00001 0.00003 -3.14083 D120 -0.00048 -0.00000 -0.00001 -0.00002 -0.00003 -0.00051 D121 3.13049 -0.00000 0.00004 -0.00014 -0.00011 3.13038 D122 0.00137 -0.00000 -0.00001 -0.00005 -0.00006 0.00130 D123 -0.00992 -0.00000 0.00006 -0.00012 -0.00005 -0.00997 D124 -3.13904 -0.00000 0.00001 -0.00002 -0.00001 -3.13905 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006254 0.000006 NO RMS Displacement 0.000863 0.000004 NO Predicted change in Energy=-9.616444D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962887 7.948201 6.665455 2 9 0 -2.010660 10.803262 2.889335 3 9 0 2.351821 9.528026 -0.056330 4 8 0 1.106974 8.410743 4.443475 5 7 0 1.133553 11.171577 5.057275 6 7 0 2.183129 10.902448 5.859360 7 7 0 2.699225 12.558642 4.412461 8 7 0 -0.483151 7.355737 6.490588 9 7 0 3.712828 4.223784 12.038354 10 6 0 3.094752 11.758333 5.437825 11 6 0 1.459767 12.155093 4.199628 12 6 0 -0.087030 10.393146 5.138291 13 6 0 -0.044948 9.172889 4.183192 14 6 0 -1.330297 8.308077 4.366293 15 6 0 -1.303512 7.079532 3.447108 16 6 0 -1.463411 7.861029 5.798932 17 6 0 -2.194458 7.256574 8.036212 18 6 0 -0.875931 7.013194 7.769711 19 6 0 2.938031 4.697159 11.319697 20 6 0 0.107483 6.424120 8.696674 21 6 0 -0.142183 6.373037 10.074378 22 6 0 0.780395 5.804523 10.938313 23 6 0 1.975694 5.284862 10.427103 24 6 0 2.241561 5.337926 9.054532 25 6 0 1.309319 5.905525 8.198700 26 6 0 0.061697 9.664270 2.744563 27 6 0 1.176029 9.352555 1.966588 28 6 0 1.266970 9.841488 0.672482 29 6 0 0.288036 10.639981 0.103596 30 6 0 -0.828578 10.956980 0.870692 31 6 0 -0.919335 10.467267 2.162803 32 1 0 4.075575 11.811493 5.888576 33 1 0 0.770884 12.539429 3.459764 34 1 0 0.972217 7.973980 5.304203 35 1 0 -2.195477 8.928353 4.118778 36 1 0 -2.750859 7.052367 8.938918 37 1 0 -1.055590 6.794820 10.479676 38 1 0 0.585785 5.768103 12.004086 39 1 0 3.169831 4.933867 8.666716 40 1 0 1.504261 5.944111 7.133268 41 1 0 1.966063 8.735526 2.374618 42 1 0 0.401618 11.001312 -0.911331 43 1 0 -1.627617 11.577824 0.483074 44 1 0 -0.935587 11.038051 4.904363 45 1 0 -0.171169 10.053146 6.171991 46 1 0 -0.415784 6.478842 3.655869 47 1 0 -2.191545 6.465560 3.611140 48 1 0 -1.282850 7.386244 2.398967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828788 0.000000 3 F 8.713458 5.416125 0.000000 4 O 4.659925 4.226007 4.800647 0.000000 5 N 5.455017 3.836886 5.507668 2.828368 0.000000 6 N 5.988225 5.139917 6.075597 3.061280 1.348103 7 N 7.641443 5.252075 5.410677 4.443118 2.188850 8 N 2.555519 5.214186 7.457751 2.798608 4.385060 9 N 9.343687 12.639319 13.276622 9.055566 10.181353 10 C 7.260796 5.785516 5.975949 4.018253 2.082163 11 C 6.583168 3.948186 5.080396 3.768831 1.345094 12 C 4.071921 2.987700 5.803492 2.416265 1.449945 13 C 4.021922 2.862902 4.883050 1.405538 2.479444 14 C 2.842710 2.978296 5.882675 2.440653 3.840267 15 C 3.723690 3.831100 5.624114 2.928363 5.027600 16 C 1.734038 4.173964 7.184634 2.957419 4.272471 17 C 1.716917 6.253249 9.556013 5.013912 5.939442 18 C 2.539489 6.282539 8.831177 4.116904 5.356070 19 C 8.188533 11.525842 12.373152 8.026574 9.186520 20 C 3.984450 7.575526 9.554389 4.799516 6.069299 21 C 4.696623 8.645401 10.899783 6.117166 7.058670 22 C 6.071641 9.877420 11.713925 7.005852 7.969730 23 C 6.755217 10.156855 11.315842 6.806586 8.012345 24 C 6.293450 9.271512 10.028804 5.656089 7.158019 25 C 4.977461 7.949808 9.074958 4.518715 6.134391 26 C 5.240839 2.369161 3.620529 2.355894 2.961332 27 C 6.417334 3.620911 2.346375 2.650801 3.586501 28 C 7.575747 4.072137 1.343997 4.036461 4.584032 29 C 7.802062 3.615384 2.349730 4.947192 5.053358 30 C 6.869301 2.344326 3.607800 4.795254 4.628551 31 C 5.549385 1.353414 4.062904 3.679223 3.617786 32 H 8.066505 6.859609 6.597534 4.739832 3.123467 33 H 6.730295 3.328161 4.891915 4.257546 2.134149 34 H 4.163978 4.768017 5.749234 0.974564 3.211173 35 H 2.834639 2.249660 6.202343 3.358502 4.122533 36 H 2.452776 7.156435 10.633942 6.077587 6.864670 37 H 4.417731 8.636726 11.405625 6.612383 7.304161 38 H 6.771033 10.731870 12.755765 8.026084 8.817923 39 H 7.120498 9.729616 9.892774 5.846351 7.488893 40 H 4.918398 7.346903 8.077940 3.671116 5.636805 41 H 6.582226 4.511628 2.585803 2.263556 3.718073 42 H 8.834538 4.505926 2.589380 5.990202 6.015727 43 H 7.292389 2.556709 4.508720 5.761351 5.358396 44 H 4.093722 2.295919 6.139683 3.359646 2.079075 45 H 3.531003 3.836956 6.740417 2.705348 2.048360 46 H 4.207655 4.672452 5.544148 2.582896 5.136745 47 H 3.481671 4.401066 6.593270 3.918768 5.940891 48 H 4.619657 3.527914 4.881245 3.307698 5.218654 6 7 8 9 10 6 N 0.000000 7 N 2.258949 0.000000 8 N 4.481814 6.443318 0.000000 9 N 9.226293 11.342464 7.628438 0.000000 10 C 1.319578 1.359525 5.769970 10.035856 0.000000 11 C 2.201609 1.320760 5.661912 11.376624 2.088954 12 C 2.435765 3.602696 3.348354 10.005539 3.475225 13 C 3.281042 4.364215 2.969535 10.015891 4.256329 14 C 4.615645 5.857174 2.477344 10.048635 5.712575 15 C 5.708793 6.853792 3.164183 10.350288 6.723010 16 C 4.748803 6.427862 1.301774 8.885571 6.008013 17 C 6.098717 8.074133 2.308106 7.753127 7.415739 18 C 5.304110 7.403030 1.381219 6.859944 6.612137 19 C 8.300046 10.467561 6.487897 1.157956 9.191362 20 C 5.693336 7.918583 2.466490 5.385797 6.928036 21 C 6.609767 8.853961 3.731690 4.830900 7.808763 22 C 7.331594 9.585759 4.876994 3.508274 8.429677 23 C 7.243244 9.466113 5.082381 2.596083 8.249304 24 C 6.416888 8.596338 4.250815 3.508437 7.418230 25 C 5.586170 7.780194 2.869445 4.831981 6.713089 26 C 3.966802 4.256269 4.433835 11.371200 4.564885 27 C 4.309303 4.310617 5.216007 11.583613 4.638831 28 C 5.372958 4.839599 6.564468 12.912159 5.451933 29 C 6.065400 5.297302 7.223203 13.976238 6.130445 30 C 5.827534 5.249271 6.683674 13.808582 6.073993 31 C 4.845534 4.746450 5.348046 12.568393 5.339056 32 H 2.099659 2.152089 6.402981 9.773672 1.080748 33 H 3.229893 2.150930 6.134262 12.304357 3.150111 34 H 3.217209 4.979648 1.976823 8.180690 4.341006 35 H 5.108705 6.101095 3.321244 10.943524 6.142898 36 H 6.975029 8.972808 3.350947 7.706272 8.280998 37 H 6.979199 9.172315 4.068800 5.637155 8.202563 38 H 8.165211 10.402443 5.836254 3.487763 9.235451 39 H 6.669242 8.743990 4.893391 3.488123 7.550146 40 H 5.164185 7.251396 2.521018 5.647757 6.261738 41 H 4.109269 4.393922 4.984343 10.807164 4.449105 42 H 7.001843 6.003918 8.298279 14.986438 6.938143 43 H 6.624377 5.926521 7.431423 14.701249 6.847109 44 H 3.264475 3.970645 4.034879 10.905770 4.128804 45 H 2.522255 4.196739 2.734017 9.136799 3.756714 46 H 5.583727 6.873113 2.968016 9.612324 6.585761 47 H 6.624065 7.854133 3.464425 10.531149 7.700335 48 H 6.029180 6.831162 4.169149 11.308214 6.892983 11 12 13 14 15 11 C 0.000000 12 C 2.525495 0.000000 13 C 3.340356 1.550165 0.000000 14 C 4.755184 2.547393 1.559984 0.000000 15 C 5.827806 3.914073 2.551068 1.534581 0.000000 16 C 5.435231 2.956770 2.518656 1.506660 2.483421 17 C 7.215831 4.762067 4.810241 3.914171 4.678141 18 C 6.681325 4.355550 4.268247 3.669662 4.344206 19 C 10.416401 8.933366 8.936443 8.922285 9.254407 20 C 7.409193 5.334144 5.286821 4.936466 5.475255 21 C 8.397090 6.366261 6.523396 6.143145 6.765245 22 C 9.284458 7.446351 7.593335 7.342632 7.879497 23 C 9.286964 7.636814 7.627986 7.536764 7.917977 24 C 8.405657 6.805479 6.607951 6.599966 6.858859 25 C 7.421073 5.608444 5.351076 5.237096 5.548226 26 C 3.205622 2.506654 1.523970 2.531189 3.006366 27 C 3.594606 3.569012 2.537005 3.623699 3.675146 28 C 4.222641 4.699052 3.806998 4.768793 4.683410 29 C 4.521725 5.054676 4.348142 5.121266 5.137012 30 C 4.213527 4.368088 3.843138 4.414480 4.679538 31 C 3.557744 3.090591 2.553809 3.112292 3.643320 32 H 3.132580 4.461156 5.181628 6.619269 7.568804 33 H 1.081514 2.856572 3.538718 4.810520 5.840699 34 H 4.351954 2.646110 1.930977 2.508559 3.070470 35 H 4.876392 2.762350 2.165347 1.092952 2.159833 36 H 8.138062 5.718528 5.868176 4.950121 5.679395 37 H 8.631254 6.512791 6.806050 6.303876 7.042694 38 H 10.122601 8.305592 8.553173 8.273978 8.860652 39 H 8.661715 7.270534 6.957449 7.080260 7.201319 40 H 6.869099 5.128943 4.639827 4.612939 4.770802 41 H 3.909020 3.821097 2.739779 3.874980 3.818727 42 H 5.345352 6.099718 5.431088 6.173035 6.106047 43 H 4.865999 5.044592 4.688223 5.085178 5.396774 44 H 2.735353 1.091180 2.189100 2.810352 4.234245 45 H 3.311850 1.091428 2.178556 2.765753 4.189220 46 H 6.002765 4.198503 2.770104 2.164979 1.092004 47 H 6.785955 4.710319 3.502107 2.169533 1.092003 48 H 5.788458 4.239733 2.812109 2.173108 1.092290 16 17 18 19 20 16 C 0.000000 17 C 2.430065 0.000000 18 C 2.224393 1.367030 0.000000 19 C 7.737027 6.608655 5.701993 0.000000 20 C 3.595736 2.535374 1.474236 4.227841 0.000000 21 C 4.715846 3.024334 2.501935 3.721169 1.401076 22 C 5.973032 4.402317 3.774167 2.455015 2.421086 23 C 6.315381 5.195592 4.263875 1.438127 2.789714 24 C 5.540018 4.939277 3.765109 2.454918 2.421192 25 C 4.155829 3.758749 2.487224 3.722024 1.400474 26 C 3.860933 6.236087 5.758425 10.318837 6.777041 27 C 4.886527 7.252148 6.584784 10.595187 7.416978 28 C 6.136586 8.537434 7.934855 11.942350 8.798321 29 C 6.574724 8.974219 8.560241 12.966901 9.573247 30 C 5.854526 8.179443 7.946832 12.749681 9.092250 31 C 4.506654 6.814060 6.585584 11.490088 7.751958 32 H 6.804011 8.041949 7.147010 9.022462 7.256373 33 H 5.687813 7.592476 7.199092 11.312660 8.078510 34 H 2.487930 4.243391 3.227613 7.126579 3.828666 35 H 2.120854 4.259241 4.328781 9.803527 5.703678 36 H 3.488691 1.079889 2.209962 6.601407 2.936579 37 H 4.817933 2.735097 2.724679 4.588553 2.160846 38 H 6.861740 5.068464 4.649387 2.673644 3.405599 39 H 6.185418 5.879465 4.636423 2.673587 3.405838 40 H 3.776519 4.027206 2.685761 4.597474 2.150729 41 H 4.924628 7.179894 6.336433 9.862431 6.983216 42 H 7.639852 10.040975 9.638345 13.991918 10.646640 43 H 6.488442 8.720344 8.631104 13.624282 9.850607 44 H 3.342503 5.068807 4.940977 9.816737 6.062836 45 H 2.571855 3.922987 3.505810 8.053110 4.429616 46 H 2.756933 4.791237 4.173843 8.553170 5.068187 47 H 2.695171 4.495216 4.395959 9.426644 5.581209 48 H 3.437700 5.711949 5.399040 10.228706 6.520722 21 22 23 24 25 21 C 0.000000 22 C 1.385908 0.000000 23 C 2.407061 1.400044 0.000000 24 C 2.791734 2.429270 1.399090 0.000000 25 C 2.417353 2.792031 2.407292 1.386972 0.000000 26 C 8.037411 9.085798 9.047874 7.955173 6.740352 27 C 8.737933 9.655926 9.421565 8.215324 7.123132 28 C 10.119858 11.041790 10.789706 9.565075 8.493384 29 C 10.853958 11.874981 11.751608 10.585240 9.433388 30 C 10.304926 11.423379 11.461319 10.391090 9.153552 31 C 8.942020 10.081659 10.175322 9.154089 7.887234 32 H 8.055261 8.511271 8.222204 7.435991 6.918765 33 H 9.089071 10.064182 10.130357 9.237206 8.170442 34 H 5.153589 6.040408 5.872173 4.756572 3.573550 35 H 6.798149 8.069708 8.394561 7.545870 6.169835 36 H 2.925055 4.245521 5.261090 5.279861 4.283481 37 H 1.084656 2.135855 3.386948 3.876181 3.403893 38 H 2.149338 1.084007 2.156906 3.409768 3.875996 39 H 3.875844 3.409927 2.155951 1.084136 2.150503 40 H 3.397777 3.875801 3.392080 2.145304 1.083807 41 H 8.325405 9.128716 8.760690 7.499389 6.508468 42 H 11.933250 12.944657 12.795140 11.609382 10.477769 43 H 11.013149 12.183659 12.307271 11.286132 10.016560 44 H 7.008631 8.169637 8.489723 7.733667 6.498853 45 H 5.364016 6.455548 6.741775 6.030225 4.847903 46 H 6.425210 7.410772 7.279723 6.124438 4.893056 47 H 6.780995 7.934536 8.075721 7.110169 5.797879 48 H 7.825576 8.926323 8.915429 7.804718 6.522942 26 27 28 29 30 26 C 0.000000 27 C 1.394327 0.000000 28 C 2.403665 1.386375 0.000000 29 C 2.824526 2.432435 1.385472 0.000000 30 C 2.444397 2.791705 2.382211 1.391313 0.000000 31 C 1.394874 2.381520 2.718931 2.393305 1.384776 32 H 5.532323 5.462209 6.243141 7.013122 7.068243 33 H 3.046473 3.542582 3.910745 3.886503 3.430119 34 H 3.199670 3.616861 5.002730 5.884045 5.638898 35 H 2.743151 4.022303 4.969840 5.021872 4.066177 36 H 7.287149 8.326145 9.605004 10.008435 9.167193 37 H 8.325506 9.164867 10.528889 11.146911 10.474143 38 H 10.059501 10.674645 12.060751 12.862562 12.364357 39 H 8.192015 8.269931 9.571489 10.686043 10.632175 40 H 5.931383 6.198371 7.549013 8.540883 8.354091 41 H 2.150821 1.082296 2.146893 3.405916 3.873844 42 H 3.907529 3.405955 2.145341 1.083299 2.165861 43 H 3.410249 3.874670 3.380735 2.166398 1.083586 44 H 2.747105 3.991283 4.918519 4.970219 4.035904 45 H 3.457270 4.471150 5.688377 6.113973 5.417829 46 H 3.347449 3.694017 4.799963 5.516256 5.289737 47 H 4.007469 4.730734 5.656318 5.989740 5.435125 48 H 2.667704 3.177958 3.938344 4.280563 3.910516 31 32 33 34 35 31 C 0.000000 32 H 6.374751 0.000000 33 H 2.972004 4.165333 0.000000 34 H 4.434281 4.969791 4.928065 0.000000 35 H 2.796897 7.125362 4.719478 3.514307 0.000000 36 H 7.805880 8.863073 8.516552 5.284109 5.202069 37 H 9.092624 8.519041 9.252876 5.682247 6.805316 38 H 11.009014 9.279044 10.903695 7.064251 8.938718 39 H 9.467877 7.472628 9.524279 5.037687 8.088647 40 H 7.144108 6.525878 7.584899 2.783687 5.628580 41 H 3.371841 5.124403 4.132272 3.185930 4.516380 42 H 3.388277 7.771299 4.648508 6.937088 6.028603 43 H 2.134593 7.861326 3.941849 6.556685 4.534369 44 H 2.800394 5.165137 2.693148 3.631546 2.579785 45 H 4.099370 4.605100 3.798058 2.526523 3.094942 46 H 4.288396 7.320823 6.178782 2.622783 3.062956 47 H 4.441831 8.546491 6.759497 3.892452 2.514570 48 H 3.111369 7.776433 5.647870 3.724400 2.483694 36 37 38 39 40 36 H 0.000000 37 H 2.305255 0.000000 38 H 4.709329 2.464160 0.000000 39 H 6.294180 4.960258 4.302474 0.000000 40 H 4.753383 4.298254 4.959783 2.479150 0.000000 41 H 8.256658 8.865026 10.170419 7.449307 5.536245 42 H 11.070667 12.230006 13.936584 11.671156 9.565912 43 H 9.656227 11.096683 13.091437 11.581437 9.261342 44 H 5.954706 7.007391 8.971789 8.262617 6.071993 45 H 4.828598 5.473119 7.276531 6.602496 4.540406 46 H 5.804491 6.861016 8.438070 6.352337 4.008094 47 H 5.389099 6.969619 8.868007 7.526572 5.131888 48 H 6.710996 8.105509 9.918088 8.070019 5.679906 41 42 43 44 45 41 H 0.000000 42 H 4.287042 0.000000 43 H 4.956927 2.528740 0.000000 44 H 4.485622 5.967559 4.507555 0.000000 45 H 4.552353 7.169418 6.067096 1.777992 0.000000 46 H 3.522416 6.479212 6.126563 4.755557 4.377939 47 H 4.895655 6.910158 6.019806 4.915031 4.848778 48 H 3.518038 5.183071 4.621564 4.442217 4.752252 46 47 48 46 H 0.000000 47 H 1.776374 0.000000 48 H 1.776227 1.772780 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358586 0.0722456 0.0650817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8849705312 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000873 0.000428 -0.000300 Rot= 1.000000 -0.000010 -0.000011 0.000019 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1110 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2772 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315509 A.U. after 7 cycles NFock= 7 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 0.000007824 0.000006065 -0.000001799 2 9 -0.000000106 -0.000002578 0.000002308 3 9 0.000003910 0.000002836 -0.000003992 4 8 0.000017426 -0.000000604 -0.000004404 5 7 -0.000028508 0.000012120 -0.000003173 6 7 0.000009743 0.000003837 0.000012193 7 7 -0.000000315 -0.000011775 0.000004977 8 7 -0.000022483 0.000004222 0.000001802 9 7 -0.000016797 0.000007590 -0.000014493 10 6 -0.000002777 0.000009268 -0.000008425 11 6 -0.000014083 -0.000013083 0.000010692 12 6 0.000018559 -0.000023241 -0.000014123 13 6 -0.000021726 0.000014568 -0.000000699 14 6 0.000026636 0.000010114 0.000005282 15 6 -0.000007309 -0.000000720 0.000004370 16 6 -0.000002888 -0.000022373 0.000004936 17 6 -0.000002963 -0.000010665 -0.000002428 18 6 0.000006771 0.000000660 0.000004965 19 6 0.000029079 -0.000007402 0.000021178 20 6 0.000003484 0.000000275 0.000000617 21 6 0.000006459 -0.000008073 -0.000008902 22 6 -0.000000498 0.000002206 -0.000015601 23 6 -0.000004634 -0.000000985 0.000000839 24 6 -0.000014823 0.000008302 0.000000261 25 6 0.000003837 0.000001696 0.000004541 26 6 0.000006320 -0.000001065 -0.000005579 27 6 0.000010526 -0.000006463 0.000003843 28 6 -0.000018703 0.000007188 0.000010948 29 6 0.000015876 0.000000640 -0.000014558 30 6 0.000002553 -0.000004719 0.000009131 31 6 -0.000008427 0.000010839 -0.000000006 32 1 -0.000001612 0.000004240 0.000001970 33 1 0.000002980 0.000008230 -0.000001006 34 1 0.000002870 -0.000004852 0.000003844 35 1 -0.000005585 0.000006052 -0.000000938 36 1 -0.000000166 -0.000002779 -0.000002940 37 1 -0.000002104 -0.000001459 0.000002027 38 1 0.000000952 -0.000002029 0.000001939 39 1 0.000004132 0.000000265 0.000001062 40 1 0.000003162 0.000000416 -0.000001647 41 1 -0.000002126 0.000006214 -0.000000178 42 1 -0.000001270 0.000000336 0.000003795 43 1 -0.000004175 -0.000000614 0.000000463 44 1 -0.000007788 0.000003756 -0.000009788 45 1 0.000000711 0.000001144 0.000005213 46 1 0.000003093 0.000003296 -0.000001520 47 1 0.000001018 -0.000005421 -0.000002476 48 1 0.000003948 -0.000005473 -0.000004520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029079 RMS 0.000008884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023780 RMS 0.000005225 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= -8.55D-08 DEPred=-9.62D-08 R= 8.89D-01 Trust test= 8.89D-01 RLast= 5.46D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00294 0.00309 0.00704 0.00915 Eigenvalues --- 0.01037 0.01103 0.01248 0.01445 0.01636 Eigenvalues --- 0.01786 0.01798 0.01872 0.02092 0.02101 Eigenvalues --- 0.02150 0.02156 0.02185 0.02185 0.02187 Eigenvalues --- 0.02205 0.02209 0.02216 0.02219 0.02233 Eigenvalues --- 0.02241 0.02259 0.02265 0.02266 0.02298 Eigenvalues --- 0.02380 0.02463 0.02504 0.02562 0.03061 Eigenvalues --- 0.04107 0.04519 0.04860 0.05021 0.05452 Eigenvalues --- 0.05617 0.05659 0.05869 0.05905 0.06662 Eigenvalues --- 0.07038 0.08233 0.08498 0.09374 0.12675 Eigenvalues --- 0.15546 0.15934 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16007 Eigenvalues --- 0.16022 0.16092 0.16337 0.16642 0.17574 Eigenvalues --- 0.18544 0.19611 0.20726 0.22030 0.22282 Eigenvalues --- 0.22568 0.22987 0.23300 0.23523 0.24021 Eigenvalues --- 0.24163 0.24600 0.24770 0.24787 0.24990 Eigenvalues --- 0.25001 0.25132 0.25210 0.25932 0.26019 Eigenvalues --- 0.26454 0.28259 0.29089 0.29589 0.30659 Eigenvalues --- 0.31018 0.33015 0.34008 0.34526 0.34577 Eigenvalues --- 0.34606 0.34639 0.34861 0.35070 0.35358 Eigenvalues --- 0.35435 0.35493 0.35541 0.35542 0.35574 Eigenvalues --- 0.35619 0.35772 0.35823 0.36073 0.36606 Eigenvalues --- 0.38477 0.39544 0.39946 0.41935 0.42545 Eigenvalues --- 0.42959 0.43422 0.44506 0.45805 0.46716 Eigenvalues --- 0.46805 0.46963 0.47050 0.47196 0.47364 Eigenvalues --- 0.47829 0.48178 0.49666 0.50108 0.52923 Eigenvalues --- 0.53276 0.53647 0.54221 0.56127 0.60183 Eigenvalues --- 0.64961 0.67589 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.09740996D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80893 0.41272 -0.18986 -0.04129 -0.03383 RFO-DIIS coefs: 0.00984 0.02753 0.00596 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038868 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27686 -0.00000 0.00000 -0.00001 -0.00001 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 -0.00001 0.00000 -0.00001 2.55757 R4 2.53979 0.00000 0.00002 0.00001 0.00003 2.53981 R5 2.65608 0.00002 0.00003 0.00003 0.00005 2.65613 R6 1.84166 0.00001 0.00000 0.00000 0.00000 1.84166 R7 2.54754 0.00002 0.00000 0.00003 0.00003 2.54757 R8 2.54186 -0.00001 -0.00001 -0.00002 -0.00002 2.54183 R9 2.74000 -0.00001 0.00002 -0.00003 -0.00001 2.73999 R10 2.49364 0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56913 -0.00001 0.00001 -0.00002 -0.00002 2.56911 R12 2.49587 -0.00000 0.00001 -0.00001 0.00000 2.49588 R13 2.46000 -0.00001 0.00001 -0.00003 -0.00002 2.45998 R14 2.61013 -0.00000 0.00000 -0.00001 -0.00001 2.61012 R15 2.18822 -0.00002 0.00001 -0.00002 -0.00001 2.18821 R16 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92939 -0.00002 -0.00001 -0.00005 -0.00006 2.92933 R19 2.06203 0.00001 -0.00000 0.00002 0.00002 2.06205 R20 2.06250 0.00000 -0.00001 0.00001 0.00001 2.06251 R21 2.94794 -0.00000 0.00001 -0.00003 -0.00002 2.94792 R22 2.87989 -0.00000 -0.00003 0.00001 -0.00002 2.87987 R23 2.89994 0.00000 -0.00001 0.00000 -0.00000 2.89994 R24 2.84718 0.00001 -0.00001 0.00002 0.00001 2.84719 R25 2.06538 0.00001 -0.00000 0.00002 0.00002 2.06540 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00001 2.06358 R27 2.06359 0.00000 0.00000 0.00001 0.00001 2.06360 R28 2.06413 0.00000 -0.00001 0.00001 0.00000 2.06413 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00001 -0.00002 -0.00001 2.78590 R32 2.71767 0.00001 -0.00000 0.00003 0.00003 2.71770 R33 2.64765 -0.00001 -0.00000 -0.00002 -0.00002 2.64763 R34 2.64651 -0.00000 -0.00001 -0.00000 -0.00001 2.64650 R35 2.61899 -0.00001 0.00002 -0.00002 -0.00000 2.61898 R36 2.04970 0.00000 -0.00000 0.00001 0.00001 2.04971 R37 2.64570 -0.00001 -0.00001 -0.00001 -0.00002 2.64568 R38 2.04848 0.00000 -0.00001 0.00001 0.00000 2.04848 R39 2.64390 -0.00000 -0.00001 -0.00000 -0.00001 2.64389 R40 2.62100 -0.00001 0.00002 -0.00002 -0.00000 2.62099 R41 2.04872 0.00000 -0.00001 0.00001 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00001 0.00000 2.04810 R43 2.63490 -0.00000 0.00000 -0.00000 0.00000 2.63490 R44 2.63593 0.00000 -0.00002 0.00002 0.00001 2.63594 R45 2.61987 0.00000 -0.00001 0.00000 -0.00001 2.61986 R46 2.04524 -0.00000 0.00000 -0.00002 -0.00001 2.04523 R47 2.61816 -0.00001 0.00000 -0.00001 -0.00001 2.61815 R48 2.62920 0.00001 -0.00000 0.00001 0.00001 2.62921 R49 2.04714 -0.00000 0.00000 -0.00001 -0.00001 2.04713 R50 2.61685 -0.00000 0.00001 -0.00001 0.00000 2.61685 R51 2.04768 0.00000 -0.00000 0.00001 0.00000 2.04768 A1 1.56249 0.00000 -0.00002 0.00002 0.00000 1.56249 A2 1.86841 0.00001 0.00006 -0.00004 0.00002 1.86843 A3 1.91401 -0.00000 -0.00000 0.00001 0.00001 1.91402 A4 2.11178 0.00001 -0.00003 0.00002 -0.00001 2.11176 A5 2.25536 -0.00000 0.00003 -0.00004 -0.00001 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00002 -0.00002 1.79086 A7 1.78718 0.00001 -0.00002 0.00001 -0.00001 1.78717 A8 1.95430 0.00001 0.00000 0.00002 0.00002 1.95432 A9 2.00618 -0.00000 0.00001 0.00001 0.00002 2.00620 A10 2.12426 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 -0.00001 -0.00001 -0.00002 2.15270 A12 1.92650 0.00000 0.00001 -0.00001 0.00000 1.92651 A13 2.14308 0.00001 -0.00002 0.00007 0.00005 2.14313 A14 2.21356 -0.00001 0.00001 -0.00007 -0.00005 2.21351 A15 1.94479 0.00000 -0.00002 0.00004 0.00002 1.94480 A16 1.90219 -0.00000 0.00000 -0.00006 -0.00006 1.90213 A17 1.85987 -0.00000 -0.00002 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-0.00004 -0.00000 -0.00121 D116 3.13978 0.00000 0.00001 0.00001 0.00002 3.13980 D117 0.00015 0.00000 -0.00003 0.00004 0.00001 0.00016 D118 3.14048 0.00000 -0.00002 0.00005 0.00003 3.14050 D119 -3.14083 -0.00000 0.00000 -0.00001 -0.00001 -3.14084 D120 -0.00051 0.00000 0.00001 0.00000 0.00001 -0.00050 D121 3.13038 -0.00000 0.00005 -0.00004 0.00001 3.13039 D122 0.00130 -0.00000 -0.00001 -0.00002 -0.00003 0.00127 D123 -0.00997 -0.00000 0.00005 -0.00005 -0.00000 -0.00998 D124 -3.13905 -0.00000 -0.00001 -0.00003 -0.00005 -3.13910 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002027 0.000006 NO RMS Displacement 0.000389 0.000004 NO Predicted change in Energy=-2.383185D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962872 7.948150 6.665472 2 9 0 -2.010585 10.803258 2.889584 3 9 0 2.351752 9.528236 -0.056378 4 8 0 1.107123 8.410683 4.443451 5 7 0 1.133648 11.171706 5.057042 6 7 0 2.183395 10.902732 5.858982 7 7 0 2.699252 12.558499 4.411500 8 7 0 -0.483127 7.355766 6.490756 9 7 0 3.712625 4.223687 12.038647 10 6 0 3.094955 11.758457 5.436994 11 6 0 1.459708 12.154986 4.199086 12 6 0 -0.086824 10.393136 5.138310 13 6 0 -0.044811 9.172888 4.183250 14 6 0 -1.330189 8.308152 4.366425 15 6 0 -1.303581 7.079622 3.447218 16 6 0 -1.463345 7.861033 5.799044 17 6 0 -2.194574 7.256293 8.036185 18 6 0 -0.875989 7.013079 7.769811 19 6 0 2.937899 4.697095 11.319947 20 6 0 0.107396 6.424007 8.696801 21 6 0 -0.142534 6.372460 10.074429 22 6 0 0.780025 5.803970 10.938398 23 6 0 1.975568 5.284781 10.427311 24 6 0 2.241688 5.338305 9.054812 25 6 0 1.309474 5.905883 8.198940 26 6 0 0.061773 9.664295 2.744636 27 6 0 1.176079 9.352633 1.966599 28 6 0 1.266924 9.841642 0.672520 29 6 0 0.287971 10.640149 0.103704 30 6 0 -0.828610 10.957090 0.870882 31 6 0 -0.919295 10.467328 2.162979 32 1 0 4.075885 11.811707 5.887503 33 1 0 0.770710 12.539209 3.459270 34 1 0 0.972450 7.973949 5.304210 35 1 0 -2.195341 8.928514 4.118973 36 1 0 -2.751052 7.051977 8.938817 37 1 0 -1.056144 6.793869 10.479667 38 1 0 0.585202 5.767202 12.004121 39 1 0 3.170152 4.934608 8.667080 40 1 0 1.504636 5.944823 7.133558 41 1 0 1.966155 8.735615 2.374548 42 1 0 0.401482 11.001519 -0.911212 43 1 0 -1.627691 11.577925 0.483329 44 1 0 -0.935462 11.037966 4.904418 45 1 0 -0.170765 10.053229 6.172061 46 1 0 -0.415925 6.478824 3.655957 47 1 0 -2.191689 6.465749 3.611247 48 1 0 -1.282882 7.386323 2.399072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828646 0.000000 3 F 8.713505 5.416120 0.000000 4 O 4.660061 4.225993 4.800676 0.000000 5 N 5.455258 3.836643 5.507435 2.828506 0.000000 6 N 5.988660 5.139716 6.075283 3.061437 1.348118 7 N 7.641686 5.251634 5.409731 4.443003 2.188843 8 N 2.555500 5.214093 7.457957 2.798785 4.385304 9 N 9.343709 12.639274 13.277042 9.055748 10.181792 10 C 7.261190 5.785174 5.975230 4.018234 2.082154 11 C 6.583293 3.947771 5.079816 3.768798 1.345081 12 C 4.072080 2.987612 5.803404 2.416291 1.449940 13 C 4.022001 2.862856 4.883056 1.405565 2.479426 14 C 2.842687 2.978179 5.882728 2.440683 3.840233 15 C 3.723539 3.830962 5.624265 2.928429 5.027601 16 C 1.734032 4.173862 7.184741 2.957541 4.272645 17 C 1.716917 6.253185 9.556170 5.014136 5.939934 18 C 2.539488 6.282466 8.831397 4.117123 5.356485 19 C 8.188565 11.525786 12.373531 8.026747 9.186941 20 C 3.984451 7.575450 9.554659 4.799720 6.069734 21 C 4.696604 8.645437 10.900167 6.117508 7.059431 22 C 6.071629 9.877438 11.714332 7.006160 7.970444 23 C 6.755232 10.156788 11.316191 6.806765 8.012771 24 C 6.293464 9.271331 10.029029 5.656094 7.158106 25 C 4.977481 7.949612 9.075134 4.518701 6.134437 26 C 5.240857 2.369159 3.620524 2.355902 2.961153 27 C 6.417390 3.620917 2.346376 2.650815 3.586317 28 C 7.575748 4.072118 1.344012 4.036471 4.583761 29 C 7.802027 3.615396 2.349717 4.947215 5.053047 30 C 6.869211 2.344331 3.607789 4.795258 4.628224 31 C 5.549316 1.353409 4.062904 3.679227 3.617503 32 H 8.066995 6.859271 6.596711 4.739811 3.123464 33 H 6.730318 3.327712 4.891363 4.257524 2.134166 34 H 4.164187 4.768008 5.749278 0.974566 3.211343 35 H 2.834585 2.249488 6.202361 3.358527 4.122384 36 H 2.452773 7.156370 10.634097 6.077821 6.865220 37 H 4.417699 8.636870 11.406085 6.612845 7.305170 38 H 6.771007 10.731950 12.756243 8.026464 8.818807 39 H 7.120523 9.729365 9.892923 5.846215 7.488732 40 H 4.918440 7.346597 8.077973 3.670852 5.636475 41 H 6.582358 4.511637 2.585795 2.263598 3.717981 42 H 8.834482 4.505932 2.589374 5.990223 6.015404 43 H 7.292247 2.556712 4.508711 5.761353 5.358065 44 H 4.093735 2.295764 6.139590 3.359652 2.079037 45 H 3.531384 3.836944 6.740339 2.705374 2.048354 46 H 4.207497 4.672365 5.544401 2.583002 5.136862 47 H 3.481454 4.400862 6.593418 3.918864 5.940895 48 H 4.619543 3.527832 4.881352 3.307706 5.218577 6 7 8 9 10 6 N 0.000000 7 N 2.258955 0.000000 8 N 4.482236 6.443545 0.000000 9 N 9.226941 11.343253 7.628457 0.000000 10 C 1.319577 1.359517 5.770336 10.036737 0.000000 11 C 2.201616 1.320762 5.662055 11.377163 2.088943 12 C 2.435764 3.602675 3.348400 10.005626 3.475202 13 C 3.281057 4.363983 2.969619 10.015996 4.256193 14 C 4.615717 5.856952 2.477364 10.048673 5.712498 15 C 5.708920 6.853510 3.164257 10.350427 6.722933 16 C 4.749130 6.427961 1.301763 8.885583 6.008252 17 C 6.099454 8.074730 2.308094 7.753154 7.416495 18 C 5.304762 7.403532 1.381216 6.859960 6.612795 19 C 8.300683 10.468298 6.487915 1.157949 9.192205 20 C 5.694028 7.919186 2.466480 5.385817 6.928795 21 C 6.610848 8.855032 3.731703 4.830904 7.810001 22 C 7.332618 9.586839 4.877001 3.508274 8.430911 23 C 7.243908 9.466820 5.082385 2.596091 8.250138 24 C 6.417132 8.596564 4.250783 3.508461 7.418560 25 C 5.586380 7.780327 2.869402 4.832005 6.713338 26 C 3.966630 4.255720 4.433919 11.371349 4.564483 27 C 4.309076 4.309893 5.216170 11.583881 4.638289 28 C 5.372635 4.838682 6.564611 12.912463 5.451246 29 C 6.065047 5.296363 7.223309 13.976484 6.129744 30 C 5.827200 5.248457 6.683702 13.808711 6.073379 31 C 4.845275 4.745812 5.348057 12.568475 5.338576 32 H 2.099660 2.152069 6.403430 9.774792 1.080749 33 H 3.229915 2.150905 6.134336 12.304815 3.150092 34 H 3.217441 4.979646 1.977054 8.180811 4.341102 35 H 5.108668 6.100771 3.321229 10.943523 6.142718 36 H 6.975849 8.973528 3.350937 7.706315 8.281880 37 H 6.980552 9.173692 4.068844 5.637145 8.204104 38 H 8.166433 10.403789 5.836271 3.487751 9.236946 39 H 6.669154 8.743879 4.893346 3.488144 7.550101 40 H 5.163925 7.251029 2.520943 5.647780 6.261453 41 H 4.109119 4.393296 4.984589 10.807519 4.448633 42 H 7.001463 6.002933 8.298383 14.986711 6.937397 43 H 6.624039 5.925748 7.431408 14.701332 6.846515 44 H 3.264467 3.970659 4.034807 10.905793 4.128802 45 H 2.522250 4.196779 2.734125 9.136799 3.756735 46 H 5.583971 6.872963 2.968101 9.612495 6.585810 47 H 6.624235 7.853873 3.464518 10.531327 7.700307 48 H 6.029194 6.830715 4.169222 11.308349 6.892749 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.340170 1.550133 0.000000 14 C 4.754962 2.547337 1.559974 0.000000 15 C 5.827554 3.914035 2.551079 1.534580 0.000000 16 C 5.435268 2.956844 2.518729 1.506667 2.483388 17 C 7.216252 4.762361 4.810398 3.914168 4.678002 18 C 6.681674 4.355728 4.268378 3.669679 4.344200 19 C 10.416901 8.933446 8.936539 8.922319 9.254537 20 C 7.409608 5.334281 5.286932 4.936477 5.475290 21 C 8.397883 6.366648 6.523644 6.143186 6.765208 22 C 9.285240 7.446670 7.593549 7.342667 7.879497 23 C 9.287444 7.636903 7.628081 7.536786 7.918079 24 C 8.405754 6.805312 6.607891 6.599945 6.859026 25 C 7.421097 5.608256 5.350997 5.237068 5.548385 26 C 3.205182 2.506585 1.523959 2.531182 3.006384 27 C 3.594111 3.568939 2.537011 3.623739 3.675258 28 C 4.222013 4.698942 3.806981 4.768807 4.683502 29 C 4.521046 5.054577 4.348137 5.121273 5.137068 30 C 4.212873 4.367978 3.843110 4.414439 4.679515 31 C 3.557187 3.090487 2.553780 3.112242 3.643281 32 H 3.132567 4.461141 5.181504 6.619231 7.568770 33 H 1.081514 2.856600 3.538550 4.810254 5.840369 34 H 4.351987 2.646139 1.931017 2.508641 3.070596 35 H 4.876056 2.762247 2.165324 1.092963 2.159836 36 H 8.138566 5.718856 5.868341 4.950111 5.679225 37 H 8.632311 6.513402 6.806423 6.303958 7.042601 38 H 10.123592 8.306037 8.553458 8.274029 8.860618 39 H 8.661550 7.270188 6.957279 7.080219 7.201551 40 H 6.868716 5.128474 4.639559 4.612871 4.771054 41 H 3.908647 3.821057 2.739816 3.875072 3.818914 42 H 5.344668 6.099614 5.431078 6.173035 6.106097 43 H 4.865376 5.044486 4.688190 5.085111 5.396703 44 H 2.735336 1.091191 2.189032 2.810184 4.234080 45 H 3.311866 1.091433 2.178586 2.765841 4.189317 46 H 6.002649 4.198514 2.770152 2.164967 1.092000 47 H 6.785697 4.710282 3.502125 2.169545 1.092009 48 H 5.788091 4.239682 2.812103 2.173127 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.430063 0.000000 18 C 2.224395 1.367031 0.000000 19 C 7.737042 6.608696 5.702017 0.000000 20 C 3.595728 2.535385 1.474233 4.227868 0.000000 21 C 4.715856 3.024312 2.501922 3.721187 1.401065 22 C 5.973037 4.402308 3.774158 2.455031 2.421081 23 C 6.315382 5.195616 4.263884 1.438142 2.789726 24 C 5.539987 4.939302 3.765104 2.454933 2.421183 25 C 4.155795 3.758782 2.487224 3.722045 1.400467 26 C 3.860978 6.236190 5.758535 10.318970 6.777153 27 C 4.886621 7.252298 6.584965 10.595431 7.417179 28 C 6.136646 8.537538 7.935010 11.942621 8.798511 29 C 6.574762 8.974284 8.560352 12.967116 9.573388 30 C 5.854506 8.179445 7.946866 12.749787 9.092301 31 C 4.506632 6.814076 6.585611 11.490152 7.751991 32 H 6.804316 8.042841 7.147795 9.023533 7.257297 33 H 5.687783 7.592777 7.199339 11.313076 8.078824 34 H 2.488113 4.243673 3.227876 7.126700 3.828878 35 H 2.120843 4.259211 4.328764 9.803524 5.703653 36 H 3.488687 1.079888 2.209966 6.601471 2.936604 37 H 4.817975 2.735044 2.724671 4.588563 2.160842 38 H 6.861753 5.068438 4.649374 2.673651 3.405593 39 H 6.185376 5.879501 4.636420 2.673585 3.405828 40 H 3.776466 4.027262 2.685771 4.597490 2.150726 41 H 4.924788 7.180125 6.336701 9.862763 6.983508 42 H 7.639880 10.041023 9.638451 13.992155 10.646784 43 H 6.488384 8.720292 8.631088 13.624342 9.850609 44 H 3.342443 5.068963 4.941025 9.816750 6.062865 45 H 2.572086 3.923469 3.506088 8.053116 4.429777 46 H 2.756884 4.791080 4.173833 8.553329 5.068231 47 H 2.695136 4.495002 4.395940 9.426816 5.581253 48 H 3.437692 5.711841 5.399047 10.228829 6.520759 21 22 23 24 25 21 C 0.000000 22 C 1.385907 0.000000 23 C 2.407058 1.400033 0.000000 24 C 2.791704 2.429239 1.399085 0.000000 25 C 2.417329 2.792012 2.407299 1.386970 0.000000 26 C 8.037648 9.086018 9.047997 7.955158 6.740315 27 C 8.738254 9.656244 9.421797 8.215420 7.123198 28 C 10.120162 11.042106 10.789954 9.565198 8.493468 29 C 10.854209 11.875240 11.751801 10.585315 9.433429 30 C 10.305086 11.423538 11.461407 10.391063 9.153498 31 C 8.942166 10.081794 10.175373 9.154019 7.887142 32 H 8.056725 8.512763 8.223257 7.436468 6.919142 33 H 9.089726 10.064834 10.130745 9.237255 8.170419 34 H 5.153925 6.040687 5.872311 4.756532 3.573505 35 H 6.798153 8.069704 8.394546 7.545816 6.169777 36 H 2.925017 4.245509 5.261135 5.279923 4.283552 37 H 1.084660 2.135848 3.386940 3.876155 3.403878 38 H 2.149337 1.084008 2.156891 3.409739 3.875978 39 H 3.875814 3.409895 2.155937 1.084136 2.150501 40 H 3.397758 3.875784 3.392085 2.145304 1.083809 41 H 8.325817 9.129127 8.761012 7.499571 6.508621 42 H 11.933501 12.944924 12.795349 11.609478 10.477825 43 H 11.013253 12.183764 12.307311 11.286065 10.016468 44 H 7.008901 8.169854 8.489734 7.733446 6.498606 45 H 5.364450 6.455863 6.741809 6.029983 4.847661 46 H 6.425172 7.410780 7.279850 6.124649 4.893256 47 H 6.780889 7.934492 8.075856 7.110441 5.798148 48 H 7.825561 8.926338 8.915526 7.804861 6.523072 26 27 28 29 30 26 C 0.000000 27 C 1.394328 0.000000 28 C 2.403644 1.386370 0.000000 29 C 2.824531 2.432449 1.385466 0.000000 30 C 2.444392 2.791712 2.382191 1.391318 0.000000 31 C 1.394877 2.381534 2.718917 2.393318 1.384776 32 H 5.531916 5.461631 6.242392 7.012359 7.067597 33 H 3.046051 3.542126 3.910124 3.885781 3.429384 34 H 3.199691 3.616889 5.002754 5.884080 5.638914 35 H 2.743126 4.022320 4.969821 5.021844 4.066100 36 H 7.287254 8.326296 9.605104 10.008490 9.167184 37 H 8.325851 9.165284 10.529278 11.147248 10.474394 38 H 10.059790 10.675032 12.061135 12.862888 12.364579 39 H 8.191905 8.269929 9.571533 10.686046 10.632078 40 H 5.931186 6.198273 7.548954 8.540797 8.353919 41 H 2.150833 1.082291 2.146885 3.405919 3.873845 42 H 3.907530 3.405968 2.145347 1.083295 2.165862 43 H 3.410246 3.874679 3.380720 2.166402 1.083588 44 H 2.747019 3.991207 4.918400 4.970101 4.035762 45 H 3.457252 4.471101 5.688293 6.113908 5.417770 46 H 3.347525 3.694209 4.800148 5.516393 5.289784 47 H 4.007469 4.730838 5.656393 5.989757 5.435047 48 H 2.667708 3.178033 3.938411 4.280616 3.910512 31 32 33 34 35 31 C 0.000000 32 H 6.374266 0.000000 33 H 2.971393 4.165304 0.000000 34 H 4.434295 4.969902 4.928093 0.000000 35 H 2.796811 7.125221 4.719086 3.514382 0.000000 36 H 7.805891 8.864120 8.516922 5.284398 5.202029 37 H 9.092873 8.520821 9.253772 5.682705 6.805359 38 H 11.009213 9.280837 10.904539 7.064595 8.938729 39 H 9.467729 7.472676 9.524104 5.037497 8.088577 40 H 7.143889 6.525665 7.584521 2.783359 5.628496 41 H 3.371856 5.123881 4.131953 3.185986 4.516445 42 H 3.388283 7.770468 4.647788 6.937122 6.028565 43 H 2.134590 7.860695 3.941144 6.556696 4.534260 44 H 2.800246 5.165146 2.693177 3.631551 2.579536 45 H 4.099331 4.605134 3.798119 2.526561 3.095005 46 H 4.288418 7.320915 6.178596 2.622922 3.062954 47 H 4.441746 8.546526 6.759129 3.892630 2.514560 48 H 3.111355 7.776217 5.647432 3.724467 2.483746 36 37 38 39 40 36 H 0.000000 37 H 2.305115 0.000000 38 H 4.709281 2.464147 0.000000 39 H 6.294263 4.960231 4.302443 0.000000 40 H 4.753486 4.298246 4.959767 2.479146 0.000000 41 H 8.256895 8.865530 10.170899 7.449377 5.536217 42 H 11.070701 12.230336 13.936917 11.671187 9.565848 43 H 9.656160 11.096875 13.091602 11.581309 9.261147 44 H 5.954902 7.007877 8.972132 8.262243 6.071511 45 H 4.829113 5.473828 7.276980 6.602054 4.539872 46 H 5.804303 6.860915 8.438039 6.352630 4.008419 47 H 5.388836 6.969385 8.867887 7.526963 5.132335 48 H 6.710855 8.105457 9.918077 8.070213 5.680100 41 42 43 44 45 41 H 0.000000 42 H 4.287043 0.000000 43 H 4.956930 2.528741 0.000000 44 H 4.485581 5.967436 4.507412 0.000000 45 H 4.552323 7.169343 6.067042 1.778029 0.000000 46 H 3.522701 6.479348 6.126563 4.755455 4.378042 47 H 4.895854 6.910165 6.019660 4.914832 4.848909 48 H 3.518157 5.183117 4.621525 4.442067 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776212 1.772782 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358739 0.0722433 0.0650782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865772969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000221 -0.000059 0.000108 Rot= 1.000000 0.000003 -0.000002 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1364 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315511 A.U. after 6 cycles NFock= 6 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 -0.000001652 -0.000006577 -0.000002781 2 9 -0.000003466 0.000001953 0.000000474 3 9 -0.000002843 0.000003969 0.000002388 4 8 0.000005202 0.000004276 0.000000141 5 7 -0.000022770 -0.000000634 0.000008883 6 7 0.000005021 0.000004518 -0.000001898 7 7 -0.000006671 -0.000003356 0.000010313 8 7 -0.000007344 -0.000000766 -0.000003558 9 7 -0.000003062 0.000002709 -0.000004429 10 6 0.000008376 0.000008201 -0.000001745 11 6 -0.000002770 -0.000006231 -0.000002578 12 6 0.000009828 0.000001757 -0.000005701 13 6 -0.000008658 -0.000006831 0.000007865 14 6 0.000012817 0.000009470 0.000002697 15 6 -0.000007812 -0.000003078 -0.000000283 16 6 0.000002707 -0.000002108 0.000004335 17 6 0.000001319 0.000002266 0.000002336 18 6 0.000001542 -0.000005265 -0.000000950 19 6 0.000005654 -0.000000023 0.000005374 20 6 -0.000000410 0.000000733 -0.000002728 21 6 0.000001907 -0.000005456 0.000001090 22 6 -0.000005981 0.000003387 -0.000005188 23 6 0.000006064 -0.000003419 0.000001765 24 6 -0.000007316 0.000005322 -0.000003607 25 6 0.000008725 -0.000000593 0.000000060 26 6 0.000003884 -0.000002470 -0.000008569 27 6 0.000000926 -0.000002198 0.000006130 28 6 0.000000691 0.000003743 -0.000004285 29 6 0.000004926 0.000001283 -0.000003568 30 6 -0.000000176 -0.000001401 0.000006380 31 6 -0.000001988 0.000002028 -0.000007733 32 1 -0.000001809 0.000002925 0.000002960 33 1 0.000000091 0.000004269 -0.000000136 34 1 -0.000001783 -0.000000091 -0.000001662 35 1 0.000000134 -0.000000077 -0.000000376 36 1 -0.000000935 -0.000002399 -0.000002014 37 1 -0.000000011 -0.000002560 0.000000799 38 1 -0.000000080 -0.000001545 0.000001218 39 1 0.000004088 0.000000640 -0.000000157 40 1 0.000003141 -0.000000342 0.000000425 41 1 -0.000000583 0.000003369 0.000001682 42 1 0.000000404 0.000000788 0.000001628 43 1 -0.000002730 -0.000000478 0.000000907 44 1 -0.000006345 -0.000002127 -0.000001213 45 1 -0.000002909 -0.000002130 0.000000554 46 1 0.000005377 0.000000722 -0.000000317 47 1 0.000004351 -0.000002593 -0.000002030 48 1 0.000002927 -0.000003580 -0.000002899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022770 RMS 0.000004535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010712 RMS 0.000002474 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= -2.21D-08 DEPred=-2.38D-08 R= 9.26D-01 Trust test= 9.26D-01 RLast= 1.23D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00292 0.00323 0.00694 0.00799 Eigenvalues --- 0.00986 0.01120 0.01262 0.01424 0.01631 Eigenvalues --- 0.01770 0.01795 0.01874 0.02094 0.02101 Eigenvalues --- 0.02150 0.02156 0.02185 0.02186 0.02197 Eigenvalues --- 0.02209 0.02213 0.02215 0.02218 0.02233 Eigenvalues --- 0.02244 0.02259 0.02266 0.02271 0.02341 Eigenvalues --- 0.02384 0.02474 0.02504 0.02615 0.03168 Eigenvalues --- 0.04445 0.04754 0.04906 0.05019 0.05495 Eigenvalues --- 0.05603 0.05663 0.05873 0.06171 0.06691 Eigenvalues --- 0.07053 0.08328 0.08515 0.09458 0.12645 Eigenvalues --- 0.15401 0.15812 0.15955 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16015 0.16029 0.16233 0.16789 0.17332 Eigenvalues --- 0.18701 0.19452 0.20731 0.22011 0.22149 Eigenvalues --- 0.22532 0.22929 0.23299 0.23536 0.23935 Eigenvalues --- 0.24198 0.24618 0.24692 0.24826 0.24992 Eigenvalues --- 0.25021 0.25137 0.25307 0.25920 0.25980 Eigenvalues --- 0.27216 0.28692 0.29108 0.29594 0.30663 Eigenvalues --- 0.31344 0.33040 0.34475 0.34542 0.34574 Eigenvalues --- 0.34636 0.34720 0.34866 0.35098 0.35363 Eigenvalues --- 0.35418 0.35493 0.35541 0.35550 0.35596 Eigenvalues --- 0.35607 0.35763 0.35791 0.36076 0.36759 Eigenvalues --- 0.38534 0.39805 0.39910 0.41935 0.42531 Eigenvalues --- 0.42968 0.43408 0.44935 0.45796 0.46521 Eigenvalues --- 0.46727 0.46902 0.47026 0.47261 0.47618 Eigenvalues --- 0.47766 0.48117 0.50017 0.50900 0.52651 Eigenvalues --- 0.53476 0.53708 0.54493 0.56176 0.60143 Eigenvalues --- 0.64825 0.67522 1.29683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.77656532D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22054 0.04131 -0.36814 0.04066 0.06563 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028369 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00001 -0.00000 -0.00001 3.27684 R2 3.24450 0.00000 -0.00000 0.00001 0.00000 3.24451 R3 2.55757 0.00000 -0.00001 0.00001 0.00000 2.55757 R4 2.53981 -0.00000 0.00002 -0.00001 0.00001 2.53982 R5 2.65613 0.00000 0.00002 0.00000 0.00002 2.65616 R6 1.84166 -0.00000 -0.00000 0.00001 0.00000 1.84167 R7 2.54757 0.00001 0.00002 0.00001 0.00003 2.54760 R8 2.54183 0.00000 -0.00002 0.00001 -0.00001 2.54183 R9 2.73999 -0.00000 0.00000 -0.00001 -0.00001 2.73998 R10 2.49364 0.00000 -0.00000 0.00001 0.00000 2.49364 R11 2.56911 -0.00001 -0.00001 -0.00001 -0.00002 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00001 2.49588 R13 2.45998 -0.00001 -0.00001 0.00000 -0.00001 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00001 2.61011 R15 2.18821 -0.00001 -0.00001 0.00000 -0.00001 2.18820 R16 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00004 0.00001 -0.00003 2.92930 R19 2.06205 0.00000 0.00001 -0.00000 0.00001 2.06206 R20 2.06251 0.00000 0.00001 -0.00000 0.00000 2.06251 R21 2.94792 -0.00001 -0.00003 0.00000 -0.00003 2.94789 R22 2.87987 0.00001 -0.00002 0.00003 0.00002 2.87988 R23 2.89994 0.00001 -0.00001 0.00003 0.00002 2.89995 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06540 0.00000 0.00001 -0.00000 0.00001 2.06541 R26 2.06358 0.00000 -0.00001 0.00001 0.00000 2.06358 R27 2.06360 -0.00000 0.00001 -0.00001 -0.00000 2.06360 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00001 0.00001 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 -0.00001 0.00001 0.00000 2.78590 R32 2.71770 0.00000 0.00002 -0.00001 0.00001 2.71770 R33 2.64763 0.00000 -0.00002 0.00002 -0.00000 2.64763 R34 2.64650 0.00000 -0.00001 0.00002 0.00001 2.64650 R35 2.61898 -0.00000 0.00000 -0.00001 -0.00001 2.61898 R36 2.04971 0.00000 0.00001 -0.00000 0.00000 2.04971 R37 2.64568 0.00000 -0.00002 0.00002 -0.00000 2.64568 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64389 0.00000 -0.00001 0.00001 -0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00001 -0.00001 2.62099 R41 2.04872 0.00000 -0.00000 0.00001 0.00001 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63490 -0.00000 0.00000 -0.00001 -0.00001 2.63489 R44 2.63594 0.00001 0.00001 0.00000 0.00001 2.63595 R45 2.61986 0.00000 -0.00001 0.00002 0.00000 2.61986 R46 2.04523 -0.00000 -0.00001 -0.00000 -0.00001 2.04523 R47 2.61815 -0.00000 -0.00001 0.00000 -0.00001 2.61814 R48 2.62921 0.00000 0.00000 0.00000 0.00001 2.62922 R49 2.04713 -0.00000 -0.00001 0.00000 -0.00001 2.04712 R50 2.61685 -0.00000 0.00000 -0.00001 -0.00001 2.61684 R51 2.04768 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00001 -0.00000 1.56248 A2 1.86843 -0.00000 -0.00002 0.00002 0.00000 1.86844 A3 1.91402 -0.00001 0.00001 -0.00003 -0.00002 1.91400 A4 2.11176 0.00001 -0.00002 0.00003 0.00001 2.11178 A5 2.25535 0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79086 0.00001 -0.00002 0.00004 0.00002 1.79088 A7 1.78717 0.00001 -0.00001 0.00002 0.00002 1.78718 A8 1.95432 0.00000 0.00001 0.00001 0.00001 1.95433 A9 2.00620 -0.00001 0.00002 -0.00004 -0.00002 2.00618 A10 2.12427 0.00000 0.00000 0.00001 0.00001 2.12428 A11 2.15270 0.00000 -0.00002 0.00003 0.00001 2.15271 A12 1.92651 0.00000 0.00000 0.00000 0.00001 1.92651 A13 2.14313 0.00000 0.00003 0.00001 0.00004 2.14317 A14 2.21351 -0.00000 -0.00003 -0.00001 -0.00005 2.21346 A15 1.94480 0.00001 0.00003 0.00001 0.00003 1.94484 A16 1.90213 0.00000 -0.00003 0.00005 0.00001 1.90215 A17 1.85986 -0.00000 -0.00003 0.00002 -0.00001 1.85985 A18 1.93285 -0.00000 -0.00003 -0.00001 -0.00004 1.93282 A19 1.91823 -0.00000 0.00003 -0.00004 -0.00000 1.91822 A20 1.90418 0.00000 0.00003 -0.00003 0.00000 1.90418 A21 1.91243 0.00000 0.00002 -0.00002 -0.00001 1.91243 A22 1.93152 0.00000 -0.00005 0.00007 0.00002 1.93155 A23 1.86742 -0.00000 -0.00002 0.00002 -0.00000 1.86742 A24 1.91950 -0.00000 -0.00001 -0.00002 -0.00003 1.91947 A25 1.90676 0.00000 0.00002 -0.00001 0.00001 1.90677 A26 1.92540 0.00000 0.00004 -0.00003 0.00001 1.92541 A27 1.93816 0.00000 0.00000 0.00002 0.00002 1.93818 A28 1.92727 0.00000 0.00002 0.00000 0.00002 1.92730 A29 1.88705 -0.00000 -0.00000 -0.00000 -0.00001 1.88705 A30 1.91083 -0.00001 -0.00003 -0.00001 -0.00004 1.91078 A31 1.90976 0.00000 0.00001 0.00000 0.00001 1.90977 A32 1.88995 0.00000 -0.00000 -0.00001 -0.00001 1.88994 A33 1.91777 -0.00000 -0.00000 -0.00002 -0.00003 1.91774 A34 1.92406 0.00000 0.00000 0.00002 0.00002 1.92408 A35 1.92872 0.00001 0.00001 0.00003 0.00004 1.92875 A36 1.89979 0.00000 0.00000 -0.00001 -0.00000 1.89979 A37 1.89917 -0.00000 -0.00001 -0.00001 -0.00002 1.89915 A38 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89377 A39 1.98795 0.00000 -0.00000 0.00000 0.00000 1.98795 A40 2.13722 0.00000 -0.00002 0.00003 0.00001 2.13723 A41 2.15782 -0.00000 0.00003 -0.00004 -0.00001 2.15781 A42 1.92597 -0.00000 -0.00001 0.00001 0.00001 1.92598 A43 2.10943 -0.00000 0.00000 -0.00002 -0.00001 2.10941 A44 2.24754 0.00000 0.00000 0.00000 0.00001 2.24755 A45 1.99397 -0.00000 -0.00000 -0.00001 -0.00002 1.99395 A46 2.08483 -0.00000 -0.00001 0.00000 -0.00000 2.08483 A47 2.20430 0.00000 0.00001 0.00001 0.00002 2.20432 A48 2.11062 -0.00000 0.00000 -0.00001 -0.00001 2.11061 A49 2.09076 0.00000 0.00001 0.00001 0.00002 2.09078 A50 2.08180 -0.00000 -0.00001 -0.00000 -0.00001 2.08179 A51 2.10518 0.00000 0.00000 0.00000 0.00001 2.10519 A52 2.09823 0.00000 0.00000 0.00001 0.00001 2.09824 A53 2.07963 -0.00000 -0.00001 -0.00001 -0.00002 2.07961 A54 2.08632 0.00000 0.00001 -0.00000 0.00001 2.08632 A55 2.10268 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0.00001 -0.00001 2.07379 A74 2.14149 0.00000 0.00003 -0.00001 0.00002 2.14151 A75 2.06232 -0.00000 -0.00002 0.00000 -0.00001 2.06230 A76 2.09771 0.00000 0.00002 -0.00001 0.00001 2.09772 A77 2.12316 0.00000 -0.00000 0.00001 0.00000 2.12316 A78 2.07886 0.00000 0.00001 -0.00000 0.00001 2.07887 A79 2.12366 0.00000 -0.00001 0.00001 0.00001 2.12366 A80 2.08067 -0.00000 -0.00000 -0.00001 -0.00001 2.08065 A81 2.07847 0.00000 0.00001 -0.00001 0.00001 2.07847 A82 2.05551 -0.00000 -0.00000 0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 -0.00001 0.00001 -0.00000 2.14914 A84 3.14159 0.00000 -0.00005 0.00006 0.00001 3.14159 A85 3.14186 0.00000 0.00009 -0.00005 0.00003 3.14190 D1 -0.00030 0.00000 0.00002 0.00001 0.00003 -0.00027 D2 3.12098 -0.00000 0.00005 -0.00012 -0.00008 3.12090 D3 0.00722 -0.00000 -0.00002 -0.00001 -0.00004 0.00718 D4 -3.11261 -0.00000 -0.00005 0.00003 -0.00003 -3.11264 D5 1.23903 -0.00000 -0.00003 0.00011 0.00008 1.23910 D6 -0.88064 0.00000 -0.00000 0.00011 0.00010 -0.88053 D7 -2.97890 0.00000 -0.00001 0.00009 0.00009 -2.97882 D8 0.00611 0.00000 0.00004 0.00000 0.00004 0.00615 D9 3.08497 -0.00000 -0.00015 0.00002 -0.00012 3.08485 D10 -0.00730 -0.00000 -0.00005 -0.00002 -0.00007 -0.00737 D11 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D12 -3.07948 -0.00000 0.00016 -0.00004 0.00012 -3.07936 D13 0.07090 0.00000 0.00021 -0.00003 0.00018 0.07108 D14 -1.57104 0.00000 0.00003 0.00001 0.00004 -1.57100 D15 2.57398 0.00000 0.00008 -0.00002 0.00006 2.57404 D16 0.52141 0.00000 0.00008 -0.00002 0.00005 0.52147 D17 1.49428 -0.00000 -0.00020 0.00003 -0.00017 1.49411 D18 -0.64388 -0.00000 -0.00015 0.00000 -0.00015 -0.64403 D19 -2.69645 -0.00000 -0.00016 0.00000 -0.00015 -2.69660 D20 -0.00316 0.00000 -0.00003 0.00002 -0.00001 -0.00316 D21 3.13166 -0.00000 -0.00004 0.00001 -0.00003 3.13163 D22 -0.00102 -0.00000 -0.00000 -0.00003 -0.00003 -0.00105 D23 -3.13572 -0.00000 0.00001 -0.00002 -0.00001 -3.13573 D24 0.00493 0.00000 0.00003 0.00003 0.00006 0.00499 D25 3.13730 0.00000 -0.00002 0.00001 -0.00001 3.13730 D26 -0.00670 -0.00000 -0.00001 -0.00001 -0.00002 -0.00672 D27 -3.12771 0.00000 -0.00004 0.00013 0.00009 -3.12762 D28 0.01262 -0.00000 -0.00000 -0.00001 -0.00001 0.01261 D29 3.14121 0.00000 0.00002 -0.00001 0.00001 3.14122 D30 0.94928 -0.00000 -0.00009 -0.00008 -0.00017 0.94911 D31 3.07617 -0.00000 -0.00014 -0.00002 -0.00017 3.07600 D32 -1.09138 -0.00000 -0.00008 -0.00009 -0.00017 -1.09155 D33 3.06967 0.00000 -0.00013 -0.00002 -0.00015 3.06952 D34 -1.08663 0.00000 -0.00019 0.00004 -0.00015 -1.08678 D35 1.02902 0.00000 -0.00013 -0.00002 -0.00015 1.02886 D36 -1.10832 -0.00000 -0.00009 -0.00009 -0.00018 -1.10850 D37 1.01856 -0.00000 -0.00015 -0.00003 -0.00017 1.01839 D38 3.13421 -0.00000 -0.00009 -0.00009 -0.00018 3.13403 D39 -1.01029 0.00000 0.00004 -0.00007 -0.00003 -1.01032 D40 1.11279 -0.00000 0.00002 -0.00007 -0.00005 1.11274 D41 -3.10561 -0.00000 0.00003 -0.00008 -0.00005 -3.10566 D42 -3.12578 0.00000 0.00006 -0.00007 -0.00002 -3.12580 D43 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-1.09448 -0.00000 0.00007 -0.00015 -0.00008 -1.09457 D62 0.99886 0.00000 0.00007 -0.00012 -0.00005 0.99881 D63 2.35073 0.00000 0.00010 0.00002 0.00012 2.35085 D64 -0.81317 -0.00000 0.00013 -0.00013 0.00000 -0.81316 D65 -1.79329 0.00000 0.00010 0.00004 0.00014 -1.79315 D66 1.32600 0.00000 0.00013 -0.00011 0.00002 1.32602 D67 0.28772 0.00000 0.00009 0.00003 0.00012 0.28784 D68 -2.87618 -0.00000 0.00012 -0.00012 0.00000 -2.87617 D69 -0.01262 0.00000 0.00002 0.00001 0.00003 -0.01258 D70 -3.14017 0.00000 -0.00001 0.00002 0.00001 -3.14016 D71 3.10502 0.00000 0.00005 -0.00003 0.00002 3.10504 D72 -0.02254 -0.00000 0.00003 -0.00002 0.00000 -0.02253 D73 2.86079 0.00000 0.00013 0.00022 0.00035 2.86114 D74 -0.28193 0.00000 0.00013 0.00022 0.00035 -0.28158 D75 -0.29550 0.00000 0.00016 0.00022 0.00037 -0.29513 D76 2.84496 0.00000 0.00016 0.00021 0.00037 2.84533 D77 3.12916 -0.00000 0.00001 -0.00001 0.00001 3.12916 D78 -0.03070 -0.00000 0.00001 0.00000 0.00001 -0.03069 D79 -0.01131 -0.00000 0.00001 -0.00000 0.00001 -0.01131 D80 3.11201 -0.00000 0.00000 0.00000 0.00001 3.11202 D81 -3.13260 0.00000 -0.00001 0.00001 -0.00000 -3.13260 D82 0.00109 0.00000 -0.00000 0.00000 -0.00000 0.00109 D83 0.00788 0.00000 -0.00001 0.00000 -0.00000 0.00788 D84 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D85 0.00696 -0.00000 -0.00001 -0.00000 -0.00001 0.00696 D86 3.13933 0.00000 -0.00001 0.00001 0.00000 3.13933 D87 -3.11655 -0.00000 -0.00000 -0.00001 -0.00001 -3.11656 D88 0.01581 0.00000 -0.00000 0.00000 0.00000 0.01581 D89 3.13862 0.00000 -0.00000 0.00002 0.00001 3.13863 D90 0.00088 0.00000 0.00000 0.00000 0.00001 0.00089 D91 0.00621 0.00000 -0.00000 0.00000 0.00000 0.00621 D92 -3.13153 -0.00000 0.00000 -0.00001 -0.00001 -3.13154 D93 3.14119 -0.00000 0.00001 -0.00001 -0.00001 3.14119 D94 0.00316 -0.00000 0.00001 -0.00002 -0.00001 0.00315 D95 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D96 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 0.00000 -0.00001 0.00000 -0.00000 -3.13383 D99 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D100 0.00419 0.00000 -0.00001 0.00001 -0.00000 0.00419 D101 -3.11105 0.00000 0.00003 -0.00000 0.00003 -3.11103 D102 0.02611 0.00000 0.00001 -0.00000 0.00001 0.02612 D103 0.00055 -0.00000 -0.00001 0.00000 -0.00001 0.00054 D104 3.13772 -0.00000 -0.00003 0.00000 -0.00003 3.13769 D105 -0.01940 0.00000 -0.00001 -0.00001 -0.00002 -0.01942 D106 3.10956 -0.00000 -0.00002 -0.00000 -0.00003 3.10954 D107 -3.13058 0.00000 0.00004 -0.00002 0.00002 -3.13057 D108 -0.00162 -0.00000 0.00002 -0.00001 0.00001 -0.00161 D109 3.14025 0.00000 -0.00001 0.00002 0.00001 3.14026 D110 0.00085 0.00000 0.00001 -0.00000 0.00001 0.00085 D111 0.00309 0.00000 0.00001 0.00002 0.00003 0.00312 D112 -3.13631 0.00000 0.00003 -0.00000 0.00002 -3.13628 D113 -3.14060 -0.00000 0.00001 -0.00001 -0.00001 -3.14061 D114 0.00041 -0.00000 0.00002 -0.00002 0.00000 0.00041 D115 -0.00121 -0.00000 -0.00001 0.00001 -0.00000 -0.00122 D116 3.13980 -0.00000 0.00000 0.00000 0.00001 3.13981 D117 0.00016 -0.00000 0.00002 -0.00002 0.00000 0.00017 D118 3.14050 0.00000 0.00001 0.00000 0.00001 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00001 -0.00001 -3.14085 D120 -0.00050 -0.00000 -0.00000 0.00001 0.00000 -0.00050 D121 3.13039 -0.00000 -0.00004 0.00002 -0.00001 3.13038 D122 0.00127 0.00000 -0.00002 0.00002 -0.00000 0.00126 D123 -0.00998 -0.00000 -0.00003 0.00001 -0.00003 -0.01000 D124 -3.13910 0.00000 -0.00002 -0.00000 -0.00002 -3.13912 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001633 0.000006 NO RMS Displacement 0.000284 0.000004 NO Predicted change in Energy=-7.248700D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962918 7.948170 6.665515 2 9 0 -2.010589 10.803365 2.889499 3 9 0 2.351659 9.528027 -0.056450 4 8 0 1.107097 8.410776 4.443472 5 7 0 1.133655 11.171721 5.057111 6 7 0 2.183300 10.902679 5.859182 7 7 0 2.699544 12.558214 4.411602 8 7 0 -0.483155 7.355901 6.490800 9 7 0 3.712720 4.223706 12.038558 10 6 0 3.095034 11.758231 5.437212 11 6 0 1.459975 12.154833 4.199066 12 6 0 -0.086880 10.393242 5.138220 13 6 0 -0.044859 9.172959 4.183230 14 6 0 -1.330234 8.308262 4.366479 15 6 0 -1.303702 7.079670 3.447338 16 6 0 -1.463376 7.861172 5.799111 17 6 0 -2.194595 7.256300 8.036212 18 6 0 -0.876000 7.013129 7.769834 19 6 0 2.937990 4.697145 11.319889 20 6 0 0.107415 6.424053 8.696791 21 6 0 -0.142702 6.372047 10.074367 22 6 0 0.779876 5.803568 10.938316 23 6 0 1.975635 5.284835 10.427275 24 6 0 2.241937 5.338817 9.054829 25 6 0 1.309709 5.906384 8.198970 26 6 0 0.061716 9.664282 2.744577 27 6 0 1.176005 9.352546 1.966551 28 6 0 1.266852 9.841509 0.672453 29 6 0 0.287939 10.640035 0.103605 30 6 0 -0.828624 10.957050 0.870787 31 6 0 -0.919325 10.467344 2.162899 32 1 0 4.075919 11.811403 5.887832 33 1 0 0.771150 12.539110 3.459117 34 1 0 0.972405 7.974027 5.304223 35 1 0 -2.195383 8.928642 4.119039 36 1 0 -2.751079 7.051944 8.938830 37 1 0 -1.056484 6.793088 10.479601 38 1 0 0.584898 5.766448 12.004001 39 1 0 3.170569 4.935472 8.667127 40 1 0 1.505037 5.945666 7.133632 41 1 0 1.966064 8.735528 2.374525 42 1 0 0.401455 11.001356 -0.911325 43 1 0 -1.627693 11.577895 0.483222 44 1 0 -0.935452 11.038112 4.904167 45 1 0 -0.170999 10.053386 6.171976 46 1 0 -0.416002 6.478920 3.656040 47 1 0 -2.191768 6.465769 3.611493 48 1 0 -1.283097 7.386269 2.399160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828806 0.000000 3 F 8.713524 5.416116 0.000000 4 O 4.660097 4.226024 4.800675 0.000000 5 N 5.455288 3.836730 5.507610 2.828441 0.000000 6 N 5.988561 5.139804 6.075584 3.061377 1.348131 7 N 7.641735 5.251824 5.409857 4.442764 2.188848 8 N 2.555491 5.214157 7.457934 2.798788 4.385205 9 N 9.343734 12.639362 13.276955 9.055725 10.181704 10 C 7.261135 5.785326 5.975511 4.018068 2.082181 11 C 6.583416 3.947942 5.079825 3.768583 1.345077 12 C 4.072174 2.987575 5.803419 2.416284 1.449936 13 C 4.022055 2.862876 4.883058 1.405578 2.479438 14 C 2.842691 2.978236 5.882726 2.440701 3.840198 15 C 3.723433 3.831029 5.624291 2.928494 5.027619 16 C 1.734028 4.173941 7.184740 2.957558 4.272572 17 C 1.716919 6.253333 9.556168 5.014156 5.939934 18 C 2.539498 6.282583 8.831377 4.117132 5.356442 19 C 8.188594 11.525877 12.373451 8.026726 9.186847 20 C 3.984465 7.575550 9.554607 4.799703 6.069662 21 C 4.696600 8.645687 10.900252 6.117629 7.059661 22 C 6.071627 9.877658 11.714392 7.006254 7.970621 23 C 6.755257 10.156881 11.316119 6.806744 8.012679 24 C 6.293493 9.271275 10.028804 5.655917 7.157710 25 C 4.977521 7.949546 9.074906 4.518494 6.134007 26 C 5.240917 2.369169 3.620519 2.355917 2.961289 27 C 6.417416 3.620924 2.346378 2.650815 3.586468 28 C 7.575783 4.072111 1.344015 4.036472 4.583932 29 C 7.802108 3.615400 2.349706 4.947228 5.053231 30 C 6.869312 2.344326 3.607780 4.795270 4.628383 31 C 5.549420 1.353409 4.062901 3.679249 3.617642 32 H 8.066883 6.859426 6.597072 4.739656 3.123493 33 H 6.730601 3.327965 4.891200 4.257342 2.134185 34 H 4.164199 4.768049 5.749267 0.974568 3.211279 35 H 2.834604 2.249556 6.202384 3.358544 4.122363 36 H 2.452764 7.156527 10.634095 6.077844 6.865236 37 H 4.417686 8.637261 11.406300 6.613081 7.305651 38 H 6.770993 10.732252 12.756387 8.026628 8.819150 39 H 7.120566 9.729211 9.892571 5.845931 7.488126 40 H 4.918514 7.346396 8.077583 3.670433 5.635736 41 H 6.582355 4.511643 2.585803 2.263588 3.718092 42 H 8.834561 4.505932 2.589365 5.990233 6.015594 43 H 7.292358 2.556693 4.508709 5.761363 5.358216 44 H 4.093985 2.295629 6.139477 3.359634 2.079049 45 H 3.531335 3.836824 6.740408 2.705443 2.048346 46 H 4.207425 4.672378 5.544328 2.583011 5.136810 47 H 3.481270 4.401005 6.593479 3.918897 5.940895 48 H 4.619451 3.527921 4.881454 3.307848 5.218720 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482026 6.443346 0.000000 9 N 9.226727 11.342884 7.628475 0.000000 10 C 1.319579 1.359507 5.770095 10.036353 0.000000 11 C 2.201607 1.320765 5.661938 11.376962 2.088951 12 C 2.435781 3.602671 3.348425 10.005738 3.475222 13 C 3.281073 4.363927 2.969627 10.016021 4.256176 14 C 4.615635 5.856897 2.477353 10.048671 5.712421 15 C 5.708903 6.853483 3.164215 10.350366 6.722902 16 C 4.748960 6.427853 1.301755 8.885597 6.008090 17 C 6.099304 8.074694 2.308083 7.753179 7.416358 18 C 5.304574 7.403392 1.381213 6.859974 6.612582 19 C 8.300454 10.467937 6.487936 1.157945 9.191817 20 C 5.693805 7.918959 2.466477 5.385829 6.928506 21 C 6.610952 8.855164 3.731732 4.830910 7.810065 22 C 7.332676 9.586885 4.877026 3.508286 8.430903 23 C 7.243671 9.466489 5.082401 2.596092 8.249767 24 C 6.416553 8.595851 4.250764 3.508464 7.417803 25 C 5.585761 7.779630 2.869373 4.832009 6.712586 26 C 3.966801 4.255814 4.433925 11.371358 4.564638 27 C 4.309308 4.309960 5.216151 11.583836 4.638478 28 C 5.372906 4.838836 6.564597 12.912409 5.451513 29 C 6.065315 5.296612 7.223323 13.976463 6.130050 30 C 5.827412 5.248721 6.683725 13.808723 6.073650 31 C 4.845442 4.746010 5.348088 12.568512 5.338782 32 H 2.099668 2.152067 6.403142 9.774277 1.080750 33 H 3.229921 2.150883 6.134333 12.304698 3.150090 34 H 3.217336 4.979413 1.977043 8.180801 4.340904 35 H 5.108599 6.100795 3.321218 10.943532 6.142692 36 H 6.975707 8.973522 3.350928 7.706358 8.281758 37 H 6.980917 9.174150 4.068906 5.637143 8.204476 38 H 8.166674 10.404054 5.836308 3.487767 9.237152 39 H 6.668344 8.742857 4.893319 3.488135 7.549046 40 H 5.162968 7.249972 2.520893 5.647771 6.260339 41 H 4.109327 4.393245 4.984552 10.807446 4.448748 42 H 7.001749 6.003214 8.298394 14.986677 6.937734 43 H 6.624239 5.926059 7.431433 14.701357 6.846801 44 H 3.264507 3.970708 4.034930 10.906015 4.128865 45 H 2.522273 4.196796 2.734139 9.137025 3.756774 46 H 5.583892 6.872795 2.968075 9.612437 6.585671 47 H 6.624161 7.853853 3.464405 10.531156 7.700239 48 H 6.029329 6.830840 4.169215 11.308315 6.892884 11 12 13 14 15 11 C 0.000000 12 C 2.525465 0.000000 13 C 3.340112 1.550118 0.000000 14 C 4.754934 2.547284 1.559959 0.000000 15 C 5.827545 3.914013 2.551094 1.534588 0.000000 16 C 5.435222 2.956839 2.518739 1.506669 2.483359 17 C 7.216314 4.762480 4.810449 3.914164 4.677889 18 C 6.681638 4.355831 4.268418 3.669676 4.344114 19 C 10.416706 8.933554 8.936566 8.922321 9.254482 20 C 7.409507 5.334383 5.286956 4.936465 5.475202 21 C 8.398115 6.366998 6.523816 6.143220 6.765069 22 C 9.285397 7.446978 7.593693 7.342690 7.879371 23 C 9.287269 7.637008 7.628106 7.536785 7.918017 24 C 8.405234 6.805176 6.607765 6.599896 6.859014 25 C 7.420574 5.608078 5.350844 5.237013 5.548380 26 C 3.205231 2.506589 1.523968 2.531182 3.006403 27 C 3.594102 3.568951 2.537011 3.623730 3.675274 28 C 4.222057 4.698944 3.806980 4.768808 4.683534 29 C 4.521182 5.054577 4.348150 5.121303 5.137127 30 C 4.213052 4.367958 3.843117 4.414471 4.679572 31 C 3.557339 3.090468 2.553793 3.112273 3.643331 32 H 3.132577 4.461165 5.181493 6.619139 7.568727 33 H 1.081515 2.856633 3.538529 4.810322 5.840431 34 H 4.351808 2.646175 1.931032 2.508629 3.070595 35 H 4.876100 2.762167 2.165310 1.092968 2.159855 36 H 8.138661 5.718991 5.868395 4.950104 5.679097 37 H 8.632843 6.513953 6.806721 6.304042 7.042440 38 H 10.123944 8.306471 8.553676 8.274074 8.860465 39 H 8.660766 7.269897 6.957054 7.080149 7.201588 40 H 6.867857 5.128041 4.639231 4.612782 4.771136 41 H 3.908544 3.821074 2.739811 3.875051 3.818921 42 H 5.344817 6.099613 5.431088 6.173064 6.106155 43 H 4.865598 5.044454 4.688192 5.085142 5.396757 44 H 2.735379 1.091197 2.188996 2.810168 4.234055 45 H 3.311877 1.091435 2.178572 2.765701 4.189230 46 H 6.002512 4.198463 2.770112 2.164956 1.092002 47 H 6.785714 4.710254 3.502139 2.169568 1.092009 48 H 5.788204 4.239726 2.812188 2.173163 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430056 0.000000 18 C 2.224396 1.367034 0.000000 19 C 7.737059 6.608725 5.702034 0.000000 20 C 3.595726 2.535400 1.474234 4.227885 0.000000 21 C 4.715876 3.024276 2.501916 3.721194 1.401063 22 C 5.973052 4.402286 3.774154 2.455041 2.421082 23 C 6.315395 5.195641 4.263897 1.438147 2.789738 24 C 5.539974 4.939346 3.765111 2.454940 2.421179 25 C 4.155781 3.758844 2.487240 3.722055 1.400470 26 C 3.860995 6.236242 5.758570 10.318981 6.777169 27 C 4.886618 7.252308 6.584959 10.595390 7.417148 28 C 6.136652 8.537556 7.935009 11.942574 8.798483 29 C 6.574798 8.974346 8.560390 12.967103 9.573398 30 C 5.854549 8.179532 7.946925 12.749805 9.092336 31 C 4.506679 6.814170 6.585681 11.490193 7.752041 32 H 6.804115 8.042627 7.147508 9.023015 7.256916 33 H 5.687863 7.592992 7.199434 11.312973 8.078843 34 H 2.488107 4.243676 3.227873 7.126691 3.828857 35 H 2.120841 4.259221 4.328772 9.803536 5.703653 36 H 3.488677 1.079886 2.209973 6.601517 2.936634 37 H 4.818024 2.734961 2.724670 4.588560 2.160847 38 H 6.861776 5.068392 4.649367 2.673660 3.405595 39 H 6.185360 5.879565 4.636433 2.673582 3.405828 40 H 3.776452 4.027368 2.685809 4.597490 2.150737 41 H 4.924768 7.180104 6.336667 9.862693 6.983448 42 H 7.639915 10.041082 9.638484 13.992130 10.646787 43 H 6.488429 8.720391 8.631156 13.624373 9.850655 44 H 3.342540 5.069245 4.941262 9.816970 6.063094 45 H 2.571977 3.923519 3.506186 8.053330 4.429928 46 H 2.756876 4.790994 4.173761 8.553279 5.068151 47 H 2.695065 4.494784 4.395754 9.426655 5.581061 48 H 3.437688 5.711749 5.398991 10.228801 6.520701 21 22 23 24 25 21 C 0.000000 22 C 1.385903 0.000000 23 C 2.407058 1.400031 0.000000 24 C 2.791688 2.429226 1.399085 0.000000 25 C 2.417323 2.792008 2.407306 1.386966 0.000000 26 C 8.037811 9.086156 9.048010 7.955016 6.740154 27 C 8.738366 9.656331 9.421758 8.215224 7.122988 28 C 10.120276 11.042194 10.789912 9.565001 8.493262 29 C 10.854367 11.875369 11.751794 10.585152 9.433261 30 C 10.305272 11.423695 11.461429 10.390930 9.153358 31 C 8.942366 10.081966 10.175416 9.153909 7.887020 32 H 8.056701 8.512659 8.222763 7.435572 6.918275 33 H 9.090067 10.065090 10.130673 9.236852 8.170025 34 H 5.154035 6.040776 5.872299 4.756374 3.573301 35 H 6.798206 8.069745 8.394555 7.545771 6.169728 36 H 2.924951 4.245472 5.261176 5.280006 4.283655 37 H 1.084660 2.135834 3.386933 3.876139 3.403878 38 H 2.149335 1.084011 2.156889 3.409731 3.875977 39 H 3.875801 3.409883 2.155931 1.084139 2.150498 40 H 3.397759 3.875781 3.392086 2.145294 1.083809 41 H 8.325893 9.129181 8.760945 7.499347 6.508380 42 H 11.933651 12.945046 12.795332 11.609304 10.477650 43 H 11.013451 12.183934 12.307346 11.285946 10.016343 44 H 7.009392 8.170297 8.489956 7.733418 6.498546 45 H 5.364858 6.456246 6.742009 6.029946 4.847558 46 H 6.425032 7.410653 7.279794 6.124655 4.893270 47 H 6.780575 7.934199 8.075688 7.110391 5.798120 48 H 7.825468 8.926253 8.915492 7.804861 6.523074 26 27 28 29 30 26 C 0.000000 27 C 1.394326 0.000000 28 C 2.403635 1.386372 0.000000 29 C 2.824537 2.432460 1.385462 0.000000 30 C 2.444391 2.791714 2.382182 1.391323 0.000000 31 C 1.394883 2.381540 2.718909 2.393325 1.384772 32 H 5.532088 5.461861 6.242717 7.012716 7.067900 33 H 3.046063 3.542012 3.910022 3.885800 3.429525 34 H 3.199703 3.616880 5.002747 5.884090 5.638926 35 H 2.743138 4.022332 4.969844 5.021899 4.066155 36 H 7.287310 8.326309 9.605125 10.008558 9.167279 37 H 8.326146 9.165525 10.529525 11.147545 10.474722 38 H 10.060008 10.675201 12.061309 12.863105 12.364824 39 H 8.191654 8.269616 9.571214 10.685762 10.631832 40 H 5.930858 6.197888 7.548586 8.540475 8.353632 41 H 2.150828 1.082288 2.146890 3.405926 3.873844 42 H 3.907533 3.405976 2.145347 1.083292 2.165867 43 H 3.410242 3.874683 3.380716 2.166412 1.083590 44 H 2.746922 3.991111 4.918272 4.969965 4.035609 45 H 3.457256 4.471152 5.688327 6.113912 5.417720 46 H 3.347463 3.694128 4.800082 5.516358 5.289758 47 H 4.007520 4.730878 5.656468 5.989885 5.435185 48 H 2.667804 3.178141 3.938522 4.280738 3.910620 31 32 33 34 35 31 C 0.000000 32 H 6.374487 0.000000 33 H 2.971548 4.165299 0.000000 34 H 4.434319 4.969694 4.927972 0.000000 35 H 2.796857 7.125178 4.719247 3.514374 0.000000 36 H 7.805992 8.863912 8.517179 5.284405 5.202035 37 H 9.093211 8.521114 9.254415 5.682917 6.805470 38 H 11.009469 9.280961 10.904985 7.064744 8.938795 39 H 9.467513 7.471450 9.523439 5.037248 8.088507 40 H 7.143618 6.524440 7.583809 2.782927 5.628412 41 H 3.371860 5.124043 4.131754 3.185965 4.516443 42 H 3.388286 7.770869 4.647809 6.937128 6.028621 43 H 2.134579 7.861013 3.941362 6.556708 4.534312 44 H 2.800105 5.165212 2.693261 3.631608 2.579480 45 H 4.099275 4.605179 3.798168 2.526678 3.094791 46 H 4.288394 7.320766 6.178512 2.622884 3.062957 47 H 4.441862 8.546428 6.759259 3.892578 2.514629 48 H 3.111458 7.776355 5.647585 3.724532 2.483781 36 37 38 39 40 36 H 0.000000 37 H 2.304916 0.000000 38 H 4.709196 2.464127 0.000000 39 H 6.294378 4.960219 4.302435 0.000000 40 H 4.753643 4.298258 4.959766 2.479132 0.000000 41 H 8.256875 8.865727 10.171031 7.449033 5.535790 42 H 11.070767 12.230629 13.937129 11.670891 9.565523 43 H 9.656269 11.097218 13.091862 11.581080 9.260883 44 H 5.955211 7.008590 8.972712 8.262051 6.071203 45 H 4.829176 5.474418 7.277481 6.601885 4.539520 46 H 5.804207 6.860751 8.437884 6.352694 4.008541 47 H 5.388594 6.968997 8.867532 7.527011 5.132479 48 H 6.710740 8.105353 9.917974 8.070251 5.680163 41 42 43 44 45 41 H 0.000000 42 H 4.287049 0.000000 43 H 4.956931 2.528755 0.000000 44 H 4.485507 5.967296 4.507252 0.000000 45 H 4.552408 7.169345 6.066961 1.778037 0.000000 46 H 3.522612 6.479312 6.126542 4.755405 4.377986 47 H 4.895862 6.910299 6.019809 4.914841 4.848771 48 H 3.518260 5.183231 4.621612 4.442058 4.752307 46 47 48 46 H 0.000000 47 H 1.776374 0.000000 48 H 1.776199 1.772782 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358704 0.0722442 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8841853743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000306 -0.000037 0.000075 Rot= 1.000000 0.000002 -0.000005 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2261 856. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 6 cycles NFock= 6 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 -0.000001309 -0.000004325 0.000000987 2 9 -0.000003620 -0.000000478 -0.000000024 3 9 -0.000002985 0.000003908 0.000003991 4 8 -0.000003018 0.000004105 -0.000002722 5 7 -0.000003807 -0.000004933 0.000002820 6 7 -0.000002779 0.000000440 0.000002120 7 7 -0.000006138 -0.000000672 -0.000000345 8 7 0.000001087 -0.000001442 -0.000002223 9 7 0.000003766 -0.000000014 0.000001897 10 6 -0.000002946 0.000004322 0.000001900 11 6 -0.000000276 0.000006229 -0.000001411 12 6 0.000002940 0.000009319 0.000002536 13 6 0.000003675 -0.000011269 0.000005018 14 6 0.000002850 0.000003893 -0.000000380 15 6 -0.000001973 -0.000001805 -0.000002196 16 6 0.000001077 -0.000004529 -0.000001813 17 6 0.000001784 -0.000001116 0.000001081 18 6 -0.000001081 -0.000002797 0.000000136 19 6 -0.000004243 0.000003438 -0.000003579 20 6 -0.000000921 0.000001115 -0.000003179 21 6 -0.000000132 -0.000003247 0.000002530 22 6 -0.000004359 0.000001683 0.000000498 23 6 0.000006890 -0.000002660 0.000001150 24 6 0.000000015 0.000001516 -0.000002019 25 6 0.000004465 0.000000653 -0.000000946 26 6 0.000002644 0.000000174 -0.000001947 27 6 -0.000002609 0.000001285 0.000003113 28 6 0.000007102 0.000000827 -0.000007888 29 6 -0.000001296 0.000000929 0.000003020 30 6 -0.000001266 0.000000305 0.000001554 31 6 0.000001655 -0.000000622 -0.000005173 32 1 -0.000003211 0.000001990 0.000002746 33 1 -0.000002537 0.000000978 0.000001037 34 1 -0.000002488 0.000002056 -0.000002125 35 1 0.000002144 -0.000001479 -0.000001401 36 1 -0.000001241 -0.000002449 -0.000001365 37 1 0.000000495 -0.000003026 -0.000000504 38 1 -0.000000237 -0.000001200 -0.000000332 39 1 0.000002501 0.000001439 -0.000000231 40 1 0.000002296 -0.000000085 0.000000464 41 1 0.000000772 0.000001663 0.000001699 42 1 0.000000915 0.000001402 0.000000147 43 1 -0.000001049 -0.000000467 0.000000631 44 1 -0.000001038 -0.000002306 0.000003138 45 1 -0.000002546 -0.000001205 -0.000000514 46 1 0.000004218 -0.000000100 0.000000249 47 1 0.000003864 -0.000001066 -0.000001148 48 1 0.000001955 -0.000000380 -0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011269 RMS 0.000002857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008809 RMS 0.000001464 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= -7.95D-09 DEPred=-7.25D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.08D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00295 0.00340 0.00478 0.00728 Eigenvalues --- 0.00977 0.01129 0.01259 0.01518 0.01645 Eigenvalues --- 0.01773 0.01796 0.01875 0.02093 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02198 Eigenvalues --- 0.02209 0.02213 0.02215 0.02219 0.02233 Eigenvalues --- 0.02243 0.02262 0.02268 0.02271 0.02341 Eigenvalues --- 0.02388 0.02484 0.02510 0.02658 0.03264 Eigenvalues --- 0.04442 0.04782 0.04944 0.05068 0.05489 Eigenvalues --- 0.05569 0.05661 0.05890 0.06233 0.06753 Eigenvalues --- 0.07112 0.08372 0.08506 0.09431 0.12770 Eigenvalues --- 0.15353 0.15614 0.15965 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16015 Eigenvalues --- 0.16024 0.16156 0.16161 0.16770 0.17598 Eigenvalues --- 0.18608 0.19532 0.20763 0.21999 0.22380 Eigenvalues --- 0.22692 0.22957 0.23486 0.23721 0.23929 Eigenvalues --- 0.24348 0.24603 0.24741 0.24849 0.24991 Eigenvalues --- 0.25035 0.25185 0.25402 0.25868 0.25976 Eigenvalues --- 0.27229 0.28970 0.29423 0.29686 0.30648 Eigenvalues --- 0.31483 0.33088 0.34430 0.34522 0.34591 Eigenvalues --- 0.34602 0.34662 0.35055 0.35066 0.35377 Eigenvalues --- 0.35435 0.35495 0.35543 0.35556 0.35581 Eigenvalues --- 0.35636 0.35783 0.35833 0.36096 0.36472 Eigenvalues --- 0.38712 0.39830 0.40660 0.41950 0.42567 Eigenvalues --- 0.43154 0.43456 0.45773 0.45881 0.46689 Eigenvalues --- 0.46773 0.46984 0.47163 0.47323 0.47687 Eigenvalues --- 0.48048 0.48184 0.50347 0.50706 0.52795 Eigenvalues --- 0.53634 0.53800 0.54777 0.56320 0.60257 Eigenvalues --- 0.64866 0.68812 1.30834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.75619190D-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: 1.56653 -0.56653 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023540 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 3.27684 0.00000 -0.00000 0.00000 -0.00000 3.27684 R2 3.24451 -0.00000 0.00000 -0.00000 0.00000 3.24451 R3 2.55757 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53982 -0.00001 0.00000 -0.00001 -0.00000 2.53982 R5 2.65616 -0.00001 0.00001 -0.00002 -0.00001 2.65615 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84166 R7 2.54760 -0.00000 0.00001 -0.00001 0.00001 2.54761 R8 2.54183 0.00000 -0.00000 0.00001 0.00000 2.54183 R9 2.73998 -0.00001 -0.00000 -0.00001 -0.00002 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 0.00000 -0.00001 0.00000 -0.00001 2.56909 R12 2.49588 -0.00000 0.00000 -0.00001 -0.00000 2.49588 R13 2.45996 -0.00000 -0.00001 0.00000 -0.00000 2.45996 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18820 0.00000 -0.00000 0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92930 0.00001 -0.00002 0.00002 0.00000 2.92930 R19 2.06206 -0.00000 0.00001 -0.00001 0.00000 2.06207 R20 2.06251 -0.00000 0.00000 -0.00000 0.00000 2.06251 R21 2.94789 -0.00000 -0.00002 -0.00001 -0.00002 2.94787 R22 2.87988 0.00000 0.00001 0.00000 0.00001 2.87989 R23 2.89995 0.00000 0.00001 -0.00001 0.00000 2.89995 R24 2.84719 0.00000 0.00000 0.00001 0.00001 2.84720 R25 2.06541 -0.00000 0.00001 -0.00000 0.00000 2.06541 R26 2.06358 0.00000 0.00000 0.00000 0.00001 2.06359 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71770 -0.00000 0.00000 -0.00001 -0.00000 2.71770 R33 2.64763 0.00000 -0.00000 0.00000 0.00000 2.64763 R34 2.64650 0.00000 0.00000 -0.00000 0.00000 2.64651 R35 2.61898 -0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64568 0.00000 -0.00000 0.00000 0.00000 2.64568 R38 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R39 2.64389 0.00000 -0.00000 -0.00000 -0.00000 2.64389 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62098 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00001 2.63489 R44 2.63595 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61986 0.00000 0.00000 0.00000 0.00001 2.61987 R46 2.04523 0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61814 0.00000 -0.00000 0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00001 0.00000 0.00001 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00001 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56248 0.00000 -0.00000 0.00001 0.00000 1.56249 A2 1.86844 -0.00001 0.00000 -0.00003 -0.00002 1.86842 A3 1.91400 0.00000 -0.00001 0.00001 -0.00000 1.91399 A4 2.11178 -0.00000 0.00001 -0.00001 0.00000 2.11178 A5 2.25535 -0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00001 -0.00001 -0.00000 1.79088 A7 1.78718 0.00000 0.00001 -0.00000 0.00001 1.78719 A8 1.95433 0.00000 0.00001 0.00000 0.00001 1.95434 A9 2.00618 0.00000 -0.00001 0.00001 -0.00000 2.00618 A10 2.12428 -0.00000 0.00001 -0.00001 -0.00001 2.12427 A11 2.15271 0.00000 0.00000 0.00000 0.00001 2.15272 A12 1.92651 -0.00000 0.00000 -0.00001 -0.00000 1.92651 A13 2.14317 0.00000 0.00002 -0.00000 0.00002 2.14319 A14 2.21346 0.00000 -0.00003 0.00001 -0.00002 2.21344 A15 1.94484 -0.00000 0.00002 -0.00001 0.00001 1.94485 A16 1.90215 0.00000 0.00001 -0.00001 0.00000 1.90215 A17 1.85985 0.00000 -0.00000 0.00001 0.00000 1.85985 A18 1.93282 0.00000 -0.00002 0.00002 -0.00001 1.93281 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90418 -0.00000 0.00000 -0.00001 -0.00001 1.90417 A21 1.91243 0.00000 -0.00000 0.00001 0.00000 1.91243 A22 1.93155 -0.00000 0.00001 -0.00001 0.00000 1.93155 A23 1.86742 -0.00000 -0.00000 -0.00003 -0.00003 1.86739 A24 1.91947 -0.00000 -0.00002 0.00002 -0.00000 1.91947 A25 1.90677 0.00000 0.00001 0.00001 0.00002 1.90679 A26 1.92541 -0.00000 0.00000 0.00000 0.00000 1.92541 A27 1.93818 -0.00000 0.00001 -0.00002 -0.00000 1.93818 A28 1.92730 0.00000 0.00001 0.00001 0.00002 1.92732 A29 1.88705 -0.00000 -0.00000 -0.00001 -0.00001 1.88703 A30 1.91078 -0.00000 -0.00002 -0.00000 -0.00003 1.91076 A31 1.90977 0.00000 0.00001 0.00000 0.00001 1.90977 A32 1.88994 0.00000 -0.00001 0.00002 0.00001 1.88995 A33 1.91774 -0.00000 -0.00002 -0.00001 -0.00002 1.91772 A34 1.92408 0.00000 0.00001 -0.00000 0.00001 1.92409 A35 1.92875 0.00000 0.00002 -0.00001 0.00001 1.92877 A36 1.89979 0.00000 -0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 -0.00001 0.00001 -0.00001 1.89914 A38 1.89377 0.00000 -0.00000 0.00001 0.00001 1.89378 A39 1.98795 -0.00000 0.00000 -0.00001 -0.00001 1.98794 A40 2.13723 0.00000 0.00000 0.00001 0.00001 2.13724 A41 2.15781 -0.00000 -0.00001 0.00000 -0.00001 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 0.00000 1.92598 A43 2.10941 -0.00000 -0.00001 -0.00001 -0.00001 2.10940 A44 2.24755 0.00000 0.00001 0.00001 0.00001 2.24757 A45 1.99395 0.00000 -0.00001 0.00000 -0.00001 1.99395 A46 2.08483 -0.00000 -0.00000 -0.00000 -0.00000 2.08483 A47 2.20432 0.00000 0.00001 0.00000 0.00001 2.20433 A48 2.11061 -0.00000 -0.00000 0.00000 -0.00000 2.11061 A49 2.09078 0.00000 0.00001 0.00000 0.00001 2.09079 A50 2.08179 -0.00000 -0.00001 -0.00000 -0.00001 2.08178 A51 2.10519 0.00000 0.00000 0.00000 0.00001 2.10520 A52 2.09824 0.00000 0.00001 -0.00000 0.00000 2.09825 A53 2.07961 -0.00000 -0.00001 -0.00000 -0.00001 2.07960 A54 2.08632 -0.00000 0.00000 -0.00000 0.00000 2.08632 A55 2.10268 -0.00000 -0.00000 0.00000 0.00000 2.10268 A56 2.09415 0.00000 -0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00001 0.00000 0.00001 2.09023 A58 2.09122 0.00000 0.00000 0.00000 0.00001 2.09123 A59 2.10174 0.00000 -0.00001 -0.00000 -0.00001 2.10172 A60 2.08654 0.00000 0.00001 0.00000 0.00001 2.08655 A61 2.09380 -0.00000 -0.00001 -0.00000 -0.00001 2.09379 A62 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10284 A63 2.10474 -0.00000 -0.00000 0.00000 -0.00000 2.10474 A64 2.08373 0.00000 0.00001 0.00000 0.00001 2.08374 A65 2.09469 -0.00000 -0.00001 -0.00000 -0.00001 2.09468 A66 2.10664 -0.00000 -0.00000 -0.00001 -0.00002 2.10662 A67 2.12950 0.00000 0.00000 0.00002 0.00002 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 0.00000 2.04664 A69 2.08791 0.00000 -0.00001 0.00001 0.00000 2.08791 A70 2.09497 -0.00000 0.00000 -0.00001 -0.00001 2.09497 A71 2.10030 0.00000 0.00001 0.00000 0.00001 2.10030 A72 2.06788 0.00000 -0.00000 0.00000 -0.00000 2.06788 A73 2.07379 0.00000 -0.00001 0.00001 -0.00000 2.07379 A74 2.14151 -0.00000 0.00001 -0.00001 0.00000 2.14151 A75 2.06230 0.00000 -0.00001 0.00001 -0.00000 2.06230 A76 2.09772 -0.00000 0.00001 -0.00001 -0.00000 2.09772 A77 2.12316 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 -0.00000 0.00000 2.07887 A79 2.12366 0.00000 0.00000 0.00000 0.00001 2.12367 A80 2.08065 -0.00000 -0.00001 -0.00000 -0.00001 2.08064 A81 2.07847 0.00000 0.00000 0.00000 0.00001 2.07848 A82 2.05551 -0.00000 -0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14159 0.00000 0.00000 0.00000 0.00001 3.14160 A85 3.14190 -0.00000 0.00002 -0.00001 0.00001 3.14190 D1 -0.00027 0.00000 0.00002 -0.00002 -0.00000 -0.00028 D2 3.12090 0.00000 -0.00004 0.00006 0.00001 3.12091 D3 0.00718 -0.00000 -0.00002 0.00002 -0.00000 0.00718 D4 -3.11264 -0.00000 -0.00002 -0.00001 -0.00003 -3.11267 D5 1.23910 0.00000 0.00004 0.00007 0.00011 1.23921 D6 -0.88053 0.00000 0.00006 0.00005 0.00011 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0.00001 0.00001 -0.01130 D80 3.11202 0.00000 0.00001 0.00001 0.00002 3.11204 D81 -3.13260 0.00000 -0.00000 0.00000 0.00000 -3.13260 D82 0.00109 -0.00000 -0.00000 -0.00000 -0.00000 0.00109 D83 0.00788 -0.00000 -0.00000 -0.00000 -0.00000 0.00788 D84 3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14157 D85 0.00696 -0.00000 -0.00001 -0.00000 -0.00001 0.00695 D86 3.13933 0.00000 0.00000 0.00000 0.00000 3.13934 D87 -3.11656 -0.00000 -0.00001 -0.00001 -0.00002 -3.11658 D88 0.01581 -0.00000 0.00000 -0.00001 -0.00001 0.01581 D89 3.13863 0.00000 0.00001 0.00000 0.00001 3.13864 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00620 D92 -3.13154 -0.00000 -0.00000 -0.00000 -0.00001 -3.13155 D93 3.14119 -0.00000 -0.00000 -0.00000 -0.00001 3.14118 D94 0.00315 -0.00000 -0.00000 -0.00000 -0.00001 0.00314 D95 -0.00426 -0.00000 -0.00000 0.00000 0.00000 -0.00425 D96 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 0.00000 -0.00000 0.00000 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-0.00001 -0.00001 -0.00122 D116 3.13981 -0.00000 0.00000 -0.00001 -0.00001 3.13980 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00001 0.00000 0.00001 3.14052 D119 -3.14085 0.00000 -0.00000 0.00001 0.00000 -3.14085 D120 -0.00050 0.00000 0.00000 0.00000 0.00001 -0.00049 D121 3.13038 0.00000 -0.00001 0.00002 0.00001 3.13038 D122 0.00126 0.00000 -0.00000 0.00001 0.00001 0.00127 D123 -0.01000 0.00000 -0.00001 0.00002 0.00000 -0.01000 D124 -3.13912 0.00000 -0.00001 0.00001 0.00000 -3.13912 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001425 0.000006 NO RMS Displacement 0.000235 0.000004 NO Predicted change in Energy=-2.755353D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962942 7.948266 6.665624 2 9 0 -2.010553 10.803459 2.889430 3 9 0 2.351696 9.527787 -0.056376 4 8 0 1.107045 8.410789 4.443513 5 7 0 1.133654 11.171793 5.057069 6 7 0 2.183332 10.902804 5.859123 7 7 0 2.699557 12.558163 4.411339 8 7 0 -0.483206 7.355930 6.490847 9 7 0 3.712763 4.223611 12.038476 10 6 0 3.095064 11.758299 5.437030 11 6 0 1.459962 12.154810 4.198910 12 6 0 -0.086859 10.393304 5.138253 13 6 0 -0.044886 9.173003 4.183280 14 6 0 -1.330279 8.308359 4.366555 15 6 0 -1.303804 7.079764 3.447414 16 6 0 -1.463423 7.861237 5.799182 17 6 0 -2.194611 7.256352 8.036294 18 6 0 -0.876028 7.013141 7.769884 19 6 0 2.938023 4.697077 11.319836 20 6 0 0.107403 6.424042 8.696808 21 6 0 -0.142874 6.371623 10.074339 22 6 0 0.779716 5.803133 10.938264 23 6 0 1.975657 5.284789 10.427250 24 6 0 2.242115 5.339183 9.054851 25 6 0 1.309877 5.906762 8.199014 26 6 0 0.061714 9.664272 2.744604 27 6 0 1.175998 9.352446 1.966612 28 6 0 1.266893 9.841352 0.672493 29 6 0 0.288036 10.639909 0.103596 30 6 0 -0.828527 10.957009 0.870748 31 6 0 -0.919281 10.467358 2.162874 32 1 0 4.075968 11.811491 5.887607 33 1 0 0.771127 12.539048 3.458948 34 1 0 0.972290 7.973987 5.304225 35 1 0 -2.195404 8.928778 4.119130 36 1 0 -2.751090 7.052026 8.938922 37 1 0 -1.056804 6.792343 10.479572 38 1 0 0.584604 5.765694 12.003915 39 1 0 3.170887 4.936140 8.667168 40 1 0 1.505344 5.946349 7.133713 41 1 0 1.966018 8.735412 2.374635 42 1 0 0.401593 11.001186 -0.911344 43 1 0 -1.627564 11.577876 0.483149 44 1 0 -0.935453 11.038159 4.904238 45 1 0 -0.170925 10.053462 6.172019 46 1 0 -0.416065 6.479046 3.656055 47 1 0 -2.191836 6.465836 3.611644 48 1 0 -1.283281 7.386349 2.399229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828956 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660097 4.226046 4.800608 0.000000 5 N 5.455335 3.836713 5.507605 2.828481 0.000000 6 N 5.988646 5.139807 6.075537 3.061451 1.348136 7 N 7.641783 5.251697 5.409682 4.442729 2.188845 8 N 2.555484 5.214255 7.457866 2.798787 4.385290 9 N 9.343748 12.639453 13.276755 9.055699 10.181801 10 C 7.261215 5.785266 5.975391 4.018099 2.082184 11 C 6.583447 3.947829 5.079754 3.768564 1.345079 12 C 4.072215 2.987646 5.803434 2.416286 1.449926 13 C 4.022072 2.862914 4.883048 1.405574 2.479441 14 C 2.842705 2.978288 5.882710 2.440689 3.840186 15 C 3.723427 3.831024 5.624238 2.928487 5.027613 16 C 1.734028 4.174048 7.184712 2.957559 4.272624 17 C 1.716920 6.253484 9.556131 5.014154 5.940017 18 C 2.539500 6.282714 8.831308 4.117129 5.356545 19 C 8.188608 11.525973 12.373267 8.026703 9.186944 20 C 3.984468 7.575663 9.554492 4.799684 6.069763 21 C 4.696587 8.645942 10.900259 6.117737 7.060039 22 C 6.071618 9.877884 11.714363 7.006341 7.970962 23 C 6.755273 10.156984 11.315956 6.806723 8.012779 24 C 6.293516 9.271242 10.028504 5.655758 7.157534 25 C 4.977550 7.949502 9.074617 4.518305 6.133793 26 C 5.240956 2.369180 3.620516 2.355892 2.961278 27 C 6.417418 3.620931 2.346379 2.650757 3.586467 28 C 7.575811 4.072115 1.344013 4.036416 4.583922 29 C 7.802180 3.615402 2.349702 4.947184 5.053204 30 C 6.869414 2.344321 3.607777 4.795240 4.628345 31 C 5.549517 1.353412 4.062900 3.679237 3.617615 32 H 8.066975 6.859368 6.596920 4.739693 3.123495 33 H 6.730626 3.327817 4.891155 4.257315 2.134198 34 H 4.164147 4.768071 5.749183 0.974567 3.211400 35 H 2.834634 2.249613 6.202401 3.358528 4.122314 36 H 2.452756 7.156675 10.634059 6.077841 6.865311 37 H 4.417660 8.637646 11.406433 6.613291 7.306245 38 H 6.770972 10.732556 12.756433 8.026777 8.819639 39 H 7.120600 9.729081 9.892145 5.845673 7.487757 40 H 4.918572 7.346222 8.077152 3.670052 5.635234 41 H 6.582313 4.511646 2.585811 2.263509 3.718096 42 H 8.834640 4.505933 2.589358 5.990184 6.015561 43 H 7.292482 2.556675 4.508710 5.761337 5.358169 44 H 4.093975 2.295729 6.139565 3.359634 2.079043 45 H 3.531410 3.836941 6.740390 2.705423 2.048341 46 H 4.207457 4.672329 5.544139 2.582942 5.136764 47 H 3.481235 4.401072 6.593452 3.918861 5.940890 48 H 4.619430 3.527870 4.881477 3.307904 5.218743 6 7 8 9 10 6 N 0.000000 7 N 2.258934 0.000000 8 N 4.482166 6.443413 0.000000 9 N 9.226872 11.343041 7.628483 0.000000 10 C 1.319579 1.359504 5.770217 10.036541 0.000000 11 C 2.201611 1.320763 5.661989 11.377074 2.088952 12 C 2.435777 3.602656 3.348469 10.005764 3.475214 13 C 3.281100 4.363862 2.969637 10.016013 4.256164 14 C 4.615665 5.856827 2.477351 10.048671 5.712413 15 C 5.708948 6.853386 3.164195 10.350357 6.722894 16 C 4.749057 6.427879 1.301753 8.885607 6.008165 17 C 6.099432 8.074799 2.308079 7.753195 7.416493 18 C 5.304731 7.403506 1.381213 6.859982 6.612738 19 C 8.300602 10.468089 6.487946 1.157944 9.192003 20 C 5.693966 7.919088 2.466475 5.385838 6.928677 21 C 6.611421 8.855635 3.731769 4.830913 7.810580 22 C 7.333107 9.587335 4.877055 3.508293 8.431395 23 C 7.243825 9.466636 5.082411 2.596089 8.249952 24 C 6.416387 8.595647 4.250737 3.508464 7.417628 25 C 5.585557 7.779385 2.869332 4.832011 6.712371 26 C 3.966793 4.255681 4.433928 11.371323 4.564572 27 C 4.309289 4.309820 5.216104 11.583720 4.638399 28 C 5.372864 4.838652 6.564558 12.912276 5.451396 29 C 6.065257 5.296393 7.223317 13.976372 6.129904 30 C 5.827360 5.248509 6.683751 13.808697 6.073514 31 C 4.845418 4.745845 5.348130 12.568521 5.338689 32 H 2.099665 2.152068 6.403280 9.774509 1.080751 33 H 3.229931 2.150872 6.134368 12.304796 3.150089 34 H 3.217531 4.979495 1.977002 8.180809 4.341063 35 H 5.108590 6.100694 3.321222 10.943540 6.142646 36 H 6.975828 8.973634 3.350929 7.706397 8.281894 37 H 6.981612 9.174877 4.068976 5.637138 8.205239 38 H 8.167270 10.404705 5.836350 3.487777 9.237841 39 H 6.667943 8.742396 4.893277 3.488129 7.548603 40 H 5.162430 7.249383 2.520818 5.647763 6.259769 41 H 4.109315 4.393139 4.984464 10.807279 4.448692 42 H 7.001678 6.002980 8.298385 14.986567 6.937569 43 H 6.624179 5.925843 7.431475 14.701356 6.846657 44 H 3.264499 3.970725 4.034930 10.906022 4.128867 45 H 2.522263 4.196807 2.734200 9.137040 3.756775 46 H 5.583906 6.872643 2.968077 9.612449 6.585622 47 H 6.624194 7.853769 3.464318 10.531066 7.700229 48 H 6.029405 6.830757 4.169218 11.308334 6.892901 11 12 13 14 15 11 C 0.000000 12 C 2.525454 0.000000 13 C 3.340057 1.550120 0.000000 14 C 4.754864 2.547275 1.559947 0.000000 15 C 5.827455 3.914006 2.551082 1.534590 0.000000 16 C 5.435238 2.956877 2.518753 1.506673 2.483342 17 C 7.216392 4.762534 4.810467 3.914176 4.677877 18 C 6.681726 4.355890 4.268435 3.669684 4.344097 19 C 10.416815 8.933582 8.936560 8.922324 9.254475 20 C 7.409602 5.334425 5.286957 4.936463 5.475181 21 C 8.398512 6.367261 6.523950 6.143262 6.765010 22 C 9.285765 7.447198 7.593801 7.342724 7.879319 23 C 9.287376 7.637041 7.628104 7.536791 7.918012 24 C 8.405040 6.804999 6.607629 6.599858 6.859046 25 C 7.420341 5.607868 5.350685 5.236967 5.548419 26 C 3.205133 2.506614 1.523973 2.531180 3.006370 27 C 3.594028 3.568963 2.537001 3.623709 3.675225 28 C 4.221964 4.698969 3.806978 4.768802 4.683486 29 C 4.521054 5.054614 4.348157 5.121317 5.137092 30 C 4.212905 4.368001 3.843128 4.414496 4.679544 31 C 3.557209 3.090516 2.553813 3.112300 3.643308 32 H 3.132580 4.461156 5.181486 6.619142 7.568734 33 H 1.081515 2.856645 3.538473 4.810238 5.840313 34 H 4.351876 2.646212 1.931012 2.508556 3.070502 35 H 4.875997 2.762139 2.165292 1.092969 2.159862 36 H 8.138739 5.719034 5.868408 4.950112 5.679089 37 H 8.633473 6.514399 6.806968 6.304130 7.042361 38 H 10.124483 8.306802 8.553850 8.274127 8.860393 39 H 8.660358 7.269580 6.956829 7.080087 7.201654 40 H 6.867322 5.127609 4.638918 4.612700 4.771240 41 H 3.908498 3.821059 2.739785 3.875009 3.818869 42 H 5.344688 6.099650 5.431094 6.173080 6.106120 43 H 4.865444 5.044499 4.688203 5.085171 5.396731 44 H 2.735399 1.091198 2.188994 2.810124 4.234017 45 H 3.311889 1.091436 2.178572 2.765716 4.189244 46 H 6.002372 4.198417 2.770044 2.164945 1.092005 47 H 6.785642 4.710252 3.502130 2.169577 1.092008 48 H 5.788130 4.239747 2.812222 2.173174 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224402 1.367036 0.000000 19 C 7.737070 6.608741 5.702043 0.000000 20 C 3.595728 2.535407 1.474233 4.227894 0.000000 21 C 4.715906 3.024235 2.501914 3.721195 1.401064 22 C 5.973075 4.402260 3.774154 2.455045 2.421086 23 C 6.315408 5.195659 4.263907 1.438145 2.789749 24 C 5.539959 4.939386 3.765115 2.454942 2.421179 25 C 4.155762 3.758897 2.487249 3.722060 1.400471 26 C 3.861013 6.236270 5.758584 10.318952 6.777160 27 C 4.886598 7.252286 6.584917 10.595282 7.417074 28 C 6.136646 8.537553 7.934977 11.942452 8.798413 29 C 6.574825 8.974391 8.560401 12.967024 9.573372 30 C 5.854602 8.179615 7.946976 12.749788 9.092358 31 C 4.506739 6.814257 6.585746 11.490209 7.752082 32 H 6.804203 8.042780 7.147685 9.023243 7.257115 33 H 5.687866 7.593061 7.199510 11.313068 8.078923 34 H 2.488050 4.243638 3.227845 7.126698 3.828835 35 H 2.120853 4.259247 4.328791 9.803547 5.703662 36 H 3.488678 1.079886 2.209981 6.601556 2.936659 37 H 4.818082 2.734870 2.724672 4.588553 2.160849 38 H 6.861809 5.068344 4.649364 2.673665 3.405598 39 H 6.185335 5.879622 4.636440 2.673579 3.405828 40 H 3.776419 4.027459 2.685831 4.597486 2.150743 41 H 4.924710 7.180031 6.336573 9.862534 6.983320 42 H 7.639943 10.041130 9.638493 13.992034 10.646754 43 H 6.488494 8.720499 8.631229 13.624381 9.850701 44 H 3.342530 5.069252 4.941278 9.816977 6.063102 45 H 2.572044 3.923602 3.506265 8.053349 4.429979 46 H 2.756883 4.791025 4.173777 8.553295 5.068159 47 H 2.695005 4.494714 4.395663 9.426568 5.580963 48 H 3.437681 5.711736 5.398988 10.228822 6.520700 21 22 23 24 25 21 C 0.000000 22 C 1.385900 0.000000 23 C 2.407058 1.400033 0.000000 24 C 2.791677 2.429219 1.399084 0.000000 25 C 2.417318 2.792007 2.407312 1.386965 0.000000 26 C 8.037936 9.086252 9.047989 7.954858 6.739983 27 C 8.738420 9.656356 9.421661 8.214988 7.122745 28 C 10.120335 11.042220 10.789806 9.564755 8.493019 29 C 10.854477 11.875445 11.751732 10.584947 9.433060 30 C 10.305435 11.423825 11.461425 10.390783 9.153210 31 C 8.942547 10.082116 10.175441 9.153795 7.886898 32 H 8.057265 8.513213 8.222986 7.435404 6.918070 33 H 9.090431 10.065426 10.130765 9.236666 8.169803 34 H 5.154140 6.040869 5.872301 4.756243 3.573120 35 H 6.798268 8.069795 8.394570 7.545735 6.169686 36 H 2.924878 4.245432 5.261216 5.280092 4.283754 37 H 1.084659 2.135823 3.386927 3.876128 3.403876 38 H 2.149334 1.084011 2.156888 3.409725 3.875976 39 H 3.875791 3.409876 2.155927 1.084140 2.150497 40 H 3.397759 3.875778 3.392086 2.145287 1.083808 41 H 8.325886 9.129147 8.760794 7.499060 6.508085 42 H 11.933756 12.945113 12.795257 11.609085 10.477440 43 H 11.013642 12.184092 12.307368 11.285823 10.016220 44 H 7.009614 8.170482 8.489964 7.733231 6.498329 45 H 5.365150 6.456478 6.742036 6.029752 4.847329 46 H 6.424994 7.410622 7.279812 6.124721 4.893348 47 H 6.780380 7.934019 8.075603 7.110399 5.798148 48 H 7.825440 8.926234 8.915512 7.804909 6.523124 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403635 1.386375 0.000000 29 C 2.824538 2.432461 1.385459 0.000000 30 C 2.444389 2.791713 2.382180 1.391326 0.000000 31 C 1.394887 2.381542 2.718911 2.393327 1.384768 32 H 5.532021 5.461771 6.242577 7.012547 7.067750 33 H 3.045963 3.541951 3.909946 3.885678 3.429362 34 H 3.199667 3.616809 5.002678 5.884036 5.638890 35 H 2.743147 4.022335 4.969869 5.021947 4.066209 36 H 7.287336 8.326287 9.605123 10.008605 9.167364 37 H 8.326390 9.165697 10.529711 11.147790 10.475020 38 H 10.060177 10.675298 12.061411 12.863262 12.365035 39 H 8.191395 8.269268 9.570848 10.685438 10.631573 40 H 5.930539 6.197491 7.548197 8.540134 8.353346 41 H 2.150821 1.082287 2.146897 3.405929 3.873842 42 H 3.907533 3.405976 2.145343 1.083291 2.165871 43 H 3.410238 3.874682 3.380718 2.166418 1.083591 44 H 2.746984 3.991177 4.918368 4.970079 4.035723 45 H 3.457276 4.471138 5.688330 6.113945 5.417777 46 H 3.347340 3.693956 4.799906 5.516204 5.289633 47 H 4.007523 4.730851 5.656459 5.989913 5.435233 48 H 2.667814 3.178167 3.938534 4.280727 3.910585 31 32 33 34 35 31 C 0.000000 32 H 6.374390 0.000000 33 H 2.971395 4.165297 0.000000 34 H 4.434301 4.969869 4.928011 0.000000 35 H 2.796901 7.125143 4.719131 3.514309 0.000000 36 H 7.806077 8.864071 8.517249 5.284372 5.202055 37 H 9.093520 8.521932 9.255004 5.683108 6.805585 38 H 11.009696 9.281730 10.905483 7.064892 8.938869 39 H 9.467296 7.470983 9.523057 5.037036 8.088442 40 H 7.143358 6.523862 7.583313 2.782532 5.628333 41 H 3.371859 5.123976 4.131724 3.185869 4.516424 42 H 3.388288 7.770673 4.647691 6.937069 6.028676 43 H 2.134570 7.860854 3.941187 6.556678 4.534370 44 H 2.800205 5.165211 2.693315 3.631614 2.579410 45 H 4.099340 4.605177 3.798204 2.526702 3.094800 46 H 4.288293 7.320735 6.178342 2.622755 3.062952 47 H 4.441904 8.546427 6.759170 3.892434 2.514685 48 H 3.111427 7.776388 5.647469 3.724502 2.483771 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709107 2.464113 0.000000 39 H 6.294493 4.960208 4.302429 0.000000 40 H 4.753791 4.298264 4.959764 2.479122 0.000000 41 H 8.256801 8.865832 10.171065 7.448635 5.535334 42 H 11.070818 12.230872 13.937280 11.670547 9.565175 43 H 9.656382 11.097547 13.092104 11.580845 9.260626 44 H 5.955205 7.008996 8.973008 8.261738 6.070796 45 H 4.829246 5.474914 7.277829 6.601550 4.539064 46 H 5.804251 6.860691 8.437830 6.352798 4.008701 47 H 5.388531 6.968740 8.867301 7.527091 5.132638 48 H 6.710724 8.105311 9.917938 8.070328 5.680260 41 42 43 44 45 41 H 0.000000 42 H 4.287052 0.000000 43 H 4.956930 2.528767 0.000000 44 H 4.485540 5.967415 4.507364 0.000000 45 H 4.552352 7.169378 6.067032 1.778033 0.000000 46 H 3.522435 6.479155 6.126429 4.755337 4.377970 47 H 4.895807 6.910333 6.019870 4.914818 4.848780 48 H 3.518312 5.183217 4.621558 4.442045 4.752344 46 47 48 46 H 0.000000 47 H 1.776376 0.000000 48 H 1.776196 1.772785 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358689 0.0722443 0.0650778 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8846277880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000287 -0.000048 0.000091 Rot= 1.000000 0.000003 -0.000004 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3120 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2439 585. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 5 cycles NFock= 5 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 -0.000002046 -0.000004295 0.000000733 2 9 -0.000000750 -0.000002030 0.000001675 3 9 -0.000001418 0.000003210 0.000003154 4 8 -0.000002127 0.000001833 0.000003673 5 7 0.000002286 -0.000003879 0.000002343 6 7 -0.000005792 0.000002848 0.000001284 7 7 -0.000006262 0.000006730 0.000002846 8 7 0.000003909 -0.000002089 -0.000002458 9 7 0.000004842 -0.000000346 0.000003103 10 6 -0.000001545 -0.000001542 0.000000367 11 6 0.000002498 0.000004277 -0.000003168 12 6 -0.000003594 0.000007125 0.000002743 13 6 0.000006965 -0.000008120 -0.000000110 14 6 -0.000003806 -0.000000836 -0.000001417 15 6 0.000001683 -0.000002258 -0.000003335 16 6 0.000001752 0.000001224 -0.000001127 17 6 0.000001609 -0.000001142 -0.000001160 18 6 -0.000001245 -0.000001659 -0.000000391 19 6 -0.000005190 0.000003570 -0.000004824 20 6 -0.000000405 -0.000000208 -0.000002650 21 6 -0.000000568 -0.000001850 0.000002929 22 6 -0.000002690 0.000000529 0.000002150 23 6 0.000004625 -0.000001159 -0.000000518 24 6 0.000003672 -0.000000200 -0.000000916 25 6 0.000002536 0.000000577 -0.000000875 26 6 -0.000003080 0.000003179 0.000000162 27 6 -0.000001593 0.000002964 -0.000000020 28 6 0.000006785 0.000000534 -0.000004947 29 6 -0.000003404 0.000001369 0.000004340 30 6 -0.000001110 0.000000905 -0.000001524 31 6 0.000002056 -0.000002672 -0.000001779 32 1 -0.000003206 0.000002432 0.000002238 33 1 -0.000003549 -0.000000778 0.000001543 34 1 0.000000834 0.000000963 0.000000576 35 1 0.000001134 -0.000002283 -0.000000728 36 1 -0.000001023 -0.000002745 -0.000001334 37 1 0.000000313 -0.000002980 -0.000000811 38 1 -0.000000491 -0.000000971 -0.000000854 39 1 0.000001712 0.000001703 -0.000000463 40 1 0.000001981 0.000000104 0.000000249 41 1 0.000000838 0.000001601 0.000000548 42 1 0.000000531 0.000001705 -0.000000269 43 1 -0.000000268 -0.000000460 0.000000023 44 1 -0.000001485 -0.000001895 0.000002008 45 1 -0.000002559 -0.000001760 -0.000001290 46 1 0.000002207 -0.000000540 -0.000000325 47 1 0.000003037 -0.000000820 -0.000001101 48 1 0.000001401 0.000000132 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008120 RMS 0.000002620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004860 RMS 0.000001235 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.84D-09 DEPred=-2.76D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.08D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00270 0.00310 0.00397 0.00732 Eigenvalues --- 0.00972 0.01130 0.01263 0.01495 0.01642 Eigenvalues --- 0.01792 0.01812 0.01875 0.02097 0.02100 Eigenvalues --- 0.02150 0.02156 0.02185 0.02186 0.02201 Eigenvalues --- 0.02209 0.02214 0.02216 0.02219 0.02233 Eigenvalues --- 0.02242 0.02263 0.02268 0.02272 0.02344 Eigenvalues --- 0.02395 0.02490 0.02546 0.02771 0.03448 Eigenvalues --- 0.04449 0.04885 0.05015 0.05134 0.05487 Eigenvalues --- 0.05623 0.05661 0.05904 0.06470 0.06788 Eigenvalues --- 0.07269 0.08406 0.08505 0.09445 0.12762 Eigenvalues --- 0.15557 0.15664 0.15966 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16027 0.16129 0.16466 0.16957 0.17684 Eigenvalues --- 0.18920 0.19868 0.20713 0.22004 0.22347 Eigenvalues --- 0.22690 0.22985 0.23492 0.23684 0.23966 Eigenvalues --- 0.24361 0.24620 0.24797 0.24847 0.24987 Eigenvalues --- 0.25031 0.25209 0.25460 0.25965 0.26061 Eigenvalues --- 0.28495 0.29096 0.29439 0.30338 0.30776 Eigenvalues --- 0.31019 0.33158 0.34388 0.34522 0.34606 Eigenvalues --- 0.34609 0.34695 0.35015 0.35150 0.35362 Eigenvalues --- 0.35448 0.35495 0.35545 0.35553 0.35583 Eigenvalues --- 0.35654 0.35787 0.35858 0.36089 0.36642 Eigenvalues --- 0.39275 0.39811 0.40475 0.41954 0.42566 Eigenvalues --- 0.43115 0.43452 0.45645 0.45803 0.46689 Eigenvalues --- 0.46903 0.47170 0.47326 0.47434 0.47526 Eigenvalues --- 0.47808 0.48323 0.49721 0.50486 0.53019 Eigenvalues --- 0.53548 0.53893 0.54298 0.56306 0.60338 Eigenvalues --- 0.64993 0.69702 1.31073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.19552012D-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: 1.48488 -0.48488 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012422 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 3.27684 0.00000 -0.00000 0.00000 0.00000 3.27684 R2 3.24451 -0.00000 0.00000 -0.00000 -0.00000 3.24451 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53982 -0.00000 -0.00000 -0.00000 -0.00001 2.53981 R5 2.65615 -0.00000 -0.00000 -0.00000 -0.00001 2.65614 R6 1.84166 0.00000 -0.00000 0.00000 -0.00000 1.84166 R7 2.54761 -0.00000 0.00000 -0.00001 -0.00000 2.54761 R8 2.54183 0.00000 0.00000 0.00000 0.00001 2.54184 R9 2.73996 0.00000 -0.00001 0.00000 -0.00001 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56909 0.00000 -0.00000 0.00000 0.00000 2.56909 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92930 0.00000 0.00000 0.00001 0.00001 2.92931 R19 2.06207 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94787 0.00000 -0.00001 0.00001 -0.00000 2.94787 R22 2.87989 0.00000 0.00001 0.00000 0.00001 2.87990 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R27 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71770 -0.00000 -0.00000 -0.00001 -0.00001 2.71769 R33 2.64763 0.00000 0.00000 0.00000 0.00000 2.64763 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64568 0.00000 0.00000 0.00001 0.00001 2.64568 R38 2.04848 -0.00000 0.00000 -0.00000 0.00000 2.04848 R39 2.64389 0.00000 -0.00000 0.00000 0.00000 2.64389 R40 2.62098 -0.00000 -0.00000 -0.00000 -0.00000 2.62098 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 -0.00000 0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00001 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00001 2.61987 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 0.00000 2.62923 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000717 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-1.224694D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962928 7.948371 6.665666 2 9 0 -2.010519 10.803465 2.889456 3 9 0 2.351630 9.527677 -0.056446 4 8 0 1.107047 8.410792 4.443553 5 7 0 1.133672 11.171788 5.057078 6 7 0 2.183291 10.902819 5.859214 7 7 0 2.699630 12.558122 4.411405 8 7 0 -0.483218 7.355940 6.490844 9 7 0 3.712783 4.223589 12.038423 10 6 0 3.095072 11.758267 5.437131 11 6 0 1.460055 12.154759 4.198890 12 6 0 -0.086859 10.393330 5.138223 13 6 0 -0.044875 9.173001 4.183278 14 6 0 -1.330282 8.308385 4.366561 15 6 0 -1.303834 7.079783 3.447425 16 6 0 -1.463429 7.861275 5.799192 17 6 0 -2.194594 7.256454 8.036331 18 6 0 -0.876026 7.013184 7.769895 19 6 0 2.938034 4.697067 11.319799 20 6 0 0.107408 6.424069 8.696805 21 6 0 -0.142959 6.371436 10.074315 22 6 0 0.779633 5.802938 10.938228 23 6 0 1.975670 5.284793 10.427227 24 6 0 2.242215 5.339397 9.054853 25 6 0 1.309974 5.906986 8.199026 26 6 0 0.061719 9.664244 2.744588 27 6 0 1.175977 9.352386 1.966573 28 6 0 1.266853 9.841272 0.672442 29 6 0 0.287996 10.639843 0.103563 30 6 0 -0.828545 10.956971 0.870736 31 6 0 -0.919277 10.467334 2.162867 32 1 0 4.075943 11.811464 5.887778 33 1 0 0.771272 12.538980 3.458872 34 1 0 0.972256 7.973986 5.304258 35 1 0 -2.195391 8.928823 4.119131 36 1 0 -2.751068 7.052181 8.938974 37 1 0 -1.056966 6.791988 10.479543 38 1 0 0.584448 5.765333 12.003859 39 1 0 3.171059 4.936507 8.667178 40 1 0 1.505515 5.946729 7.133745 41 1 0 1.965994 8.735343 2.374589 42 1 0 0.401539 11.001109 -0.911383 43 1 0 -1.627580 11.577851 0.483152 44 1 0 -0.935437 11.038192 4.904169 45 1 0 -0.170979 10.053498 6.171988 46 1 0 -0.416080 6.479076 3.656040 47 1 0 -2.191853 6.465849 3.611692 48 1 0 -1.283350 7.386362 2.399237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828913 0.000000 3 F 8.713525 5.416117 0.000000 4 O 4.660077 4.226029 4.800667 0.000000 5 N 5.455282 3.836689 5.507690 2.828466 0.000000 6 N 5.988547 5.139784 6.075721 3.061470 1.348135 7 N 7.641731 5.251729 5.409842 4.442713 2.188845 8 N 2.555484 5.214219 7.457869 2.798760 4.385283 9 N 9.343748 12.639405 13.276744 9.055638 10.181771 10 C 7.261127 5.785270 5.975585 4.018087 2.082184 11 C 6.583423 3.947848 5.079798 3.768522 1.345081 12 C 4.072183 2.987580 5.803462 2.416285 1.449923 13 C 4.022064 2.862891 4.883062 1.405571 2.479444 14 C 2.842714 2.978253 5.882698 2.440694 3.840177 15 C 3.723455 3.830997 5.624207 2.928515 5.027615 16 C 1.734030 4.174010 7.184711 2.957545 4.272606 17 C 1.716919 6.253439 9.556131 5.014118 5.939961 18 C 2.539499 6.282674 8.831311 4.117091 5.356515 19 C 8.188607 11.525926 12.373261 8.026645 9.186915 20 C 3.984468 7.575621 9.554492 4.799636 6.069734 21 C 4.696577 8.645973 10.900327 6.117758 7.060158 22 C 6.071609 9.877902 11.714423 7.006347 7.971061 23 C 6.755275 10.156940 11.315953 6.806668 8.012750 24 C 6.293527 9.271133 10.028431 5.655631 7.157364 25 C 4.977564 7.949385 9.074539 4.518164 6.133601 26 C 5.240950 2.369173 3.620516 2.355915 2.961313 27 C 6.417419 3.620925 2.346379 2.650808 3.586535 28 C 7.575807 4.072117 1.344009 4.036470 4.583998 29 C 7.802161 3.615404 2.349703 4.947224 5.053260 30 C 6.869387 2.344325 3.607778 4.795265 4.628380 31 C 5.549494 1.353413 4.062897 3.679250 3.617638 32 H 8.066864 6.859375 6.597176 4.739694 3.123493 33 H 6.730637 3.327854 4.891107 4.257261 2.134200 34 H 4.164104 4.768036 5.749241 0.974567 3.211400 35 H 2.834650 2.249569 6.202376 3.358527 4.122292 36 H 2.452747 7.156620 10.634058 6.077803 6.865237 37 H 4.417643 8.637745 11.406559 6.613370 7.306481 38 H 6.770955 10.732612 12.756532 8.026817 8.819817 39 H 7.120616 9.728927 9.892013 5.845495 7.487489 40 H 4.918602 7.346044 8.077001 3.669812 5.634896 41 H 6.582320 4.511637 2.585814 2.263567 3.718168 42 H 8.834621 4.505937 2.589358 5.990227 6.015619 43 H 7.292445 2.556681 4.508713 5.761356 5.358189 44 H 4.093969 2.295642 6.139558 3.359633 2.079047 45 H 3.531325 3.836844 6.740433 2.705424 2.048343 46 H 4.207506 4.672283 5.544073 2.582948 5.136748 47 H 3.481262 4.401071 6.593426 3.918870 5.940885 48 H 4.619442 3.527844 4.881464 3.307972 5.218769 6 7 8 9 10 6 N 0.000000 7 N 2.258934 0.000000 8 N 4.482140 6.443391 0.000000 9 N 9.226813 11.342941 7.628478 0.000000 10 C 1.319579 1.359505 5.770177 10.036433 0.000000 11 C 2.201613 1.320762 5.661980 11.377017 2.088953 12 C 2.435773 3.602653 3.348495 10.005785 3.475210 13 C 3.281121 4.363873 2.969632 10.015986 4.256173 14 C 4.615658 5.856831 2.477347 10.048657 5.712404 15 C 5.708973 6.853406 3.164186 10.350340 6.722909 16 C 4.749017 6.427860 1.301752 8.885602 6.008125 17 C 6.099319 8.074726 2.308080 7.753200 7.416382 18 C 5.304657 7.403452 1.381214 6.859981 6.612656 19 C 8.300541 10.467995 6.487940 1.157945 9.191898 20 C 5.693893 7.919020 2.466472 5.385838 6.928584 21 C 6.611501 8.855729 3.731794 4.830912 7.810650 22 C 7.333173 9.587404 4.877072 3.508296 8.431445 23 C 7.243760 9.466548 5.082409 2.596087 8.249847 24 C 6.416171 8.595395 4.250714 3.508459 7.417356 25 C 5.585316 7.779127 2.869301 4.832006 6.712088 26 C 3.966867 4.255747 4.433921 11.371295 4.564641 27 C 4.309429 4.309926 5.216105 11.583700 4.638530 28 C 5.373020 4.838798 6.564559 12.912260 5.451561 29 C 6.065379 5.296534 7.223306 13.976350 6.130048 30 C 5.827436 5.248623 6.683734 13.808669 6.073616 31 C 4.845468 4.745925 5.348113 12.568490 5.338755 32 H 2.099662 2.152072 6.403228 9.774362 1.080751 33 H 3.229932 2.150872 6.134371 12.304751 3.150089 34 H 3.217553 4.979488 1.976961 8.180767 4.341058 35 H 5.108562 6.100694 3.321223 10.943534 6.142627 36 H 6.975689 8.973538 3.350933 7.706419 8.281757 37 H 6.981808 9.175108 4.069023 5.637134 8.205441 38 H 8.167418 10.404870 5.836375 3.487786 9.237987 39 H 6.667625 8.742017 4.893242 3.488124 7.548204 40 H 5.162038 7.248969 2.520764 5.647753 6.259326 41 H 4.109475 4.393231 4.984471 10.807261 4.448826 42 H 7.001806 6.003131 8.298375 14.986547 6.937725 43 H 6.624232 5.925947 7.431451 14.701324 6.846743 44 H 3.264491 3.970732 4.034974 10.906068 4.128868 45 H 2.522254 4.196807 2.734224 9.137095 3.756773 46 H 5.583924 6.872629 2.968082 9.612443 6.585615 47 H 6.624194 7.853785 3.464277 10.531013 7.700226 48 H 6.029470 6.830816 4.169219 11.308332 6.892962 11 12 13 14 15 11 C 0.000000 12 C 2.525455 0.000000 13 C 3.340050 1.550124 0.000000 14 C 4.754859 2.547265 1.559944 0.000000 15 C 5.827448 3.914002 2.551082 1.534592 0.000000 16 C 5.435230 2.956878 2.518750 1.506674 2.483346 17 C 7.216356 4.762517 4.810453 3.914180 4.677898 18 C 6.681702 4.355901 4.268424 3.669683 4.344100 19 C 10.416762 8.933603 8.936535 8.922312 9.254461 20 C 7.409568 5.334443 5.286941 4.936457 5.475176 21 C 8.398636 6.367400 6.524009 6.143285 6.764987 22 C 9.285864 7.447319 7.593845 7.342738 7.879296 23 C 9.287328 7.637063 7.628083 7.536782 7.918003 24 C 8.404838 6.804911 6.607537 6.599826 6.859057 25 C 7.420126 5.607757 5.350580 5.236932 5.548437 26 C 3.205152 2.506617 1.523978 2.531169 3.006352 27 C 3.594055 3.568989 2.537014 3.623702 3.675201 28 C 4.222012 4.698990 3.806992 4.768791 4.683458 29 C 4.521105 5.054610 4.348161 5.121296 5.137057 30 C 4.212956 4.367979 3.843127 4.414470 4.679510 31 C 3.557248 3.090492 2.553808 3.112275 3.643278 32 H 3.132581 4.461150 5.181500 6.619134 7.568760 33 H 1.081515 2.856646 3.538456 4.810236 5.840293 34 H 4.351855 2.646227 1.931007 2.508541 3.070507 35 H 4.875993 2.762107 2.165285 1.092968 2.159864 36 H 8.138689 5.719003 5.868390 4.950115 5.679116 37 H 8.633731 6.514635 6.807092 6.304182 7.042333 38 H 10.124672 8.306983 8.553931 8.274153 8.860358 39 H 8.660040 7.269420 6.956685 7.080037 7.201675 40 H 6.866955 5.127380 4.638728 4.612642 4.771290 41 H 3.908510 3.821099 2.739798 3.875007 3.818851 42 H 5.344741 6.099644 5.431099 6.173060 6.106087 43 H 4.865493 5.044462 4.688197 5.085142 5.396697 44 H 2.735420 1.091198 2.189000 2.810120 4.234007 45 H 3.311900 1.091436 2.178565 2.765677 4.189222 46 H 6.002328 4.198409 2.770019 2.164942 1.092006 47 H 6.785641 4.710245 3.502128 2.169579 1.092006 48 H 5.788145 4.239751 2.812241 2.173175 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430062 0.000000 18 C 2.224403 1.367036 0.000000 19 C 7.737066 6.608744 5.702041 0.000000 20 C 3.595726 2.535409 1.474232 4.227893 0.000000 21 C 4.715923 3.024209 2.501915 3.721191 1.401066 22 C 5.973087 4.402243 3.774154 2.455044 2.421088 23 C 6.315407 5.195665 4.263909 1.438142 2.789752 24 C 5.539945 4.939410 3.765118 2.454940 2.421181 25 C 4.155744 3.758927 2.487253 3.722057 1.400474 26 C 3.861008 6.236260 5.758576 10.318928 6.777146 27 C 4.886599 7.252285 6.584917 10.595267 7.417069 28 C 6.136644 8.537550 7.934977 11.942441 8.798409 29 C 6.574810 8.974374 8.560389 12.967006 9.573357 30 C 5.854579 8.179589 7.946956 12.749762 9.092336 31 C 4.506718 6.814233 6.585726 11.490180 7.752059 32 H 6.804152 8.042638 7.147577 9.023099 7.256992 33 H 5.687875 7.593061 7.199509 11.313029 8.078911 34 H 2.488016 4.243585 3.227795 7.126655 3.828784 35 H 2.120857 4.259258 4.328796 9.803542 5.703663 36 H 3.488678 1.079886 2.209988 6.601574 2.936674 37 H 4.818119 2.734815 2.724676 4.588546 2.160853 38 H 6.861826 5.068312 4.649362 2.673668 3.405599 39 H 6.185312 5.879655 4.636443 2.673580 3.405830 40 H 3.776393 4.027511 2.685843 4.597479 2.150747 41 H 4.924718 7.180037 6.336580 9.862521 6.983320 42 H 7.639927 10.041112 9.638481 13.992018 10.646741 43 H 6.488465 8.720464 8.631202 13.624351 9.850673 44 H 3.342551 5.069266 4.941316 9.817023 6.063146 45 H 2.572012 3.923550 3.506267 8.053401 4.430006 46 H 2.756903 4.791073 4.173802 8.553294 5.068173 47 H 2.694990 4.494719 4.395638 9.426518 5.580925 48 H 3.437683 5.711748 5.398995 10.228823 6.520704 21 22 23 24 25 21 C 0.000000 22 C 1.385898 0.000000 23 C 2.407058 1.400036 0.000000 24 C 2.791678 2.429222 1.399085 0.000000 25 C 2.417320 2.792009 2.407313 1.386964 0.000000 26 C 8.037995 9.086298 9.047968 7.954766 6.739883 27 C 8.738485 9.656410 9.421650 8.214905 7.122655 28 C 10.120402 11.042277 10.789799 9.564676 8.492935 29 C 10.854534 11.875492 11.751716 10.584861 9.432968 30 C 10.305485 11.423865 11.461403 10.390692 9.153112 31 C 8.942598 10.082155 10.175416 9.153701 7.886796 32 H 8.057302 8.513230 8.222844 7.435090 6.917753 33 H 9.090572 10.065540 10.130734 9.236486 8.169615 34 H 5.154155 6.040875 5.872258 4.756135 3.572986 35 H 6.798303 8.069821 8.394568 7.545706 6.169654 36 H 2.924833 4.245407 5.261237 5.280146 4.283814 37 H 1.084658 2.135816 3.386924 3.876127 3.403880 38 H 2.149331 1.084011 2.156893 3.409729 3.875978 39 H 3.875792 3.409880 2.155928 1.084141 2.150495 40 H 3.397763 3.875780 3.392083 2.145282 1.083808 41 H 8.325954 9.129204 8.760786 7.498978 6.507998 42 H 11.933813 12.945162 12.795242 11.609002 10.477351 43 H 11.013685 12.184125 12.307340 11.285729 10.016119 44 H 7.009781 8.170631 8.490012 7.733169 6.498248 45 H 5.365307 6.456622 6.742085 6.029691 4.847233 46 H 6.424985 7.410610 7.279818 6.124751 4.893390 47 H 6.780293 7.933934 8.075559 7.110404 5.798168 48 H 7.825431 8.926225 8.915516 7.804927 6.523146 26 27 28 29 30 26 C 0.000000 27 C 1.394322 0.000000 28 C 2.403639 1.386378 0.000000 29 C 2.824537 2.432460 1.385460 0.000000 30 C 2.444389 2.791713 2.382183 1.391326 0.000000 31 C 1.394885 2.381538 2.718912 2.393324 1.384767 32 H 5.532105 5.461934 6.242786 7.012730 7.067876 33 H 3.045944 3.541909 3.909913 3.885662 3.429375 34 H 3.199681 3.616853 5.002726 5.884066 5.638901 35 H 2.743129 4.022317 4.969845 5.021911 4.066168 36 H 7.287321 8.326284 9.605117 10.008582 9.167331 37 H 8.326514 9.165824 10.529839 11.147909 10.475135 38 H 10.060261 10.675391 12.061508 12.863350 12.365116 39 H 8.191249 8.269126 9.570712 10.685298 10.631431 40 H 5.930359 6.197319 7.548037 8.539972 8.353182 41 H 2.150818 1.082287 2.146900 3.405929 3.873842 42 H 3.907533 3.405976 2.145341 1.083292 2.165872 43 H 3.410237 3.874682 3.380721 2.166420 1.083591 44 H 2.746970 3.991175 4.918355 4.970039 4.035667 45 H 3.457273 4.471170 5.688357 6.113938 5.417742 46 H 3.347288 3.693895 4.799843 5.516140 5.289574 47 H 4.007516 4.730834 5.656441 5.989896 5.435222 48 H 2.667812 3.178165 3.938520 4.280699 3.910552 31 32 33 34 35 31 C 0.000000 32 H 6.374470 0.000000 33 H 2.971414 4.165299 0.000000 34 H 4.434300 4.969869 4.927982 0.000000 35 H 2.796865 7.125122 4.719138 3.514289 0.000000 36 H 7.806046 8.863896 8.517239 5.284319 5.202062 37 H 9.093637 8.522101 9.255280 5.683172 6.805654 38 H 11.009774 9.281847 10.905687 7.064927 8.938910 39 H 9.467151 7.470536 9.522763 5.036888 8.088393 40 H 7.143186 6.523392 7.582979 2.782294 5.628276 41 H 3.371854 5.124149 4.131668 3.185928 4.516413 42 H 3.388286 7.770876 4.647674 6.937102 6.028639 43 H 2.134569 7.860963 3.941214 6.556680 4.534325 44 H 2.800157 5.165207 2.693345 3.631628 2.579381 45 H 4.099300 4.605168 3.798218 2.526720 3.094731 46 H 4.288237 7.320744 6.178278 2.622757 3.062950 47 H 4.441895 8.546428 6.759171 3.892408 2.514707 48 H 3.111399 7.776468 5.647456 3.724541 2.483755 36 37 38 39 40 36 H 0.000000 37 H 2.304569 0.000000 38 H 4.709052 2.464102 0.000000 39 H 6.294564 4.960209 4.302435 0.000000 40 H 4.753880 4.298271 4.959766 2.479113 0.000000 41 H 8.256807 8.865958 10.171159 7.448491 5.535158 42 H 11.070795 12.230991 13.937370 11.670410 9.565020 43 H 9.656337 11.097654 13.092178 11.580702 9.260465 44 H 5.955203 7.009266 8.973220 8.261604 6.070605 45 H 4.829179 5.475167 7.278032 6.601423 4.538850 46 H 5.804309 6.860674 8.437805 6.352841 4.008784 47 H 5.388547 6.968624 8.867188 7.527127 5.132725 48 H 6.710740 8.105299 9.917921 8.070355 5.680306 41 42 43 44 45 41 H 0.000000 42 H 4.287053 0.000000 43 H 4.956930 2.528771 0.000000 44 H 4.485553 5.967372 4.507293 0.000000 45 H 4.552409 7.169372 6.066976 1.778027 0.000000 46 H 3.522376 6.479093 6.126374 4.755323 4.377963 47 H 4.895786 6.910317 6.019862 4.914815 4.848739 48 H 3.518322 5.183189 4.621521 4.442025 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776198 1.772786 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358679 0.0722445 0.0650782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864657403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000200 -0.000018 0.000047 Rot= 1.000000 0.000001 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 5 cycles NFock= 5 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 -0.000001577 -0.000003480 -0.000000883 2 9 -0.000001571 -0.000001426 -0.000001264 3 9 0.000000208 0.000002854 0.000001771 4 8 -0.000001527 0.000002555 -0.000001141 5 7 0.000003055 -0.000002633 0.000000501 6 7 -0.000003953 -0.000000155 -0.000002303 7 7 -0.000001274 0.000000736 -0.000002692 8 7 0.000002153 -0.000001554 -0.000000421 9 7 0.000003264 0.000000425 0.000002135 10 6 -0.000004892 0.000004552 0.000006601 11 6 -0.000001399 0.000006230 0.000002667 12 6 -0.000005165 0.000003762 0.000002931 13 6 0.000004495 -0.000002403 -0.000001036 14 6 -0.000004849 -0.000003777 -0.000001395 15 6 0.000003195 -0.000001505 -0.000002229 16 6 0.000001597 0.000001417 -0.000001514 17 6 0.000001370 -0.000001693 -0.000002018 18 6 -0.000000096 -0.000001895 -0.000000398 19 6 -0.000001740 0.000001935 -0.000002687 20 6 0.000000604 -0.000001004 -0.000001669 21 6 -0.000000241 -0.000001354 0.000000959 22 6 -0.000000304 -0.000000654 0.000001345 23 6 0.000001729 0.000000226 -0.000001047 24 6 0.000003854 -0.000000520 0.000000494 25 6 0.000000586 0.000000847 -0.000000407 26 6 -0.000000453 0.000000882 0.000002230 27 6 -0.000001283 0.000002648 0.000000225 28 6 0.000004088 0.000000781 -0.000000874 29 6 -0.000002503 0.000001080 0.000002822 30 6 -0.000001259 0.000000908 -0.000001337 31 6 0.000001004 -0.000000963 0.000000287 32 1 -0.000002871 0.000002628 0.000001585 33 1 -0.000003534 -0.000000770 0.000001347 34 1 0.000001113 0.000000529 0.000001125 35 1 0.000000554 -0.000002781 -0.000000097 36 1 -0.000000420 -0.000002921 -0.000001451 37 1 0.000000019 -0.000002659 -0.000000990 38 1 -0.000000136 -0.000001102 -0.000000874 39 1 0.000001437 0.000001771 -0.000000101 40 1 0.000001580 0.000000397 0.000000099 41 1 0.000001471 0.000001210 0.000000685 42 1 0.000000201 0.000001634 0.000000042 43 1 -0.000000191 -0.000000475 -0.000000272 44 1 -0.000000566 -0.000001679 0.000001821 45 1 -0.000001180 -0.000000723 -0.000000588 46 1 0.000001704 -0.000000611 -0.000000633 47 1 0.000002297 -0.000001248 -0.000001207 48 1 0.000001406 -0.000000024 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006601 RMS 0.000002045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003568 RMS 0.000000849 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.08D-09 DEPred=-1.22D-09 R= 8.84D-01 Trust test= 8.84D-01 RLast= 5.41D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00229 0.00310 0.00376 0.00736 Eigenvalues --- 0.00970 0.01134 0.01259 0.01439 0.01636 Eigenvalues --- 0.01794 0.01818 0.01875 0.02097 0.02101 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02199 Eigenvalues --- 0.02209 0.02215 0.02218 0.02223 0.02233 Eigenvalues --- 0.02244 0.02264 0.02266 0.02278 0.02372 Eigenvalues --- 0.02423 0.02490 0.02585 0.02961 0.03895 Eigenvalues --- 0.04487 0.04843 0.05119 0.05185 0.05532 Eigenvalues --- 0.05632 0.05663 0.05948 0.06737 0.06859 Eigenvalues --- 0.07599 0.08441 0.08534 0.09505 0.12720 Eigenvalues --- 0.15560 0.15697 0.15966 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16022 Eigenvalues --- 0.16024 0.16082 0.16510 0.17084 0.17482 Eigenvalues --- 0.18986 0.19813 0.20924 0.22025 0.22249 Eigenvalues --- 0.22786 0.23039 0.23283 0.23607 0.24018 Eigenvalues --- 0.24493 0.24616 0.24781 0.24872 0.24972 Eigenvalues --- 0.25006 0.25328 0.25577 0.25955 0.26348 Eigenvalues --- 0.28183 0.29186 0.29604 0.30723 0.31539 Eigenvalues --- 0.31908 0.33109 0.34475 0.34579 0.34619 Eigenvalues --- 0.34703 0.34721 0.34965 0.35187 0.35371 Eigenvalues --- 0.35470 0.35493 0.35544 0.35559 0.35592 Eigenvalues --- 0.35658 0.35792 0.35947 0.36098 0.37158 Eigenvalues --- 0.39360 0.39831 0.39887 0.41963 0.42541 Eigenvalues --- 0.42976 0.43456 0.45800 0.46007 0.46674 Eigenvalues --- 0.46820 0.46937 0.47293 0.47495 0.47707 Eigenvalues --- 0.48015 0.48304 0.49902 0.50833 0.52983 Eigenvalues --- 0.53487 0.54015 0.54555 0.56141 0.60240 Eigenvalues --- 0.65185 0.68959 1.30159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.50070598D-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= 1.33866384D-03 Quartic linear search produced a step of -0.10968. Iteration 1 RMS(Cart)= 0.00007029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27684 0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24451 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00001 -0.00000 2.53980 R5 2.65614 -0.00000 0.00000 -0.00001 -0.00001 2.65614 R6 1.84166 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54761 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56909 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92931 0.00000 -0.00000 0.00001 0.00001 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94787 0.00000 0.00000 0.00001 0.00001 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 -0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64763 0.00000 -0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 -0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64568 0.00000 -0.00000 0.00001 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 0.00000 0.00000 2.64389 R40 2.62098 0.00000 0.00000 0.00000 0.00000 2.62098 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 0.00000 2.61988 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62923 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 0.00000 -0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 -0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12426 A11 2.15272 -0.00000 -0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14319 -0.00000 0.00000 -0.00001 -0.00001 2.14318 A14 2.21345 0.00000 -0.00000 0.00001 0.00001 2.21346 A15 1.94485 -0.00000 -0.00000 -0.00001 -0.00001 1.94485 A16 1.90216 0.00000 -0.00000 0.00001 0.00001 1.90217 A17 1.85986 0.00000 -0.00000 0.00000 0.00000 1.85986 A18 1.93281 0.00000 -0.00000 0.00001 0.00001 1.93282 A19 1.91820 -0.00000 0.00000 -0.00001 -0.00001 1.91819 A20 1.90416 -0.00000 0.00000 -0.00001 -0.00000 1.90416 A21 1.91243 -0.00000 0.00000 -0.00001 -0.00001 1.91242 A22 1.93156 0.00000 -0.00000 0.00001 0.00001 1.93157 A23 1.86741 -0.00000 -0.00000 0.00000 0.00000 1.86742 A24 1.91946 0.00000 0.00000 0.00000 0.00000 1.91946 A25 1.90678 0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92539 A27 1.93818 0.00000 -0.00000 0.00000 0.00000 1.93818 A28 1.92732 -0.00000 0.00000 -0.00001 -0.00001 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91076 0.00000 -0.00000 0.00001 0.00001 1.91077 A31 1.90978 -0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 -0.00000 -0.00000 1.88995 A33 1.91771 0.00000 0.00000 0.00000 0.00000 1.91771 A34 1.92409 -0.00000 -0.00000 -0.00000 -0.00000 1.92409 A35 1.92877 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 -0.00000 -0.00000 -0.00000 1.89979 A37 1.89914 0.00000 -0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 -0.00000 0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13725 -0.00000 -0.00000 -0.00000 -0.00000 2.13725 A41 2.15780 0.00000 0.00000 0.00000 0.00000 2.15780 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10938 -0.00000 0.00000 -0.00001 -0.00001 2.10938 A44 2.24758 -0.00000 -0.00000 0.00001 0.00001 2.24758 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 -0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 -0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 -0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 -0.00000 0.00000 0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 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0.00004 0.00004 3.08482 D10 -0.00738 0.00000 0.00000 0.00001 0.00001 -0.00737 D11 -3.14010 -0.00000 -0.00000 -0.00001 -0.00001 -3.14011 D12 -3.07930 0.00000 0.00000 -0.00002 -0.00001 -3.07931 D13 0.07117 -0.00000 -0.00000 -0.00003 -0.00004 0.07113 D14 -1.57108 0.00000 0.00000 -0.00003 -0.00002 -1.57110 D15 2.57395 -0.00000 0.00001 -0.00005 -0.00004 2.57391 D16 0.52138 -0.00000 0.00001 -0.00005 -0.00004 0.52134 D17 1.49396 0.00000 0.00000 -0.00000 0.00000 1.49396 D18 -0.64420 -0.00000 0.00000 -0.00002 -0.00001 -0.64421 D19 -2.69677 -0.00000 0.00000 -0.00002 -0.00001 -2.69678 D20 -0.00315 -0.00000 -0.00001 -0.00004 -0.00005 -0.00320 D21 3.13162 0.00000 0.00000 0.00001 0.00001 3.13163 D22 -0.00108 0.00000 0.00001 0.00005 0.00005 -0.00102 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00501 -0.00000 -0.00001 -0.00003 -0.00004 0.00497 D25 3.13729 -0.00000 -0.00000 -0.00001 -0.00001 3.13727 D26 -0.00672 -0.00000 0.00000 -0.00001 -0.00001 -0.00672 D27 -3.12764 0.00000 0.00000 0.00000 0.00001 -3.12764 D28 0.01259 -0.00000 0.00000 -0.00000 -0.00000 0.01259 D29 3.14125 -0.00000 -0.00000 0.00001 0.00000 3.14125 D30 0.94913 -0.00000 0.00000 -0.00002 -0.00002 0.94912 D31 3.07603 -0.00000 0.00000 -0.00002 -0.00001 3.07602 D32 -1.09153 0.00000 0.00001 -0.00002 -0.00002 -1.09154 D33 3.06957 -0.00000 0.00000 -0.00000 -0.00000 3.06957 D34 -1.08672 0.00000 0.00000 -0.00000 0.00000 -1.08672 D35 1.02891 0.00000 0.00000 -0.00000 0.00000 1.02891 D36 -1.10849 -0.00000 0.00000 -0.00001 -0.00001 -1.10850 D37 1.01841 0.00000 0.00000 -0.00001 -0.00000 1.01841 D38 3.13404 0.00000 0.00001 -0.00001 -0.00001 3.13403 D39 -1.01037 -0.00000 0.00000 -0.00002 -0.00001 -1.01038 D40 1.11268 0.00000 0.00000 -0.00001 -0.00001 1.11267 D41 -3.10570 -0.00000 0.00000 -0.00002 -0.00001 -3.10572 D42 -3.12584 0.00000 0.00000 -0.00001 -0.00001 -3.12585 D43 -1.00280 0.00000 0.00000 -0.00001 -0.00000 -1.00280 D44 1.06200 0.00000 0.00000 -0.00001 -0.00001 1.06199 D45 1.05291 -0.00000 0.00000 -0.00001 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0.00108 -0.00000 0.00000 -0.00001 -0.00000 0.00108 D83 0.00787 -0.00000 0.00000 -0.00000 -0.00000 0.00787 D84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13934 0.00000 -0.00000 0.00000 0.00000 3.13934 D87 -3.11659 -0.00000 0.00000 -0.00001 -0.00001 -3.11660 D88 0.01580 -0.00000 0.00000 -0.00001 -0.00000 0.01580 D89 3.13865 -0.00000 -0.00000 0.00000 0.00000 3.13865 D90 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D92 -3.13155 -0.00000 0.00000 -0.00000 -0.00000 -3.13156 D93 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14118 D94 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00314 D95 -0.00425 0.00000 -0.00000 0.00000 0.00000 -0.00425 D96 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D97 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 0.00000 -0.00000 0.00000 0.00000 -3.13383 D99 3.13783 0.00000 -0.00000 0.00000 0.00000 3.13783 D100 0.00420 0.00000 -0.00000 0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 0.00000 -0.00001 -0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00055 0.00000 -0.00000 0.00001 0.00000 0.00056 D104 3.13769 0.00000 -0.00000 0.00001 0.00001 3.13770 D105 -0.01942 -0.00000 -0.00000 0.00000 0.00000 -0.01941 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13057 -0.00000 -0.00000 -0.00001 -0.00001 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00001 -0.00001 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D111 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13626 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14085 0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 -0.00000 0.00000 0.00000 0.00128 D123 -0.01001 0.00000 0.00000 0.00001 0.00001 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00001 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-5.745688D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962943 7.948372 6.665673 2 9 0 -2.010527 10.803471 2.889441 3 9 0 2.351614 9.527636 -0.056453 4 8 0 1.107029 8.410784 4.443549 5 7 0 1.133703 11.171756 5.057081 6 7 0 2.183299 10.902779 5.859241 7 7 0 2.699700 12.558057 4.411425 8 7 0 -0.483228 7.355952 6.490842 9 7 0 3.712814 4.223642 12.038410 10 6 0 3.095094 11.758229 5.437191 11 6 0 1.460119 12.154720 4.198894 12 6 0 -0.086849 10.393332 5.138223 13 6 0 -0.044886 9.172998 4.183275 14 6 0 -1.330307 8.308395 4.366563 15 6 0 -1.303885 7.079798 3.447417 16 6 0 -1.463443 7.861288 5.799196 17 6 0 -2.194597 7.256469 8.036338 18 6 0 -0.876032 7.013195 7.769895 19 6 0 2.938058 4.697109 11.319786 20 6 0 0.107409 6.424083 8.696801 21 6 0 -0.143007 6.371338 10.074300 22 6 0 0.779593 5.802849 10.938209 23 6 0 1.975688 5.284825 10.427216 24 6 0 2.242283 5.339538 9.054856 25 6 0 1.310032 5.907118 8.199033 26 6 0 0.061707 9.664241 2.744584 27 6 0 1.175960 9.352369 1.966567 28 6 0 1.266843 9.841246 0.672432 29 6 0 0.287989 10.639822 0.103553 30 6 0 -0.828550 10.956963 0.870723 31 6 0 -0.919283 10.467332 2.162856 32 1 0 4.075956 11.811411 5.887861 33 1 0 0.771355 12.538934 3.458855 34 1 0 0.972247 7.973992 5.304263 35 1 0 -2.195410 8.928844 4.119146 36 1 0 -2.751071 7.052205 8.938983 37 1 0 -1.057062 6.791788 10.479523 38 1 0 0.584367 5.765156 12.003829 39 1 0 3.171169 4.936741 8.667187 40 1 0 1.505613 5.946944 7.133763 41 1 0 1.965970 8.735318 2.374585 42 1 0 0.401535 11.001083 -0.911396 43 1 0 -1.627578 11.577848 0.483135 44 1 0 -0.935416 11.038210 4.904182 45 1 0 -0.170975 10.053491 6.171984 46 1 0 -0.416131 6.479083 3.656009 47 1 0 -2.191904 6.465868 3.611701 48 1 0 -1.283425 7.386387 2.399233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828935 0.000000 3 F 8.713528 5.416117 0.000000 4 O 4.660079 4.226033 4.800663 0.000000 5 N 5.455299 3.836727 5.507692 2.828445 0.000000 6 N 5.988545 5.139820 6.075753 3.061467 1.348133 7 N 7.641751 5.251784 5.409856 4.442691 2.188846 8 N 2.555487 5.214223 7.457856 2.798749 4.385259 9 N 9.343749 12.639399 13.276706 9.055617 10.181703 10 C 7.261129 5.785322 5.975654 4.018098 2.082184 11 C 6.583453 3.947902 5.079795 3.768500 1.345083 12 C 4.072204 2.987603 5.803464 2.416281 1.449923 13 C 4.022072 2.862900 4.883060 1.405568 2.479444 14 C 2.842714 2.978254 5.882700 2.440700 3.840182 15 C 3.723448 3.830982 5.624206 2.928533 5.027621 16 C 1.734032 4.174016 7.184706 2.957541 4.272599 17 C 1.716918 6.253451 9.556123 5.014111 5.939951 18 C 2.539500 6.282683 8.831299 4.117082 5.356494 19 C 8.188607 11.525921 12.373225 8.026623 9.186851 20 C 3.984469 7.575627 9.554473 4.799622 6.069699 21 C 4.696574 8.646018 10.900344 6.117784 7.060205 22 C 6.071606 9.877938 11.714430 7.006365 7.971087 23 C 6.755277 10.156940 11.315922 6.806648 8.012694 24 C 6.293535 9.271100 10.028363 5.655573 7.157229 25 C 4.977573 7.949349 9.074474 4.518098 6.133463 26 C 5.240960 2.369174 3.620517 2.355915 2.961321 27 C 6.417424 3.620924 2.346378 2.650806 3.586535 28 C 7.575817 4.072120 1.344007 4.036470 4.584008 29 C 7.802172 3.615401 2.349705 4.947222 5.053278 30 C 6.869404 2.344324 3.607780 4.795267 4.628409 31 C 5.549511 1.353414 4.062897 3.679251 3.617665 32 H 8.066856 6.859427 6.597261 4.739708 3.123493 33 H 6.730671 3.327902 4.891066 4.257220 2.134196 34 H 4.164111 4.768045 5.749238 0.974567 3.211364 35 H 2.834648 2.249574 6.202388 3.358531 4.122302 36 H 2.452741 7.156630 10.634050 6.077795 6.865226 37 H 4.417638 8.637826 11.406609 6.613428 7.306604 38 H 6.770949 10.732668 12.756560 8.026852 8.819887 39 H 7.120625 9.728866 9.891910 5.845405 7.487293 40 H 4.918619 7.345976 8.076898 3.669690 5.634678 41 H 6.582318 4.511637 2.585814 2.263562 3.718156 42 H 8.834632 4.505936 2.589359 5.990225 6.015639 43 H 7.292467 2.556682 4.508713 5.761358 5.358224 44 H 4.093998 2.295680 6.139568 3.359633 2.079054 45 H 3.531338 3.836862 6.740431 2.705415 2.048343 46 H 4.207510 4.672265 5.544047 2.582964 5.136747 47 H 3.481245 4.401063 6.593431 3.918880 5.940889 48 H 4.619428 3.527810 4.881480 3.308004 5.218782 6 7 8 9 10 6 N 0.000000 7 N 2.258934 0.000000 8 N 4.482106 6.443361 0.000000 9 N 9.226724 11.342830 7.628476 0.000000 10 C 1.319579 1.359507 5.770148 10.036318 0.000000 11 C 2.201612 1.320761 5.661961 11.376935 2.088953 12 C 2.435770 3.602656 3.348488 10.005753 3.475210 13 C 3.281130 4.363878 2.969623 10.015966 4.256195 14 C 4.615663 5.856842 2.477347 10.048657 5.712422 15 C 5.708987 6.853417 3.164202 10.350365 6.722940 16 C 4.749000 6.427853 1.301753 8.885601 6.008115 17 C 6.099287 8.074711 2.308081 7.753201 7.416348 18 C 5.304618 7.403423 1.381215 6.859980 6.612616 19 C 8.300455 10.467892 6.487938 1.157946 9.191789 20 C 5.693838 7.918968 2.466473 5.385837 6.928523 21 C 6.611534 8.855768 3.731807 4.830909 7.810676 22 C 7.333185 9.587417 4.877081 3.508294 8.431446 23 C 7.243681 9.466459 5.082409 2.596086 8.249750 24 C 6.416003 8.595213 4.250706 3.508459 7.417167 25 C 5.585146 7.778955 2.869289 4.832005 6.711908 26 C 3.966890 4.255765 4.433915 11.371275 4.564685 27 C 4.309456 4.309935 5.216095 11.583674 4.638585 28 C 5.373056 4.838823 6.564551 12.912231 5.451629 29 C 6.065417 5.296577 7.223298 13.976323 6.130120 30 C 5.827476 5.248678 6.683732 13.808651 6.073684 31 C 4.845502 4.745970 5.348111 12.568475 5.338811 32 H 2.099662 2.152074 6.403191 9.774220 1.080751 33 H 3.229928 2.150876 6.134348 12.304675 3.150091 34 H 3.217521 4.979448 1.976955 8.180744 4.341036 35 H 5.108566 6.100715 3.321219 10.943527 6.142646 36 H 6.975653 8.973521 3.350935 7.706428 8.281717 37 H 6.981920 9.175235 4.069047 5.637129 8.205549 38 H 8.167480 10.404938 5.836388 3.487785 9.238041 39 H 6.667388 8.741753 4.893228 3.488128 7.547937 40 H 5.161780 7.248709 2.520742 5.647749 6.259060 41 H 4.109494 4.393223 4.984455 10.807229 4.448873 42 H 7.001847 6.003178 8.298367 14.986519 6.937801 43 H 6.624275 5.926011 7.431453 14.701310 6.846813 44 H 3.264485 3.970744 4.034971 10.906035 4.128866 45 H 2.522242 4.196807 2.734208 9.137063 3.756761 46 H 5.583937 6.872625 2.968110 9.612484 6.585642 47 H 6.624199 7.853795 3.464286 10.531035 7.700249 48 H 6.029498 6.830839 4.169233 11.308365 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525458 0.000000 13 C 3.340053 1.550129 0.000000 14 C 4.754872 2.547274 1.559949 0.000000 15 C 5.827458 3.914014 2.551088 1.534594 0.000000 16 C 5.435231 2.956880 2.518747 1.506674 2.483354 17 C 7.216355 4.762517 4.810450 3.914178 4.677902 18 C 6.681686 4.355896 4.268418 3.669683 4.344112 19 C 10.416686 8.933573 8.936515 8.922310 9.254484 20 C 7.409534 5.334430 5.286931 4.936458 5.475193 21 C 8.398685 6.367452 6.524040 6.143299 6.764992 22 C 9.285889 7.447354 7.593866 7.342749 7.879304 23 C 9.287264 7.637038 7.628067 7.536783 7.918025 24 C 8.404692 6.804829 6.607484 6.599818 6.859094 25 C 7.419984 5.607669 5.350522 5.236921 5.548477 26 C 3.205162 2.506621 1.523980 2.531173 3.006353 27 C 3.594051 3.568990 2.537013 3.623705 3.675205 28 C 4.222021 4.698997 3.806995 4.768797 4.683458 29 C 4.521131 5.054618 4.348162 5.121298 5.137048 30 C 4.212998 4.367993 3.843133 4.414474 4.679499 31 C 3.557286 3.090507 2.553814 3.112278 3.643268 32 H 3.132582 4.461149 5.181522 6.619150 7.568792 33 H 1.081515 2.856642 3.538441 4.810237 5.840284 34 H 4.351821 2.646215 1.931006 2.508557 3.070543 35 H 4.876016 2.762114 2.165290 1.092967 2.159863 36 H 8.138687 5.719001 5.868386 4.950111 5.679120 37 H 8.633860 6.514746 6.807158 6.304208 7.042328 38 H 10.124746 8.307050 8.553970 8.274169 8.860359 39 H 8.659824 7.269295 6.956604 7.080021 7.201722 40 H 6.866732 5.127229 4.638625 4.612622 4.771350 41 H 3.908491 3.821096 2.739793 3.875008 3.818857 42 H 5.344768 6.099653 5.431101 6.173062 6.106077 43 H 4.865545 5.044479 4.688204 5.085146 5.396684 44 H 2.735437 1.091196 2.189010 2.810136 4.234024 45 H 3.311905 1.091435 2.178562 2.765675 4.189225 46 H 6.002324 4.198419 2.770019 2.164945 1.092006 47 H 6.785654 4.710254 3.502132 2.169578 1.092005 48 H 5.788162 4.239761 2.812253 2.173174 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430061 0.000000 18 C 2.224404 1.367036 0.000000 19 C 7.737064 6.608744 5.702040 0.000000 20 C 3.595727 2.535411 1.474233 4.227891 0.000000 21 C 4.715932 3.024197 2.501916 3.721188 1.401068 22 C 5.973093 4.402235 3.774154 2.455042 2.421089 23 C 6.315407 5.195668 4.263910 1.438139 2.789752 24 C 5.539941 4.939424 3.765121 2.454939 2.421183 25 C 4.155739 3.758942 2.487256 3.722054 1.400475 26 C 3.861007 6.236259 5.758572 10.318908 6.777138 27 C 4.886595 7.252280 6.584909 10.595241 7.417055 28 C 6.136644 8.537549 7.934971 11.942414 8.798397 29 C 6.574809 8.974373 8.560384 12.966980 9.573347 30 C 5.854583 8.179596 7.946958 12.749746 9.092333 31 C 4.506722 6.814239 6.585729 11.490166 7.752057 32 H 6.804136 8.042591 7.147525 9.022966 7.256915 33 H 5.687872 7.593066 7.199496 11.312959 8.078880 34 H 2.488021 4.243580 3.227787 7.126632 3.828770 35 H 2.120853 4.259252 4.328792 9.803534 5.703659 36 H 3.488677 1.079887 2.209991 6.601582 2.936681 37 H 4.818137 2.734789 2.724679 4.588540 2.160856 38 H 6.861834 5.068298 4.649361 2.673669 3.405600 39 H 6.185303 5.879673 4.636445 2.673582 3.405832 40 H 3.776384 4.027536 2.685849 4.597475 2.150750 41 H 4.924709 7.180025 6.336565 9.862489 6.983299 42 H 7.639927 10.041114 9.638477 13.991991 10.646731 43 H 6.488471 8.720476 8.631208 13.624339 9.850674 44 H 3.342558 5.069270 4.941314 9.816992 6.063135 45 H 2.572003 3.923543 3.506255 8.053370 4.429989 46 H 2.756919 4.791091 4.173828 8.553332 5.068205 47 H 2.694993 4.494716 4.395642 9.426536 5.580934 48 H 3.437686 5.711748 5.399005 10.228851 6.520722 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429226 1.399085 0.000000 25 C 2.417322 2.792011 2.407311 1.386965 0.000000 26 C 8.038025 9.086319 9.047953 7.954715 6.739829 27 C 8.738510 9.656426 9.421628 8.214846 7.122595 28 C 10.120428 11.042293 10.789775 9.564617 8.492876 29 C 10.854561 11.875511 11.751695 10.584805 9.432913 30 C 10.305521 11.423892 11.461391 10.390646 9.153065 31 C 8.942635 10.082182 10.175406 9.153657 7.886750 32 H 8.057314 8.513216 8.222725 7.434874 6.917552 33 H 9.090622 10.065567 10.130675 9.236349 8.169482 34 H 5.154177 6.040888 5.872237 4.756079 3.572921 35 H 6.798312 8.069827 8.394563 7.545692 6.169638 36 H 2.924812 4.245395 5.261248 5.280174 4.283843 37 H 1.084657 2.135812 3.386923 3.876130 3.403882 38 H 2.149328 1.084011 2.156897 3.409733 3.875980 39 H 3.875796 3.409885 2.155931 1.084141 2.150495 40 H 3.397766 3.875781 3.392080 2.145279 1.083807 41 H 8.325971 9.129212 8.760757 7.498912 6.507930 42 H 11.933841 12.945180 12.795221 11.608945 10.477297 43 H 11.013725 12.184156 12.307332 11.285687 10.016078 44 H 7.009831 8.170663 8.489987 7.733093 6.498168 45 H 5.365362 6.456658 6.742058 6.029603 4.847135 46 H 6.425002 7.410633 7.279855 6.124808 4.893449 47 H 6.780273 7.933921 8.075577 7.110455 5.798222 48 H 7.825441 8.926240 8.915543 7.804968 6.523185 26 27 28 29 30 26 C 0.000000 27 C 1.394322 0.000000 28 C 2.403642 1.386379 0.000000 29 C 2.824536 2.432458 1.385461 0.000000 30 C 2.444391 2.791712 2.382187 1.391325 0.000000 31 C 1.394885 2.381537 2.718914 2.393321 1.384767 32 H 5.532153 5.461996 6.242865 7.012812 7.067951 33 H 3.045923 3.541868 3.909883 3.885656 3.429396 34 H 3.199684 3.616854 5.002727 5.884067 5.638906 35 H 2.743139 4.022327 4.969861 5.021923 4.066182 36 H 7.287320 8.326278 9.605116 10.008581 9.167336 37 H 8.326579 9.165882 10.529899 11.147972 10.475207 38 H 10.060301 10.675426 12.061544 12.863389 12.365163 39 H 8.191168 8.269035 9.570618 10.685209 10.631354 40 H 5.930266 6.197217 7.547940 8.539881 8.353100 41 H 2.150817 1.082288 2.146901 3.405928 3.873842 42 H 3.907533 3.405974 2.145341 1.083293 2.165872 43 H 3.410239 3.874681 3.380723 2.166419 1.083590 44 H 2.746982 3.991184 4.918371 4.970057 4.035693 45 H 3.457272 4.471168 5.688360 6.113942 5.417752 46 H 3.347276 3.693879 4.799820 5.516111 5.289549 47 H 4.007523 4.730841 5.656448 5.989896 5.435221 48 H 2.667820 3.178185 3.938533 4.280692 3.910533 31 32 33 34 35 31 C 0.000000 32 H 6.374529 0.000000 33 H 2.971432 4.165302 0.000000 34 H 4.434305 4.969847 4.927939 0.000000 35 H 2.796877 7.125137 4.719156 3.514299 0.000000 36 H 7.806051 8.863841 8.517246 5.284314 5.202053 37 H 9.093710 8.522197 9.255408 5.683223 6.805677 38 H 11.009822 9.281889 10.905760 7.064956 8.938921 39 H 9.467077 7.470233 9.522561 5.036806 8.088370 40 H 7.143105 6.523106 7.582771 2.782171 5.628251 41 H 3.371853 5.124206 4.131615 3.185924 4.516419 42 H 3.388285 7.770964 4.647671 6.937103 6.028653 43 H 2.134570 7.861038 3.941254 6.556687 4.534340 44 H 2.800184 5.165202 2.693364 3.631621 2.579398 45 H 4.099309 4.605152 3.798221 2.526700 3.094724 46 H 4.288216 7.320773 6.178251 2.622801 3.062950 47 H 4.441894 8.546449 6.759171 3.892435 2.514709 48 H 3.111381 7.776524 5.647447 3.724586 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304506 0.000000 38 H 4.709026 2.464096 0.000000 39 H 6.294600 4.960211 4.302441 0.000000 40 H 4.753922 4.298276 4.959767 2.479108 0.000000 41 H 8.256795 8.866006 10.171186 7.448391 5.535046 42 H 11.070795 12.231055 13.937409 11.670319 9.564930 43 H 9.656347 11.097732 13.092230 11.580630 9.260390 44 H 5.955204 7.009374 8.973284 8.261487 6.070473 45 H 4.829171 5.475286 7.278102 6.601295 4.538689 46 H 5.804328 6.860679 8.437819 6.352908 4.008870 47 H 5.388543 6.968578 8.867158 7.527199 5.132819 48 H 6.710737 8.105300 9.917929 8.070405 5.680361 41 42 43 44 45 41 H 0.000000 42 H 4.287052 0.000000 43 H 4.956930 2.528769 0.000000 44 H 4.485556 5.967391 4.507323 0.000000 45 H 4.552401 7.169377 6.066990 1.778022 0.000000 46 H 3.522364 6.479062 6.126348 4.755337 4.377971 47 H 4.895791 6.910318 6.019861 4.914832 4.848736 48 H 3.518351 5.183182 4.621495 4.442037 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776201 1.772785 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722450 0.0650782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8863133667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000052 -0.000021 0.000030 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2197. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2217 1097. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2598 2481. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000156 -0.000002246 -0.000001254 2 9 -0.000000854 -0.000001536 -0.000000854 3 9 0.000001388 0.000002704 0.000000729 4 8 -0.000000628 0.000000944 -0.000001224 5 7 0.000002237 -0.000000447 -0.000000613 6 7 -0.000004477 0.000003119 0.000002455 7 7 -0.000003292 0.000005000 0.000002509 8 7 0.000000751 -0.000000698 0.000000479 9 7 0.000001758 0.000001173 0.000000745 10 6 -0.000002639 -0.000001193 0.000000134 11 6 -0.000001979 0.000001844 0.000001184 12 6 -0.000004239 -0.000000132 0.000001600 13 6 0.000001390 0.000001028 -0.000001274 14 6 -0.000001944 -0.000003318 -0.000001146 15 6 0.000003457 -0.000000380 -0.000000968 16 6 0.000001061 -0.000001052 -0.000001853 17 6 0.000000606 -0.000002985 -0.000001960 18 6 0.000000602 -0.000001611 -0.000000165 19 6 0.000000827 0.000000695 -0.000000397 20 6 0.000001219 -0.000001087 -0.000000916 21 6 0.000000148 -0.000001306 -0.000000927 22 6 0.000001347 -0.000001349 0.000000091 23 6 0.000000279 0.000000814 -0.000000995 24 6 0.000002681 -0.000000133 0.000001348 25 6 -0.000000464 0.000001000 -0.000000046 26 6 -0.000000478 0.000000011 0.000001833 27 6 0.000000138 0.000002039 -0.000000168 28 6 0.000000881 0.000001426 0.000001556 29 6 -0.000000666 0.000000955 0.000000926 30 6 -0.000000580 0.000000387 -0.000000597 31 6 -0.000000274 -0.000000416 0.000001373 32 1 -0.000002882 0.000003086 0.000001732 33 1 -0.000002930 -0.000000097 0.000000981 34 1 0.000000623 0.000000589 0.000000523 35 1 0.000000150 -0.000001859 -0.000000660 36 1 0.000000007 -0.000003082 -0.000001494 37 1 -0.000000233 -0.000002333 -0.000001033 38 1 0.000000194 -0.000001233 -0.000000782 39 1 0.000001426 0.000001730 0.000000219 40 1 0.000001342 0.000000599 -0.000000136 41 1 0.000001249 0.000001630 0.000000499 42 1 0.000000010 0.000001527 0.000000443 43 1 -0.000000457 -0.000000505 -0.000000182 44 1 -0.000001050 -0.000000765 0.000000453 45 1 -0.000000886 -0.000000301 0.000000107 46 1 0.000001815 -0.000000423 -0.000000724 47 1 0.000001849 -0.000001597 -0.000001190 48 1 0.000001677 -0.000000216 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005000 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002096 RMS 0.000000473 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= -5.87D-10 DEPred=-5.75D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.70D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00230 0.00310 0.00361 0.00729 Eigenvalues --- 0.00968 0.01131 0.01233 0.01346 0.01635 Eigenvalues --- 0.01776 0.01796 0.01870 0.02090 0.02100 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02199 Eigenvalues --- 0.02209 0.02215 0.02217 0.02222 0.02233 Eigenvalues --- 0.02244 0.02263 0.02267 0.02277 0.02392 Eigenvalues --- 0.02418 0.02490 0.02651 0.03363 0.04457 Eigenvalues --- 0.04741 0.04826 0.05097 0.05554 0.05602 Eigenvalues --- 0.05642 0.05750 0.05949 0.06757 0.06932 Eigenvalues --- 0.07626 0.08518 0.08569 0.09571 0.12726 Eigenvalues --- 0.15377 0.15610 0.15759 0.15967 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16025 0.16067 0.16247 0.16922 0.17500 Eigenvalues --- 0.18937 0.19648 0.20905 0.22007 0.22198 Eigenvalues --- 0.22658 0.22897 0.23245 0.23576 0.23965 Eigenvalues --- 0.24425 0.24594 0.24820 0.24862 0.25001 Eigenvalues --- 0.25014 0.25246 0.25539 0.25944 0.26270 Eigenvalues --- 0.28529 0.29243 0.29753 0.30702 0.31580 Eigenvalues --- 0.32129 0.33107 0.34486 0.34566 0.34618 Eigenvalues --- 0.34689 0.34782 0.34874 0.35136 0.35385 Eigenvalues --- 0.35463 0.35494 0.35545 0.35560 0.35599 Eigenvalues --- 0.35655 0.35791 0.35851 0.36113 0.36685 Eigenvalues --- 0.39360 0.39840 0.40329 0.41947 0.42535 Eigenvalues --- 0.43087 0.43510 0.45691 0.45801 0.46647 Eigenvalues --- 0.46768 0.46932 0.47321 0.47555 0.47793 Eigenvalues --- 0.47826 0.48264 0.50172 0.51835 0.52669 Eigenvalues --- 0.53550 0.53930 0.55520 0.56103 0.60151 Eigenvalues --- 0.65121 0.68244 1.29979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.41579124D-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= 1.34235963D-03 Quartic linear search produced a step of -0.05798. Iteration 1 RMS(Cart)= 0.00003964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53980 0.00000 0.00000 -0.00000 -0.00000 2.53980 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65613 R6 1.84167 0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 -0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00001 0.00001 2.92933 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 0.00001 0.00001 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 -0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64389 R40 2.62098 0.00000 -0.00000 0.00000 0.00000 2.62098 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 0.00000 -0.00000 2.63595 R45 2.61988 -0.00000 -0.00000 -0.00000 -0.00000 2.61988 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 -0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 -0.00000 0.00000 0.00000 1.86841 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 -0.00000 -0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12426 -0.00000 0.00000 0.00000 0.00000 2.12426 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14318 -0.00000 0.00000 -0.00001 -0.00001 2.14317 A14 2.21346 0.00000 -0.00000 0.00001 0.00001 2.21346 A15 1.94485 -0.00000 0.00000 -0.00001 -0.00001 1.94484 A16 1.90217 -0.00000 -0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93282 0.00000 -0.00000 0.00001 0.00001 1.93283 A19 1.91819 0.00000 0.00000 -0.00000 -0.00000 1.91819 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93157 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A23 1.86742 -0.00000 -0.00000 -0.00001 -0.00001 1.86741 A24 1.91946 0.00000 -0.00000 0.00001 0.00001 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92539 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93818 -0.00000 -0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00001 -0.00001 1.92730 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88704 A30 1.91077 0.00000 -0.00000 0.00001 0.00001 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91771 0.00000 -0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00001 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 0.00000 0.00000 1.98794 A40 2.13725 -0.00000 0.00000 -0.00001 -0.00001 2.13725 A41 2.15780 0.00000 -0.00000 0.00001 0.00001 2.15781 A42 1.92598 0.00000 -0.00000 0.00000 0.00000 1.92598 A43 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 0.00000 0.00000 2.24758 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 0.00000 -0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 -0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 -0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 -0.00000 -0.00000 0.00000 0.00000 2.09415 A57 2.09022 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0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08064 0.00000 -0.00000 0.00000 0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 -0.00000 0.00000 0.00000 2.14914 A84 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14190 -0.00000 0.00000 -0.00001 -0.00001 3.14189 D1 -0.00026 -0.00000 -0.00000 -0.00001 -0.00001 -0.00026 D2 3.12093 -0.00000 -0.00000 -0.00001 -0.00001 3.12093 D3 0.00716 0.00000 0.00000 0.00000 0.00001 0.00716 D4 -3.11269 0.00000 0.00000 -0.00000 -0.00000 -3.11269 D5 1.23923 0.00000 0.00000 -0.00002 -0.00002 1.23921 D6 -0.88040 -0.00000 0.00000 -0.00003 -0.00003 -0.88043 D7 -2.97868 -0.00000 0.00000 -0.00003 -0.00003 -2.97870 D8 0.00617 -0.00000 -0.00000 -0.00002 -0.00002 0.00615 D9 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.314112D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962958 7.948351 6.665668 2 9 0 -2.010534 10.803482 2.889434 3 9 0 2.351615 9.527628 -0.056441 4 8 0 1.107007 8.410759 4.443527 5 7 0 1.133729 11.171723 5.057077 6 7 0 2.183320 10.902742 5.859237 7 7 0 2.699723 12.558035 4.411437 8 7 0 -0.483235 7.355960 6.490840 9 7 0 3.712837 4.223709 12.038424 10 6 0 3.095123 11.758179 5.437182 11 6 0 1.460143 12.154699 4.198903 12 6 0 -0.086836 10.393317 5.138235 13 6 0 -0.044899 9.172989 4.183272 14 6 0 -1.330330 8.308394 4.366560 15 6 0 -1.303923 7.079807 3.447401 16 6 0 -1.463455 7.861284 5.799192 17 6 0 -2.194607 7.256448 8.036329 18 6 0 -0.876037 7.013191 7.769891 19 6 0 2.938076 4.697159 11.319792 20 6 0 0.107408 6.424090 8.696800 21 6 0 -0.143032 6.371295 10.074293 22 6 0 0.779574 5.802820 10.938204 23 6 0 1.975701 5.284858 10.427219 24 6 0 2.242319 5.339618 9.054866 25 6 0 1.310061 5.907185 8.199041 26 6 0 0.061696 9.664242 2.744586 27 6 0 1.175950 9.352365 1.966572 28 6 0 1.266844 9.841245 0.672439 29 6 0 0.287995 10.639829 0.103560 30 6 0 -0.828544 10.956977 0.870724 31 6 0 -0.919286 10.467342 2.162857 32 1 0 4.075987 11.811353 5.887848 33 1 0 0.771372 12.538917 3.458872 34 1 0 0.972237 7.973979 5.304249 35 1 0 -2.195431 8.928851 4.119156 36 1 0 -2.751083 7.052177 8.938971 37 1 0 -1.057113 6.791693 10.479511 38 1 0 0.584329 5.765090 12.003819 39 1 0 3.171228 4.936868 8.667202 40 1 0 1.505661 5.947046 7.133776 41 1 0 1.965953 8.735303 2.374590 42 1 0 0.401548 11.001091 -0.911388 43 1 0 -1.627564 11.577868 0.483133 44 1 0 -0.935397 11.038209 4.904221 45 1 0 -0.170942 10.053466 6.171993 46 1 0 -0.416176 6.479077 3.655982 47 1 0 -2.191949 6.465888 3.611681 48 1 0 -1.283467 7.386412 2.399222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828957 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660080 4.226037 4.800641 0.000000 5 N 5.455322 3.836752 5.507664 2.828442 0.000000 6 N 5.988567 5.139845 6.075731 3.061481 1.348130 7 N 7.641773 5.251807 5.409851 4.442710 2.188847 8 N 2.555489 5.214229 7.457842 2.798743 4.385237 9 N 9.343752 12.639399 13.276680 9.055617 10.181646 10 C 7.261151 5.785344 5.975622 4.018107 2.082181 11 C 6.583473 3.947923 5.079781 3.768506 1.345084 12 C 4.072221 2.987634 5.803457 2.416281 1.449924 13 C 4.022075 2.862909 4.883055 1.405565 2.479443 14 C 2.842710 2.978262 5.882703 2.440699 3.840189 15 C 3.723440 3.830977 5.624206 2.928528 5.027621 16 C 1.734033 4.174029 7.184699 2.957537 4.272599 17 C 1.716917 6.253468 9.556114 5.014111 5.939961 18 C 2.539502 6.282695 8.831286 4.117082 5.356483 19 C 8.188610 11.525922 12.373199 8.026622 9.186798 20 C 3.984472 7.575636 9.554457 4.799623 6.069674 21 C 4.696575 8.646042 10.900343 6.117805 7.060219 22 C 6.071608 9.877957 11.714424 7.006382 7.971086 23 C 6.755281 10.156943 11.315898 6.806648 8.012648 24 C 6.293542 9.271091 10.028324 5.655554 7.157146 25 C 4.977579 7.949340 9.074438 4.518075 6.133384 26 C 5.240963 2.369175 3.620518 2.355906 2.961311 27 C 6.417423 3.620925 2.346378 2.650788 3.586512 28 C 7.575821 4.072122 1.344006 4.036451 4.583987 29 C 7.802180 3.615400 2.349706 4.947205 5.053267 30 C 6.869419 2.344323 3.607781 4.795258 4.628409 31 C 5.549524 1.353414 4.062898 3.679246 3.617669 32 H 8.066879 6.859448 6.597229 4.739720 3.123490 33 H 6.730680 3.327912 4.891059 4.257215 2.134193 34 H 4.164118 4.768055 5.749218 0.974567 3.211346 35 H 2.834643 2.249588 6.202401 3.358531 4.122314 36 H 2.452738 7.156647 10.634041 6.077797 6.865240 37 H 4.417635 8.637866 11.406623 6.613463 7.306657 38 H 6.770948 10.732695 12.756562 8.026879 8.819907 39 H 7.120632 9.728845 9.891855 5.845371 7.487177 40 H 4.918628 7.345954 8.076845 3.669639 5.634560 41 H 6.582310 4.511638 2.585813 2.263540 3.718127 42 H 8.834642 4.505934 2.589361 5.990209 6.015627 43 H 7.292490 2.556683 4.508713 5.761352 5.358233 44 H 4.094010 2.295732 6.139583 3.359635 2.079056 45 H 3.531370 3.836903 6.740415 2.705409 2.048342 46 H 4.207502 4.672264 5.544043 2.582964 5.136749 47 H 3.481234 4.401054 6.593433 3.918878 5.940891 48 H 4.619419 3.527790 4.881486 3.307995 5.218774 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482087 6.443347 0.000000 9 N 9.226660 11.342765 7.628479 0.000000 10 C 1.319579 1.359508 5.770128 10.036245 0.000000 11 C 2.201611 1.320761 5.661943 11.376877 2.088953 12 C 2.435768 3.602659 3.348464 10.005707 3.475210 13 C 3.281138 4.363892 2.969613 10.015955 4.256200 14 C 4.615676 5.856858 2.477351 10.048665 5.712432 15 C 5.708997 6.853432 3.164223 10.350403 6.722946 16 C 4.749004 6.427860 1.301754 8.885605 6.008118 17 C 6.099298 8.074721 2.308080 7.753203 7.416360 18 C 5.304609 7.403416 1.381215 6.859982 6.612606 19 C 8.300396 10.467834 6.487940 1.157947 9.191723 20 C 5.693812 7.918946 2.466475 5.385838 6.928497 21 C 6.611552 8.855786 3.731814 4.830907 7.810696 22 C 7.333186 9.587418 4.877087 3.508291 8.431448 23 C 7.243631 9.466411 5.082411 2.596086 8.249695 24 C 6.415908 8.595126 4.250707 3.508460 7.417064 25 C 5.585056 7.778876 2.869287 4.832006 6.711814 26 C 3.966891 4.255774 4.433907 11.371264 4.564682 27 C 4.309444 4.309939 5.216084 11.583657 4.638567 28 C 5.373042 4.838822 6.564542 12.912211 5.451607 29 C 6.065410 5.296579 7.223291 13.976305 6.130106 30 C 5.827480 5.248686 6.683731 13.808640 6.073683 31 C 4.845510 4.745981 5.348110 12.568466 5.338815 32 H 2.099662 2.152075 6.403174 9.774139 1.080750 33 H 3.229925 2.150880 6.134323 12.304617 3.150092 34 H 3.217513 4.979447 1.976954 8.180741 4.341024 35 H 5.108580 6.100733 3.321218 10.943527 6.142658 36 H 6.975668 8.973534 3.350935 7.706433 8.281733 37 H 6.981981 9.175294 4.069057 5.637125 8.205616 38 H 8.167505 10.404963 5.836394 3.487781 9.238070 39 H 6.667254 8.741626 4.893225 3.488133 7.547788 40 H 5.161646 7.248592 2.520736 5.647751 6.258921 41 H 4.109477 4.393227 4.984438 10.807209 4.448850 42 H 7.001839 6.003178 8.298361 14.986499 6.937785 43 H 6.624284 5.926020 7.431457 14.701303 6.846816 44 H 3.264477 3.970744 4.034944 10.905977 4.128862 45 H 2.522229 4.196801 2.734178 9.137002 3.756751 46 H 5.583952 6.872646 2.968137 9.612532 6.585652 47 H 6.624211 7.853810 3.464317 10.531090 7.700256 48 H 6.029502 6.830849 4.169249 11.308402 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340059 1.550133 0.000000 14 C 4.754883 2.547285 1.559952 0.000000 15 C 5.827465 3.914021 2.551089 1.534593 0.000000 16 C 5.435234 2.956879 2.518743 1.506673 2.483360 17 C 7.216363 4.762520 4.810448 3.914175 4.677903 18 C 6.681677 4.355881 4.268413 3.669686 4.344127 19 C 10.416634 8.933530 8.936504 8.922317 9.254518 20 C 7.409511 5.334405 5.286925 4.936463 5.475217 21 C 8.398699 6.367455 6.524051 6.143309 6.765009 22 C 9.285889 7.447347 7.593872 7.342758 7.879326 23 C 9.287219 7.636999 7.628057 7.536789 7.918057 24 C 8.404613 6.804766 6.607460 6.599823 6.859136 25 C 7.419910 5.607605 5.350495 5.236925 5.548517 26 C 3.205163 2.506624 1.523978 2.531178 3.006355 27 C 3.594043 3.568985 2.537008 3.623708 3.675207 28 C 4.222012 4.698996 3.806992 4.768802 4.683460 29 C 4.521128 5.054623 4.348160 5.121302 5.137045 30 C 4.213004 4.368007 3.843135 4.414482 4.679497 31 C 3.557294 3.090522 2.553817 3.112286 3.643267 32 H 3.132581 4.461148 5.181530 6.619161 7.568800 33 H 1.081515 2.856638 3.538436 4.810236 5.840279 34 H 4.351812 2.646203 1.931005 2.508567 3.070558 35 H 4.876031 2.762129 2.165294 1.092966 2.159862 36 H 8.138698 5.719005 5.868385 4.950107 5.679117 37 H 8.633913 6.514780 6.807185 6.304220 7.042335 38 H 10.124766 8.307057 8.553985 8.274179 8.860376 39 H 8.659711 7.269210 6.956567 7.080023 7.201769 40 H 6.866623 5.127139 4.638579 4.612623 4.771401 41 H 3.908481 3.821084 2.739786 3.875007 3.818858 42 H 5.344764 6.099659 5.431099 6.173067 6.106074 43 H 4.865554 5.044500 4.688209 5.085157 5.396683 44 H 2.735441 1.091194 2.189018 2.810149 4.234038 45 H 3.311904 1.091434 2.178563 2.765690 4.189235 46 H 6.002335 4.198429 2.770025 2.164947 1.092005 47 H 6.785660 4.710262 3.502133 2.169576 1.092005 48 H 5.788161 4.239763 2.812248 2.173170 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737066 6.608746 5.702040 0.000000 20 C 3.595729 2.535412 1.474233 4.227891 0.000000 21 C 4.715938 3.024195 2.501918 3.721186 1.401069 22 C 5.973098 4.402235 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438139 2.789753 24 C 5.539944 4.939430 3.765124 2.454938 2.421185 25 C 4.155740 3.758947 2.487257 3.722053 1.400475 26 C 3.861005 6.236258 5.758568 10.318897 6.777132 27 C 4.886589 7.252273 6.584899 10.595223 7.417044 28 C 6.136642 8.537545 7.934964 11.942394 8.798386 29 C 6.574809 8.974374 8.560380 12.966962 9.573340 30 C 5.854589 8.179604 7.946962 12.749736 9.092333 31 C 4.506727 6.814247 6.585732 11.490157 7.752058 32 H 6.804140 8.042604 7.147516 9.022894 7.256889 33 H 5.687864 7.593064 7.199478 11.312906 8.078852 34 H 2.488024 4.243585 3.227790 7.126629 3.828771 35 H 2.120851 4.259246 4.328789 9.803534 5.703658 36 H 3.488675 1.079887 2.209992 6.601587 2.936684 37 H 4.818145 2.734781 2.724681 4.588538 2.160856 38 H 6.861840 5.068295 4.649363 2.673667 3.405600 39 H 6.185303 5.879680 4.636447 2.673584 3.405833 40 H 3.776383 4.027544 2.685851 4.597473 2.150750 41 H 4.924698 7.180011 6.336549 9.862468 6.983282 42 H 7.639928 10.041116 9.638474 13.991973 10.646724 43 H 6.488483 8.720492 8.631218 13.624332 9.850679 44 H 3.342554 5.069262 4.941291 9.816938 6.063101 45 H 2.572009 3.923554 3.506238 8.053313 4.429954 46 H 2.756925 4.791091 4.173847 8.553375 5.068235 47 H 2.695003 4.494719 4.395666 9.426587 5.580969 48 H 3.437688 5.711746 5.399017 10.228885 6.520742 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400039 0.000000 24 C 2.791682 2.429227 1.399084 0.000000 25 C 2.417322 2.792011 2.407310 1.386966 0.000000 26 C 8.038035 9.086325 9.047942 7.954692 6.739805 27 C 8.738514 9.656426 9.421611 8.214816 7.122564 28 C 10.120433 11.042293 10.789758 9.564585 8.492846 29 C 10.854570 11.875513 11.751681 10.584777 9.432887 30 C 10.305536 11.423901 11.461383 10.390625 9.153046 31 C 8.942650 10.082193 10.175400 9.153638 7.886732 32 H 8.057337 8.513219 8.222666 7.434763 6.917453 33 H 9.090626 10.065559 10.130629 9.236273 8.169410 34 H 5.154197 6.040903 5.872234 4.756059 3.572896 35 H 6.798315 8.069829 8.394563 7.545691 6.169635 36 H 2.924806 4.245394 5.261253 5.280185 4.283853 37 H 1.084657 2.135811 3.386923 3.876131 3.403882 38 H 2.149328 1.084011 2.156898 3.409734 3.875979 39 H 3.875796 3.409887 2.155931 1.084141 2.150495 40 H 3.397766 3.875781 3.392079 2.145279 1.083807 41 H 8.325970 9.129208 8.760736 7.498876 6.507893 42 H 11.933849 12.945183 12.795205 11.608916 10.477270 43 H 11.013746 12.184171 12.307329 11.285671 10.016064 44 H 7.009820 8.170641 8.489938 7.733025 6.498102 45 H 5.365362 6.456643 6.742006 6.029523 4.847055 46 H 6.425024 7.410661 7.279896 6.124860 4.893500 47 H 6.780292 7.933949 8.075624 7.110519 5.798284 48 H 7.825457 8.926260 8.915573 7.805007 6.523220 26 27 28 29 30 26 C 0.000000 27 C 1.394322 0.000000 28 C 2.403644 1.386378 0.000000 29 C 2.824536 2.432455 1.385462 0.000000 30 C 2.444391 2.791712 2.382189 1.391324 0.000000 31 C 1.394885 2.381536 2.718916 2.393320 1.384768 32 H 5.532152 5.461982 6.242844 7.012798 7.067949 33 H 3.045915 3.541857 3.909877 3.885654 3.429398 34 H 3.199679 3.616840 5.002713 5.884055 5.638903 35 H 2.743149 4.022336 4.969876 5.021938 4.066200 36 H 7.287318 8.326271 9.605112 10.008583 9.167345 37 H 8.326604 9.165901 10.529919 11.147996 10.475238 38 H 10.060314 10.675434 12.061552 12.863400 12.365181 39 H 8.191131 8.268990 9.570571 10.685165 10.631319 40 H 5.930225 6.197169 7.547893 8.539839 8.353067 41 H 2.150818 1.082289 2.146900 3.405927 3.873843 42 H 3.907533 3.405972 2.145341 1.083293 2.165871 43 H 3.410240 3.874680 3.380724 2.166417 1.083590 44 H 2.746999 3.991195 4.918391 4.970085 4.035729 45 H 3.457273 4.471155 5.688353 6.113945 5.417769 46 H 3.347279 3.693881 4.799818 5.516105 5.289545 47 H 4.007523 4.730843 5.656450 5.989893 5.435218 48 H 2.667817 3.178189 3.938536 4.280686 3.910523 31 32 33 34 35 31 C 0.000000 32 H 6.374533 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434305 4.969838 4.927922 0.000000 35 H 2.796893 7.125151 4.719160 3.514306 0.000000 36 H 7.806059 8.863858 8.517246 5.284320 5.202045 37 H 9.093741 8.522269 9.255447 5.683256 6.805683 38 H 11.009840 9.281922 10.905771 7.064978 8.938924 39 H 9.467046 7.470070 9.522455 5.036771 8.088366 40 H 7.143072 6.522960 7.582668 2.782116 5.628248 41 H 3.371853 5.124188 4.131605 3.185904 4.516424 42 H 3.388284 7.770948 4.647671 6.937091 6.028669 43 H 2.134573 7.861041 3.941260 6.556687 4.534361 44 H 2.800219 5.165196 2.693366 3.631611 2.579419 45 H 4.099328 4.605140 3.798217 2.526679 3.094746 46 H 4.288216 7.320787 6.178250 2.622824 3.062950 47 H 4.441892 8.546459 6.759165 3.892454 2.514703 48 H 3.111370 7.776526 5.647435 3.724596 2.483741 36 37 38 39 40 36 H 0.000000 37 H 2.304485 0.000000 38 H 4.709019 2.464095 0.000000 39 H 6.294613 4.960212 4.302442 0.000000 40 H 4.753936 4.298276 4.959766 2.479107 0.000000 41 H 8.256781 8.866018 10.171190 7.448340 5.534988 42 H 11.070798 12.231079 13.937421 11.670275 9.564889 43 H 9.656365 11.097768 13.092253 11.580599 9.260362 44 H 5.955197 7.009391 8.973274 8.261401 6.070389 45 H 4.829185 5.475323 7.278104 6.601192 4.538580 46 H 5.804326 6.860690 8.437842 6.352968 4.008936 47 H 5.388542 6.968579 8.867177 7.527275 5.132901 48 H 6.710732 8.105307 9.917945 8.070449 5.680406 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528766 0.000000 44 H 4.485559 5.967420 4.507366 0.000000 45 H 4.552377 7.169381 6.067016 1.778021 0.000000 46 H 3.522366 6.479055 6.126345 4.755352 4.377979 47 H 4.895793 6.910315 6.019858 4.914845 4.848751 48 H 3.518358 5.183176 4.621483 4.442048 4.752335 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358660 0.0722454 0.0650782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866371222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000010 -0.000016 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3075 1621. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2038 58. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000486 -0.000003000 -0.000001546 2 9 -0.000000184 -0.000001639 0.000000122 3 9 0.000001722 0.000002694 0.000000322 4 8 0.000000648 -0.000000076 0.000000568 5 7 -0.000000680 0.000001734 0.000000406 6 7 -0.000001738 0.000000134 0.000000068 7 7 -0.000002033 0.000001407 0.000000840 8 7 -0.000000154 -0.000001012 -0.000000071 9 7 0.000000871 0.000001511 -0.000000193 10 6 -0.000003689 0.000003308 0.000003011 11 6 -0.000003337 0.000001226 0.000002118 12 6 -0.000002649 -0.000001879 0.000000190 13 6 -0.000000464 0.000001906 -0.000000981 14 6 0.000000668 -0.000001756 -0.000000644 15 6 0.000002605 -0.000000208 -0.000000340 16 6 0.000000812 -0.000001502 -0.000000990 17 6 0.000000101 -0.000002667 -0.000001131 18 6 0.000000734 -0.000001601 -0.000000434 19 6 0.000002052 0.000000297 0.000000870 20 6 0.000001154 -0.000001072 -0.000000529 21 6 0.000000325 -0.000001319 -0.000001498 22 6 0.000001297 -0.000001269 -0.000000705 23 6 0.000000188 0.000000632 -0.000000642 24 6 0.000001540 0.000000538 0.000000920 25 6 -0.000000099 0.000000691 -0.000000021 26 6 -0.000000861 0.000000455 0.000000432 27 6 0.000001132 0.000001537 -0.000000231 28 6 -0.000000756 0.000001840 0.000002132 29 6 0.000000517 0.000001141 -0.000000203 30 6 -0.000000163 -0.000000043 0.000000010 31 6 -0.000000983 -0.000000446 0.000001265 32 1 -0.000002758 0.000003035 0.000001750 33 1 -0.000002473 0.000000604 0.000000805 34 1 0.000000508 0.000000587 0.000000232 35 1 -0.000000084 -0.000001326 -0.000001002 36 1 0.000000159 -0.000003144 -0.000001349 37 1 -0.000000344 -0.000002150 -0.000000936 38 1 0.000000241 -0.000001288 -0.000000605 39 1 0.000001640 0.000001629 0.000000276 40 1 0.000001384 0.000000654 -0.000000276 41 1 0.000000783 0.000002141 0.000000321 42 1 -0.000000041 0.000001461 0.000000644 43 1 -0.000000781 -0.000000491 -0.000000054 44 1 -0.000001973 -0.000000407 -0.000000585 45 1 -0.000001105 -0.000000378 0.000000333 46 1 0.000001998 -0.000000205 -0.000000779 47 1 0.000001864 -0.000001762 -0.000001245 48 1 0.000001916 -0.000000522 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002204 RMS 0.000000372 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= -1.66D-10 DEPred=-2.31D-10 R= 7.15D-01 Trust test= 7.15D-01 RLast= 1.55D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00224 0.00298 0.00366 0.00733 Eigenvalues --- 0.00963 0.01107 0.01166 0.01305 0.01641 Eigenvalues --- 0.01767 0.01795 0.01867 0.02085 0.02100 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02201 Eigenvalues --- 0.02209 0.02213 0.02215 0.02223 0.02233 Eigenvalues --- 0.02243 0.02261 0.02267 0.02277 0.02397 Eigenvalues --- 0.02412 0.02492 0.02678 0.03561 0.04458 Eigenvalues --- 0.04822 0.04913 0.05111 0.05525 0.05584 Eigenvalues --- 0.05666 0.05919 0.06698 0.06819 0.07303 Eigenvalues --- 0.07626 0.08507 0.08577 0.09503 0.12801 Eigenvalues --- 0.15167 0.15602 0.15746 0.15968 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16026 0.16098 0.16186 0.16935 0.17411 Eigenvalues --- 0.18929 0.20139 0.20728 0.22010 0.22337 Eigenvalues --- 0.22669 0.22897 0.23328 0.23545 0.24057 Eigenvalues --- 0.24430 0.24604 0.24843 0.24845 0.24997 Eigenvalues --- 0.25059 0.25241 0.25589 0.25942 0.26559 Eigenvalues --- 0.28590 0.29333 0.29961 0.30620 0.31352 Eigenvalues --- 0.33115 0.33568 0.34473 0.34586 0.34611 Eigenvalues --- 0.34662 0.34787 0.34975 0.35297 0.35384 Eigenvalues --- 0.35493 0.35495 0.35547 0.35579 0.35602 Eigenvalues --- 0.35640 0.35794 0.36104 0.36317 0.37097 Eigenvalues --- 0.39381 0.39822 0.40752 0.41971 0.42532 Eigenvalues --- 0.43026 0.43510 0.45801 0.45985 0.46596 Eigenvalues --- 0.46799 0.46979 0.47314 0.47640 0.47716 Eigenvalues --- 0.48098 0.49624 0.50397 0.51642 0.52455 Eigenvalues --- 0.53559 0.53844 0.54875 0.56149 0.60244 Eigenvalues --- 0.64974 0.68493 1.30492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.02211190D-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= 1.36670156D-03 Quartic linear search produced a step of -0.23232. Iteration 1 RMS(Cart)= 0.00001820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53980 0.00000 0.00000 0.00000 0.00000 2.53980 R5 2.65613 0.00000 0.00000 0.00000 0.00000 2.65613 R6 1.84167 0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 -0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64389 R40 2.62098 0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 -0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61988 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61683 0.00000 -0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 -0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 -0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 -0.00000 0.00000 0.00000 2.00618 A10 2.12426 0.00000 -0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 -0.00000 0.00000 -0.00000 1.93283 A19 1.91819 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.631061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962956 7.948334 6.665652 2 9 0 -2.010531 10.803479 2.889460 3 9 0 2.351597 9.527655 -0.056461 4 8 0 1.107011 8.410746 4.443514 5 7 0 1.133739 11.171709 5.057073 6 7 0 2.183328 10.902725 5.859236 7 7 0 2.699732 12.558028 4.411447 8 7 0 -0.483229 7.355954 6.490837 9 7 0 3.712831 4.223731 12.038448 10 6 0 3.095126 11.758174 5.437195 11 6 0 1.460154 12.154690 4.198905 12 6 0 -0.086828 10.393305 5.138230 13 6 0 -0.044893 9.172981 4.183265 14 6 0 -1.330323 8.308386 4.366553 15 6 0 -1.303915 7.079802 3.447391 16 6 0 -1.463448 7.861274 5.799184 17 6 0 -2.194607 7.256437 8.036318 18 6 0 -0.876036 7.013185 7.769887 19 6 0 2.938071 4.697174 11.319811 20 6 0 0.107407 6.424089 8.696801 21 6 0 -0.143028 6.371315 10.074295 22 6 0 0.779576 5.802846 10.938212 23 6 0 1.975697 5.284867 10.427231 24 6 0 2.242311 5.339605 9.054877 25 6 0 1.310054 5.907167 8.199047 26 6 0 0.061696 9.664241 2.744583 27 6 0 1.175946 9.352373 1.966558 28 6 0 1.266829 9.841263 0.672430 29 6 0 0.287975 10.639850 0.103563 30 6 0 -0.828558 10.956990 0.870739 31 6 0 -0.919290 10.467345 2.162869 32 1 0 4.075988 11.811350 5.887866 33 1 0 0.771386 12.538905 3.458871 34 1 0 0.972245 7.973972 5.304240 35 1 0 -2.195424 8.928843 4.119148 36 1 0 -2.751086 7.052165 8.938959 37 1 0 -1.057105 6.791728 10.479510 38 1 0 0.584335 5.765132 12.003829 39 1 0 3.171215 4.936843 8.667216 40 1 0 1.505650 5.947013 7.133780 41 1 0 1.965953 8.735309 2.374565 42 1 0 0.401519 11.001121 -0.911382 43 1 0 -1.627582 11.577885 0.483158 44 1 0 -0.935386 11.038202 4.904213 45 1 0 -0.170935 10.053456 6.171988 46 1 0 -0.416176 6.479063 3.655979 47 1 0 -2.191949 6.465890 3.611659 48 1 0 -1.283445 7.386412 2.399214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828933 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660081 4.226030 4.800652 0.000000 5 N 5.455327 3.836740 5.507660 2.828443 0.000000 6 N 5.988570 5.139832 6.075739 3.061484 1.348130 7 N 7.641777 5.251806 5.409858 4.442718 2.188846 8 N 2.555488 5.214211 7.457858 2.798746 4.385232 9 N 9.343753 12.639380 13.276724 9.055628 10.181636 10 C 7.261153 5.785338 5.975643 4.018119 2.082180 11 C 6.583478 3.947920 5.079776 3.768509 1.345084 12 C 4.072225 2.987614 5.803454 2.416283 1.449926 13 C 4.022076 2.862899 4.883056 1.405566 2.479442 14 C 2.842708 2.978250 5.882704 2.440696 3.840188 15 C 3.723435 3.830974 5.624210 2.928521 5.027618 16 C 1.734033 4.174010 7.184704 2.957536 4.272598 17 C 1.716917 6.253442 9.556123 5.014115 5.939962 18 C 2.539502 6.282673 8.831302 4.117087 5.356480 19 C 8.188611 11.525903 12.373240 8.026633 9.186790 20 C 3.984472 7.575614 9.554481 4.799631 6.069669 21 C 4.696576 8.646011 10.900361 6.117808 7.060201 22 C 6.071609 9.877927 11.714448 7.006387 7.971068 23 C 6.755281 10.156923 11.315934 6.806658 8.012640 24 C 6.293541 9.271081 10.028369 5.655570 7.157151 25 C 4.977577 7.949331 9.074478 4.518092 6.133391 26 C 5.240958 2.369172 3.620518 2.355908 2.961309 27 C 6.417423 3.620924 2.346378 2.650797 3.586509 28 C 7.575815 4.072121 1.344007 4.036459 4.583983 29 C 7.802168 3.615401 2.349706 4.947211 5.053261 30 C 6.869402 2.344325 3.607782 4.795260 4.628402 31 C 5.549509 1.353413 4.062899 3.679245 3.617662 32 H 8.066881 6.859443 6.597258 4.739735 3.123489 33 H 6.730683 3.327911 4.891037 4.257214 2.134192 34 H 4.164122 4.768042 5.749231 0.974567 3.211339 35 H 2.834641 2.249572 6.202393 3.358529 4.122314 36 H 2.452739 7.156620 10.634049 6.077802 6.865242 37 H 4.417637 8.637825 11.406631 6.613460 7.306631 38 H 6.770950 10.732660 12.756582 8.026881 8.819883 39 H 7.120631 9.728842 9.891910 5.845391 7.487189 40 H 4.918624 7.345955 8.076893 3.669663 5.634580 41 H 6.582318 4.511637 2.585812 2.263554 3.718128 42 H 8.834628 4.505935 2.589362 5.990215 6.015622 43 H 7.292469 2.556686 4.508713 5.761353 5.358225 44 H 4.094019 2.295705 6.139568 3.359636 2.079055 45 H 3.531377 3.836879 6.740417 2.705414 2.048341 46 H 4.207490 4.672268 5.544069 2.582965 5.136753 47 H 3.481231 4.401041 6.593431 3.918876 5.940889 48 H 4.619417 3.527796 4.881475 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258937 0.000000 8 N 4.482079 6.443344 0.000000 9 N 9.226646 11.342752 7.628481 0.000000 10 C 1.319579 1.359508 5.770124 10.036231 0.000000 11 C 2.201612 1.320761 5.661940 11.376866 2.088952 12 C 2.435768 3.602660 3.348460 10.005702 3.475209 13 C 3.281138 4.363896 2.969615 10.015960 4.256206 14 C 4.615674 5.856861 2.477353 10.048671 5.712435 15 C 5.708993 6.853434 3.164229 10.350417 6.722949 16 C 4.749001 6.427860 1.301754 8.885607 6.008117 17 C 6.099297 8.074721 2.308079 7.753204 7.416358 18 C 5.304603 7.403413 1.381216 6.859983 6.612602 19 C 8.300384 10.467823 6.487942 1.157947 9.191711 20 C 5.693804 7.918941 2.466475 5.385839 6.928489 21 C 6.611530 8.855764 3.731812 4.830907 7.810672 22 C 7.333164 9.587396 4.877086 3.508290 8.431423 23 C 7.243619 9.466402 5.082412 2.596086 8.249684 24 C 6.415911 8.595133 4.250710 3.508461 7.417071 25 C 5.585062 7.778886 2.869290 4.832007 6.711824 26 C 3.966892 4.255782 4.433909 11.371273 4.564692 27 C 4.309449 4.309946 5.216095 11.583683 4.638583 28 C 5.373047 4.838830 6.564551 12.912241 5.451624 29 C 6.065413 5.296588 7.223295 13.976326 6.130120 30 C 5.827478 5.248692 6.683728 13.808646 6.073691 31 C 4.845506 4.745986 5.348104 12.568466 5.338819 32 H 2.099662 2.152074 6.403170 9.774124 1.080750 33 H 3.229925 2.150881 6.134318 12.304607 3.150092 34 H 3.217505 4.979444 1.976959 8.180750 4.341024 35 H 5.108579 6.100735 3.321220 10.943531 6.142660 36 H 6.975668 8.973534 3.350934 7.706432 8.281731 37 H 6.981951 9.175262 4.069053 5.637125 8.205580 38 H 8.167476 10.404932 5.836393 3.487779 9.238035 39 H 6.667265 8.741644 4.893229 3.488134 7.547807 40 H 5.161666 7.248618 2.520740 5.647753 6.258948 41 H 4.109486 4.393234 4.984457 10.807245 4.448870 42 H 7.001842 6.003187 8.298366 14.986524 6.937801 43 H 6.624280 5.926026 7.431450 14.701303 6.846821 44 H 3.264475 3.970740 4.034944 10.905972 4.128857 45 H 2.522226 4.196799 2.734174 9.136995 3.756746 46 H 5.583954 6.872658 2.968139 9.612544 6.585665 47 H 6.624210 7.853812 3.464333 10.531119 7.700261 48 H 6.029488 6.830842 4.169251 11.308411 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340060 1.550132 0.000000 14 C 4.754884 2.547284 1.559951 0.000000 15 C 5.827464 3.914018 2.551086 1.534592 0.000000 16 C 5.435233 2.956877 2.518743 1.506673 2.483360 17 C 7.216364 4.762520 4.810450 3.914175 4.677903 18 C 6.681674 4.355879 4.268416 3.669688 4.344132 19 C 10.416625 8.933525 8.936509 8.922322 9.254531 20 C 7.409506 5.334401 5.286928 4.936466 5.475225 21 C 8.398680 6.367441 6.524048 6.143308 6.765018 22 C 9.285870 7.447334 7.593871 7.342760 7.879337 23 C 9.287212 7.636995 7.628062 7.536794 7.918068 24 C 8.404619 6.804771 6.607471 6.599830 6.859147 25 C 7.419919 5.607612 5.350507 5.236932 5.548525 26 C 3.205164 2.506619 1.523976 2.531175 3.006353 27 C 3.594041 3.568983 2.537009 3.623708 3.675208 28 C 4.222007 4.698990 3.806991 4.768800 4.683461 29 C 4.521125 5.054614 4.348157 5.121298 5.137046 30 C 4.213001 4.367995 3.843130 4.414475 4.679497 31 C 3.557293 3.090509 2.553811 3.112278 3.643266 32 H 3.132580 4.461148 5.181536 6.619165 7.568805 33 H 1.081515 2.856637 3.538433 4.810235 5.840275 34 H 4.351807 2.646199 1.931004 2.508567 3.070558 35 H 4.876033 2.762128 2.165293 1.092966 2.159861 36 H 8.138698 5.719006 5.868386 4.950106 5.679118 37 H 8.633884 6.514758 6.807175 6.304216 7.042342 38 H 10.124739 8.307039 8.553980 8.274179 8.860387 39 H 8.659726 7.269221 6.956582 7.080032 7.201779 40 H 6.866646 5.127156 4.638598 4.612632 4.771407 41 H 3.908480 3.821087 2.739791 3.875012 3.818861 42 H 5.344761 6.099650 5.431097 6.173062 6.106075 43 H 4.865552 5.044486 4.688204 5.085149 5.396683 44 H 2.735438 1.091195 2.189017 2.810151 4.234037 45 H 3.311902 1.091434 2.178565 2.765691 4.189235 46 H 6.002343 4.198431 2.770031 2.164948 1.092005 47 H 6.785659 4.710259 3.502131 2.169575 1.092006 48 H 5.788152 4.239754 2.812237 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608747 5.702041 0.000000 20 C 3.595730 2.535412 1.474233 4.227892 0.000000 21 C 4.715938 3.024197 2.501918 3.721187 1.401069 22 C 5.973098 4.402237 3.774157 2.455041 2.421091 23 C 6.315411 5.195670 4.263912 1.438139 2.789753 24 C 5.539947 4.939428 3.765124 2.454939 2.421185 25 C 4.155742 3.758944 2.487256 3.722054 1.400474 26 C 3.861002 6.236256 5.758569 10.318906 6.777136 27 C 4.886593 7.252279 6.584911 10.595248 7.417060 28 C 6.136642 8.537548 7.934973 11.942421 8.798402 29 C 6.574805 8.974369 8.560382 12.966981 9.573347 30 C 5.854580 8.179591 7.946955 12.749741 9.092330 31 C 4.506717 6.814233 6.585723 11.490156 7.752051 32 H 6.804140 8.042602 7.147512 9.022881 7.256882 33 H 5.687862 7.593063 7.199475 11.312897 8.078846 34 H 2.488026 4.243591 3.227797 7.126638 3.828780 35 H 2.120852 4.259245 4.328791 9.803537 5.703660 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818142 2.734786 2.724681 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673666 3.405601 39 H 6.185306 5.879677 4.636446 2.673585 3.405832 40 H 3.776386 4.027539 2.685849 4.597475 2.150748 41 H 4.924708 7.180026 6.336570 9.862503 6.983309 42 H 7.639924 10.041109 9.638476 13.991995 10.646732 43 H 6.488472 8.720474 8.631207 13.624331 9.850672 44 H 3.342557 5.069267 4.941292 9.816934 6.063100 45 H 2.572010 3.923556 3.506236 8.053306 4.429950 46 H 2.756921 4.791085 4.173846 8.553386 5.068239 47 H 2.695009 4.494728 4.395682 9.426615 5.580991 48 H 3.437687 5.711747 5.399020 10.228893 6.520747 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417321 2.792010 2.407310 1.386966 0.000000 26 C 8.038032 9.086324 9.047950 7.954707 6.739820 27 C 8.738523 9.656439 9.421634 8.214846 7.122593 28 C 10.120440 11.042306 10.789782 9.564618 8.492876 29 C 10.854568 11.875517 11.751696 10.584802 9.432909 30 C 10.305524 11.423893 11.461386 10.390639 9.153058 31 C 8.942635 10.082180 10.175398 9.153645 7.886738 32 H 8.057311 8.513193 8.222654 7.434771 6.917465 33 H 9.090608 10.065541 10.130621 9.236278 8.169417 34 H 5.154200 6.040907 5.872243 4.756073 3.572912 35 H 6.798313 8.069828 8.394565 7.545697 6.169641 36 H 2.924810 4.245397 5.261252 5.280181 4.283847 37 H 1.084657 2.135812 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155931 1.084140 2.150496 40 H 3.397764 3.875780 3.392079 2.145280 1.083807 41 H 8.325991 9.129233 8.760769 7.498916 6.507932 42 H 11.933849 12.945188 12.795223 11.608945 10.477295 43 H 11.013727 12.184156 12.307326 11.285680 10.016071 44 H 7.009808 8.170630 8.489935 7.733031 6.498111 45 H 5.365346 6.456628 6.741999 6.029527 4.847061 46 H 6.425029 7.410669 7.279905 6.124869 4.893506 47 H 6.780316 7.933976 8.075649 7.110542 5.798304 48 H 7.825462 8.926267 8.915580 7.805013 6.523225 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386378 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718916 2.393321 1.384768 32 H 5.532165 5.462002 6.242867 7.012818 7.067961 33 H 3.045909 3.541843 3.909858 3.885638 3.429388 34 H 3.199680 3.616849 5.002721 5.884060 5.638903 35 H 2.743142 4.022331 4.969866 5.021925 4.066185 36 H 7.287316 8.326277 9.605114 10.008575 9.167330 37 H 8.326592 9.165902 10.529917 11.147984 10.475215 38 H 10.060310 10.675443 12.061560 12.863398 12.365166 39 H 8.191153 8.269027 9.570613 10.685200 10.631341 40 H 5.930248 6.197206 7.547932 8.539871 8.353089 41 H 2.150819 1.082289 2.146899 3.405926 3.873842 42 H 3.907532 3.405973 2.145341 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746989 3.991185 4.918374 4.970064 4.035706 45 H 3.457270 4.471157 5.688351 6.113938 5.417757 46 H 3.347291 3.693900 4.799840 5.516125 5.289561 47 H 4.007516 4.730841 5.656444 5.989883 5.435205 48 H 2.667806 3.178175 3.938525 4.280681 3.910523 31 32 33 34 35 31 C 0.000000 32 H 6.374540 0.000000 33 H 2.971425 4.165303 0.000000 34 H 4.434302 4.969840 4.927915 0.000000 35 H 2.796879 7.125153 4.719160 3.514306 0.000000 36 H 7.806044 8.863856 8.517246 5.284326 5.202044 37 H 9.093716 8.522232 9.255420 5.683254 6.805677 38 H 11.009822 9.281885 10.905746 7.064980 8.938921 39 H 9.467060 7.470091 9.522468 5.036788 8.088374 40 H 7.143088 6.522990 7.582688 2.782140 5.628256 41 H 3.371853 5.124213 4.131592 3.185920 4.516424 42 H 3.388284 7.770969 4.647654 6.937097 6.028655 43 H 2.134573 7.861048 3.941252 6.556685 4.534345 44 H 2.800198 5.165191 2.693362 3.631609 2.579421 45 H 4.099315 4.605135 3.798215 2.526678 3.094748 46 H 4.288227 7.320802 6.178255 2.622828 3.062951 47 H 4.441880 8.546467 6.759157 3.892463 2.514696 48 H 3.111369 7.776522 5.647423 3.724586 2.483742 36 37 38 39 40 36 H 0.000000 37 H 2.304495 0.000000 38 H 4.709025 2.464096 0.000000 39 H 6.294607 4.960211 4.302440 0.000000 40 H 4.753928 4.298274 4.959765 2.479108 0.000000 41 H 8.256797 8.866032 10.171211 7.448386 5.535035 42 H 11.070790 12.231067 13.937420 11.670314 9.564923 43 H 9.656343 11.097738 13.092231 11.580617 9.260380 44 H 5.955201 7.009371 8.973258 8.261413 6.070406 45 H 4.829187 5.475300 7.278084 6.601201 4.538596 46 H 5.804319 6.860693 8.437850 6.352977 4.008939 47 H 5.388550 6.968602 8.867205 7.527295 5.132914 48 H 6.710734 8.105311 9.917952 8.070455 5.680409 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485555 5.967398 4.507341 0.000000 45 H 4.552387 7.169373 6.067001 1.778023 0.000000 46 H 3.522387 6.479076 6.126359 4.755356 4.377982 47 H 4.895796 6.910304 6.019844 4.914843 4.848754 48 H 3.518341 5.183172 4.621487 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869313426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000019 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2202 1116. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000322 -0.000002824 -0.000001219 2 9 -0.000001007 -0.000001192 -0.000000377 3 9 0.000001192 0.000002781 0.000000712 4 8 0.000000727 0.000000742 0.000000308 5 7 -0.000001863 0.000000707 0.000000258 6 7 -0.000002032 0.000001680 0.000001280 7 7 -0.000002726 0.000001762 0.000002007 8 7 0.000000200 -0.000000878 -0.000000615 9 7 0.000000954 0.000001391 -0.000000176 10 6 -0.000002233 0.000002388 0.000001302 11 6 -0.000002867 0.000001269 0.000001739 12 6 -0.000001655 -0.000001156 0.000000176 13 6 -0.000000670 0.000000854 -0.000000220 14 6 0.000000757 -0.000001339 -0.000000445 15 6 0.000001886 -0.000000735 -0.000000542 16 6 0.000000562 -0.000001774 -0.000000638 17 6 -0.000000071 -0.000002684 -0.000001069 18 6 0.000000608 -0.000001348 -0.000000720 19 6 0.000001715 0.000000593 0.000000583 20 6 0.000000849 -0.000000976 -0.000000554 21 6 0.000000306 -0.000001477 -0.000000837 22 6 0.000000523 -0.000000923 -0.000000733 23 6 0.000000733 0.000000296 -0.000000399 24 6 0.000001248 0.000000827 0.000000264 25 6 0.000000885 0.000000357 -0.000000167 26 6 0.000000051 0.000000364 0.000000220 27 6 0.000000799 0.000001338 0.000000304 28 6 -0.000000110 0.000001877 0.000001113 29 6 0.000000337 0.000001197 0.000000172 30 6 -0.000000337 -0.000000036 0.000000144 31 6 -0.000000646 -0.000000203 0.000000169 32 1 -0.000002752 0.000002938 0.000001873 33 1 -0.000002478 0.000000739 0.000000856 34 1 0.000000561 0.000000480 0.000000171 35 1 0.000000025 -0.000001715 -0.000000678 36 1 0.000000070 -0.000003222 -0.000001320 37 1 -0.000000340 -0.000002200 -0.000000834 38 1 0.000000092 -0.000001296 -0.000000524 39 1 0.000001813 0.000001619 0.000000174 40 1 0.000001521 0.000000649 -0.000000243 41 1 0.000000827 0.000002036 0.000000553 42 1 0.000000030 0.000001418 0.000000654 43 1 -0.000000849 -0.000000500 -0.000000005 44 1 -0.000001849 -0.000000748 -0.000000138 45 1 -0.000001316 -0.000000488 0.000000294 46 1 0.000002138 -0.000000166 -0.000000767 47 1 0.000002138 -0.000001731 -0.000001302 48 1 0.000001931 -0.000000693 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003222 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000580 RMS 0.000000141 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.64D-11 DEPred=-7.63D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.68D-05 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00133 0.00179 0.00315 0.00363 0.00753 Eigenvalues --- 0.00949 0.01024 0.01216 0.01448 0.01647 Eigenvalues --- 0.01748 0.01795 0.01884 0.02096 0.02100 Eigenvalues --- 0.02150 0.02157 0.02183 0.02186 0.02202 Eigenvalues --- 0.02207 0.02213 0.02223 0.02231 0.02234 Eigenvalues --- 0.02243 0.02265 0.02272 0.02292 0.02380 Eigenvalues --- 0.02424 0.02492 0.02734 0.03604 0.04459 Eigenvalues --- 0.04842 0.05092 0.05123 0.05385 0.05608 Eigenvalues --- 0.05662 0.05963 0.06822 0.06921 0.07563 Eigenvalues --- 0.07782 0.08533 0.08637 0.09468 0.12779 Eigenvalues --- 0.15343 0.15620 0.15814 0.15970 0.15997 Eigenvalues --- 0.16000 0.16000 0.16003 0.16007 0.16009 Eigenvalues --- 0.16028 0.16081 0.16228 0.16930 0.17800 Eigenvalues --- 0.18658 0.20079 0.21262 0.22007 0.22318 Eigenvalues --- 0.22607 0.22932 0.23411 0.23577 0.24103 Eigenvalues --- 0.24494 0.24625 0.24843 0.24889 0.24991 Eigenvalues --- 0.25064 0.25282 0.25764 0.25953 0.26645 Eigenvalues --- 0.28201 0.29215 0.30184 0.30632 0.31015 Eigenvalues --- 0.33125 0.33909 0.34370 0.34587 0.34617 Eigenvalues --- 0.34683 0.34866 0.34981 0.35367 0.35433 Eigenvalues --- 0.35494 0.35510 0.35547 0.35589 0.35599 Eigenvalues --- 0.35660 0.35805 0.36097 0.36188 0.37789 Eigenvalues --- 0.39492 0.39753 0.40216 0.41990 0.42540 Eigenvalues --- 0.43062 0.43898 0.45810 0.46163 0.46523 Eigenvalues --- 0.46981 0.47218 0.47425 0.47464 0.47642 Eigenvalues --- 0.48106 0.49842 0.50115 0.51051 0.52902 Eigenvalues --- 0.53257 0.53795 0.54241 0.56132 0.60236 Eigenvalues --- 0.65448 0.69339 1.30660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.22804692D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32993898D-03 Quartic linear search produced a step of -0.07639. Iteration 1 RMS(Cart)= 0.00010567 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 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53980 0.00000 -0.00000 0.00000 0.00000 2.53981 R5 2.65613 0.00000 -0.00000 0.00000 -0.00000 2.65613 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54759 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 -0.00000 0.00001 0.00001 2.73997 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 -0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00001 -0.00001 2.87989 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06413 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 -0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 -0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 -0.00000 0.00000 0.00000 2.61684 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 0.00000 0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 -0.00000 0.00000 0.00000 2.25536 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 -0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 -0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00001 -0.00001 2.14317 A14 2.21346 -0.00000 -0.00000 0.00001 0.00001 2.21347 A15 1.94484 -0.00000 0.00000 -0.00001 -0.00001 1.94483 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00001 -0.00001 1.85985 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 -0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 -0.00000 0.00001 0.00001 1.90417 A21 1.91243 -0.00000 -0.00000 0.00000 0.00000 1.91243 A22 1.93156 -0.00000 0.00000 -0.00001 -0.00001 1.93155 A23 1.86741 0.00000 -0.00000 0.00000 0.00000 1.86742 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00001 -0.00000 1.90677 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92730 0.00000 -0.00000 0.00000 0.00000 1.92731 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 -0.00000 0.00001 0.00001 1.91772 A34 1.92409 0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 0.00000 -0.00001 -0.00001 1.92875 A36 1.89979 -0.00000 -0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 0.00000 0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00001 -0.00001 2.13723 A41 2.15781 0.00000 -0.00000 0.00001 0.00001 2.15782 A42 1.92598 -0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10937 0.00000 -0.00000 -0.00001 -0.00001 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24759 A45 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 -0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A51 2.10520 -0.00000 -0.00000 0.00000 0.00000 2.10521 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 -0.00000 0.00000 0.00000 2.08632 A55 2.10268 0.00000 -0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 -0.00000 0.00000 0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 -0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10283 A63 2.10475 -0.00000 -0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 0.00000 -0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 -0.00000 -0.00000 0.00000 0.00000 2.10663 A67 2.12952 0.00000 0.00000 -0.00000 -0.00000 2.12951 A68 2.04664 -0.00000 -0.00000 0.00000 0.00000 2.04664 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09496 0.00000 -0.00000 0.00000 0.00000 2.09496 A71 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 0.00000 -0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 -0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 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0.00003 0.00003 3.08488 D10 -0.00736 0.00000 0.00000 0.00001 0.00001 -0.00736 D11 -3.14011 -0.00000 0.00000 -0.00001 -0.00001 -3.14012 D12 -3.07935 0.00000 0.00000 -0.00003 -0.00003 -3.07938 D13 0.07109 -0.00000 0.00000 -0.00004 -0.00004 0.07104 D14 -1.57113 -0.00000 0.00000 -0.00004 -0.00004 -1.57117 D15 2.57388 0.00000 -0.00000 -0.00003 -0.00003 2.57384 D16 0.52131 0.00000 0.00000 -0.00004 -0.00004 0.52127 D17 1.49398 -0.00000 -0.00000 0.00000 0.00000 1.49398 D18 -0.64420 0.00000 -0.00000 0.00000 0.00000 -0.64419 D19 -2.69677 0.00000 -0.00000 -0.00000 -0.00000 -2.69677 D20 -0.00317 0.00000 0.00000 -0.00001 -0.00001 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00104 -0.00000 -0.00000 0.00001 0.00001 -0.00103 D23 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00498 -0.00000 0.00000 -0.00001 -0.00001 0.00497 D25 3.13728 0.00000 0.00000 0.00001 0.00001 3.13729 D26 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12763 0.00000 0.00000 0.00002 0.00002 -3.12761 D28 0.01259 0.00000 -0.00000 -0.00000 -0.00000 0.01259 D29 3.14125 -0.00000 -0.00000 0.00000 0.00000 3.14125 D30 0.94912 -0.00000 0.00000 -0.00002 -0.00002 0.94910 D31 3.07602 -0.00000 0.00000 -0.00002 -0.00002 3.07600 D32 -1.09153 0.00000 0.00000 -0.00002 -0.00002 -1.09156 D33 3.06957 -0.00000 0.00000 -0.00002 -0.00002 3.06955 D34 -1.08672 -0.00000 0.00000 -0.00003 -0.00003 -1.08674 D35 1.02892 -0.00000 0.00000 -0.00003 -0.00003 1.02889 D36 -1.10848 0.00000 -0.00000 -0.00001 -0.00001 -1.10849 D37 1.01842 0.00000 0.00000 -0.00001 -0.00001 1.01840 D38 3.13405 0.00000 0.00000 -0.00001 -0.00001 3.13404 D39 -1.01037 0.00000 -0.00000 -0.00001 -0.00001 -1.01038 D40 1.11268 -0.00000 -0.00000 -0.00000 -0.00000 1.11268 D41 -3.10571 0.00000 -0.00000 -0.00000 -0.00000 -3.10571 D42 -3.12585 0.00000 -0.00000 -0.00001 -0.00001 -3.12586 D43 -1.00279 -0.00000 -0.00000 -0.00000 -0.00000 -1.00280 D44 1.06200 0.00000 -0.00000 -0.00000 -0.00000 1.06200 D45 1.05290 0.00000 -0.00000 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0.00108 0.00000 -0.00000 -0.00000 -0.00000 0.00108 D83 0.00787 -0.00000 0.00000 -0.00000 -0.00000 0.00786 D84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14155 D85 0.00694 0.00000 -0.00000 0.00000 0.00000 0.00694 D86 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D87 -3.11661 -0.00000 -0.00000 -0.00001 -0.00001 -3.11661 D88 0.01580 -0.00000 0.00000 -0.00001 -0.00001 0.01579 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D92 -3.13156 -0.00000 -0.00000 -0.00000 -0.00000 -3.13156 D93 3.14118 -0.00000 -0.00000 0.00000 0.00000 3.14118 D94 0.00314 -0.00000 -0.00000 0.00000 0.00000 0.00314 D95 -0.00425 -0.00000 -0.00000 0.00000 0.00000 -0.00425 D96 3.14089 -0.00000 -0.00000 0.00000 0.00000 3.14089 D97 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D99 3.13783 0.00000 -0.00000 0.00000 0.00000 3.13784 D100 0.00420 -0.00000 0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 0.00000 0.00000 -3.11103 D102 0.02611 -0.00000 -0.00000 0.00000 0.00000 0.02612 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00055 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 -0.00000 0.00001 0.00001 -0.00163 D109 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13628 D113 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00122 D116 3.13979 0.00000 -0.00000 0.00000 0.00000 3.13980 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000652 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-8.868238D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962982 7.948264 6.665625 2 9 0 -2.010526 10.803504 2.889502 3 9 0 2.351534 9.527654 -0.056507 4 8 0 1.106990 8.410703 4.443478 5 7 0 1.133810 11.171648 5.057059 6 7 0 2.183371 10.902643 5.859246 7 7 0 2.699848 12.557926 4.411456 8 7 0 -0.483231 7.355981 6.490846 9 7 0 3.712859 4.223857 12.038497 10 6 0 3.095197 11.758071 5.437222 11 6 0 1.460263 12.154617 4.198893 12 6 0 -0.086791 10.393291 5.138219 13 6 0 -0.044898 9.172969 4.183250 14 6 0 -1.330343 8.308397 4.366552 15 6 0 -1.303973 7.079825 3.447377 16 6 0 -1.463455 7.861276 5.799181 17 6 0 -2.194633 7.256374 8.036292 18 6 0 -0.876047 7.013175 7.769884 19 6 0 2.938093 4.697272 11.319848 20 6 0 0.107403 6.424104 8.696807 21 6 0 -0.143110 6.371184 10.074282 22 6 0 0.779503 5.802740 10.938208 23 6 0 1.975710 5.284935 10.427257 24 6 0 2.242401 5.339817 9.054925 25 6 0 1.310133 5.907351 8.199085 26 6 0 0.061677 9.664237 2.744573 27 6 0 1.175912 9.352364 1.966528 28 6 0 1.266780 9.841267 0.672404 29 6 0 0.287926 10.639870 0.103561 30 6 0 -0.828589 10.957019 0.870758 31 6 0 -0.919306 10.467362 2.162886 32 1 0 4.076051 11.811226 5.887911 33 1 0 0.771518 12.538833 3.458838 34 1 0 0.972239 7.973959 5.304221 35 1 0 -2.195435 8.928874 4.119166 36 1 0 -2.751122 7.052079 8.938921 37 1 0 -1.057259 6.791457 10.479476 38 1 0 0.584199 5.764913 12.003808 39 1 0 3.171371 4.937188 8.667286 40 1 0 1.505791 5.947306 7.133835 41 1 0 1.965919 8.735285 2.374512 42 1 0 0.401457 11.001150 -0.911383 43 1 0 -1.627608 11.577929 0.483195 44 1 0 -0.935323 11.038222 4.904206 45 1 0 -0.170900 10.053445 6.171979 46 1 0 -0.416258 6.479050 3.655957 47 1 0 -2.192032 6.465945 3.611633 48 1 0 -1.283493 7.386453 2.399205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828941 0.000000 3 F 8.713531 5.416119 0.000000 4 O 4.660093 4.226020 4.800660 0.000000 5 N 5.455400 3.836754 5.507643 2.828430 0.000000 6 N 5.988619 5.139843 6.075773 3.061497 1.348128 7 N 7.641852 5.251853 5.409859 4.442711 2.188846 8 N 2.555487 5.214185 7.457875 2.798742 4.385189 9 N 9.343759 12.639344 13.276769 9.055636 10.181541 10 C 7.261208 5.785368 5.975689 4.018130 2.082176 11 C 6.583561 3.947961 5.079738 3.768490 1.345083 12 C 4.072296 2.987601 5.803443 2.416286 1.449929 13 C 4.022101 2.862887 4.883056 1.405566 2.479438 14 C 2.842700 2.978235 5.882709 2.440692 3.840189 15 C 3.723388 3.830956 5.624216 2.928514 5.027610 16 C 1.734034 4.173994 7.184709 2.957531 4.272598 17 C 1.716916 6.253437 9.556137 5.014131 5.940011 18 C 2.539503 6.282656 8.831324 4.117098 5.356476 19 C 8.188616 11.525868 12.373282 8.026642 9.186703 20 C 3.984473 7.575590 9.554510 4.799642 6.069634 21 C 4.696574 8.646026 10.900433 6.117871 7.060276 22 C 6.071608 9.877933 11.714522 7.006442 7.971111 23 C 6.755285 10.156891 11.315972 6.806667 8.012566 24 C 6.293550 9.271015 10.028365 5.655524 7.156966 25 C 4.977584 7.949262 9.074465 4.518034 6.133208 26 C 5.240971 2.369169 3.620518 2.355908 2.961307 27 C 6.417433 3.620922 2.346377 2.650803 3.586495 28 C 7.575820 4.072120 1.344007 4.036464 4.583971 29 C 7.802168 3.615401 2.349708 4.947214 5.053261 30 C 6.869404 2.344327 3.607782 4.795260 4.628410 31 C 5.549516 1.353412 4.062900 3.679242 3.617670 32 H 8.066927 6.859474 6.597330 4.739754 3.123486 33 H 6.730772 3.327954 4.890941 4.257172 2.134188 34 H 4.164138 4.768027 5.749246 0.974568 3.211294 35 H 2.834639 2.249556 6.202396 3.358526 4.122323 36 H 2.452735 7.156615 10.634063 6.077820 6.865304 37 H 4.417629 8.637879 11.406735 6.613563 7.306810 38 H 6.770946 10.732687 12.756681 8.026961 8.819988 39 H 7.120640 9.728746 9.891869 5.845299 7.486914 40 H 4.918636 7.345850 8.076831 3.669521 5.634281 41 H 6.582334 4.511636 2.585808 2.263566 3.718108 42 H 8.834625 4.505935 2.589364 5.990219 6.015622 43 H 7.292471 2.556693 4.508712 5.761354 5.358239 44 H 4.094122 2.295689 6.139538 3.359639 2.079057 45 H 3.531458 3.836856 6.740413 2.705424 2.048339 46 H 4.207433 4.672264 5.544101 2.582975 5.136757 47 H 3.481164 4.401004 6.593429 3.918877 5.940885 48 H 4.619378 3.527776 4.881463 3.307952 5.218738 6 7 8 9 10 6 N 0.000000 7 N 2.258939 0.000000 8 N 4.482020 6.443298 0.000000 9 N 9.226520 11.342603 7.628487 0.000000 10 C 1.319578 1.359509 5.770067 10.036071 0.000000 11 C 2.201612 1.320761 5.661902 11.376754 2.088951 12 C 2.435766 3.602664 3.348435 10.005653 3.475209 13 C 3.281147 4.363903 2.969609 10.015955 4.256219 14 C 4.615673 5.856872 2.477361 10.048686 5.712442 15 C 5.708994 6.853438 3.164266 10.350483 6.722958 16 C 4.748986 6.427861 1.301754 8.885613 6.008106 17 C 6.099322 8.074765 2.308078 7.753210 7.416383 18 C 5.304577 7.403399 1.381216 6.859987 6.612573 19 C 8.300266 10.467690 6.487947 1.157947 9.191565 20 C 5.693744 7.918887 2.466477 5.385842 6.928421 21 C 6.611593 8.855833 3.731825 4.830906 7.810730 22 C 7.333192 9.587426 4.877098 3.508289 8.431444 23 C 7.243514 9.466290 5.082416 2.596087 8.249557 24 C 6.415675 8.594892 4.250705 3.508463 7.416807 25 C 5.584831 7.778662 2.869280 4.832011 6.711577 26 C 3.966916 4.255805 4.433907 11.371275 4.564728 27 C 4.309478 4.309952 5.216105 11.583707 4.638621 28 C 5.373080 4.838846 6.564560 12.912268 5.451673 29 C 6.065449 5.296628 7.223297 13.976341 6.130178 30 C 5.827510 5.248744 6.683721 13.808643 6.073745 31 C 4.845529 4.746029 5.348093 12.568453 5.338861 32 H 2.099662 2.152072 6.403109 9.773935 1.080750 33 H 3.229924 2.150884 6.134283 12.304506 3.150092 34 H 3.217466 4.979399 1.976959 8.180754 4.340984 35 H 5.108580 6.100758 3.321220 10.943534 6.142672 36 H 6.975706 8.973592 3.350934 7.706443 8.281769 37 H 6.982125 9.175450 4.069075 5.637122 8.205759 38 H 8.167574 10.405038 5.836408 3.487775 9.238134 39 H 6.666925 8.741285 4.893216 3.488140 7.547421 40 H 5.161304 7.248270 2.520716 5.647756 6.258570 41 H 4.109513 4.393219 4.984478 10.807285 4.448899 42 H 7.001881 6.003230 8.298369 14.986544 6.937864 43 H 6.624312 5.926087 7.431442 14.701292 6.846877 44 H 3.264466 3.970739 4.034937 10.905929 4.128848 45 H 2.522208 4.196792 2.734143 9.136943 3.756729 46 H 5.583971 6.872672 2.968179 9.612621 6.585688 47 H 6.624214 7.853817 3.464395 10.531227 7.700271 48 H 6.029479 6.830833 4.169277 11.308470 6.893005 11 12 13 14 15 11 C 0.000000 12 C 2.525467 0.000000 13 C 3.340058 1.550132 0.000000 14 C 4.754893 2.547288 1.559952 0.000000 15 C 5.827460 3.914017 2.551083 1.534590 0.000000 16 C 5.435240 2.956886 2.518745 1.506672 2.483361 17 C 7.216418 4.762570 4.810471 3.914172 4.677883 18 C 6.681672 4.355888 4.268426 3.669694 4.344149 19 C 10.416525 8.933482 8.936506 8.922337 9.254593 20 C 7.409470 5.334389 5.286932 4.936475 5.475260 21 C 8.398756 6.367513 6.524102 6.143329 6.765031 22 C 9.285911 7.447381 7.593914 7.342780 7.879363 23 C 9.287128 7.636959 7.628060 7.536807 7.918123 24 C 8.404421 6.804655 6.607421 6.599834 6.859227 25 C 7.419731 5.607491 5.350449 5.236931 5.548602 26 C 3.205165 2.506612 1.523973 2.531173 3.006346 27 C 3.594014 3.568974 2.537009 3.623713 3.675210 28 C 4.221985 4.698978 3.806989 4.768802 4.683461 29 C 4.521126 5.054602 4.348153 5.121294 5.137038 30 C 4.213024 4.367983 3.843125 4.414468 4.679485 31 C 3.557317 3.090498 2.553804 3.112271 3.643253 32 H 3.132578 4.461148 5.181554 6.619173 7.568819 33 H 1.081515 2.856636 3.538411 4.810234 5.840253 34 H 4.351761 2.646180 1.931002 2.508577 3.070584 35 H 4.876054 2.762130 2.165294 1.092967 2.159858 36 H 8.138767 5.719063 5.868409 4.950101 5.679090 37 H 8.634068 6.514909 6.807271 6.304247 7.042332 38 H 10.124846 8.307131 8.554048 8.274204 8.860400 39 H 8.659429 7.269043 6.956494 7.080027 7.201878 40 H 6.866343 5.126947 4.638479 4.612620 4.771514 41 H 3.908438 3.821084 2.739797 3.875023 3.818871 42 H 5.344762 6.099637 5.431092 6.173058 6.106068 43 H 4.865587 5.044476 4.688200 5.085143 5.396671 44 H 2.735442 1.091194 2.189019 2.810171 4.234048 45 H 3.311901 1.091434 2.178568 2.765694 4.189238 46 H 6.002348 4.198444 2.770044 2.164950 1.092005 47 H 6.785656 4.710260 3.502129 2.169571 1.092007 48 H 5.788131 4.239736 2.812218 2.173161 1.092293 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224408 1.367036 0.000000 19 C 7.737074 6.608753 5.702045 0.000000 20 C 3.595733 2.535413 1.474234 4.227896 0.000000 21 C 4.715949 3.024187 2.501919 3.721187 1.401069 22 C 5.973108 4.402232 3.774159 2.455040 2.421092 23 C 6.315416 5.195676 4.263915 1.438140 2.789756 24 C 5.539946 4.939441 3.765127 2.454939 2.421187 25 C 4.155738 3.758956 2.487257 3.722056 1.400472 26 C 3.861001 6.236267 5.758577 10.318908 6.777141 27 C 4.886597 7.252295 6.584928 10.595271 7.417080 28 C 6.136644 8.537559 7.934988 11.942447 8.798421 29 C 6.574801 8.974373 8.560389 12.966995 9.573356 30 C 5.854573 8.179592 7.946955 12.749738 9.092329 31 C 4.506709 6.814236 6.585720 11.490145 7.752045 32 H 6.804125 8.042618 7.147475 9.022707 7.256801 33 H 5.687869 7.593123 7.199478 11.312808 8.078817 34 H 2.488029 4.243609 3.227810 7.126642 3.828790 35 H 2.120852 4.259241 4.328791 9.803540 5.703660 36 H 3.488675 1.079887 2.209992 6.601598 2.936688 37 H 4.818161 2.734760 2.724681 4.588537 2.160855 38 H 6.861852 5.068288 4.649364 2.673664 3.405602 39 H 6.185299 5.879692 4.636448 2.673587 3.405832 40 H 3.776374 4.027558 2.685850 4.597476 2.150746 41 H 4.924719 7.180051 6.336598 9.862541 6.983342 42 H 7.639920 10.041112 9.638483 13.992013 10.646743 43 H 6.488465 8.720473 8.631203 13.624322 9.850666 44 H 3.342587 5.069339 4.941318 9.816897 6.063100 45 H 2.572019 3.923616 3.506247 8.053259 4.429935 46 H 2.756915 4.791053 4.173858 8.553457 5.068275 47 H 2.695021 4.494708 4.395717 9.426716 5.581053 48 H 3.437685 5.711729 5.399031 10.228947 6.520774 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791679 2.429223 1.399082 0.000000 25 C 2.417317 2.792007 2.407310 1.386968 0.000000 26 C 8.038082 9.086368 9.047952 7.954666 6.739773 27 C 8.738589 9.656501 9.421656 8.214823 7.122563 28 C 10.120503 11.042367 10.789806 9.564599 8.492850 29 C 10.854619 11.875565 11.751708 10.584775 9.432877 30 C 10.305562 11.423926 11.461383 10.390598 9.153014 31 C 8.942670 10.082208 10.175387 9.153596 7.886685 32 H 8.057362 8.513204 8.222505 7.434474 6.917194 33 H 9.090684 10.065584 10.130547 9.236099 8.169248 34 H 5.154258 6.040956 5.872249 4.756028 3.572853 35 H 6.798325 8.069839 8.394567 7.545691 6.169632 36 H 2.924789 4.245387 5.261263 5.280206 4.283871 37 H 1.084657 2.135811 3.386922 3.876127 3.403876 38 H 2.149329 1.084010 2.156895 3.409729 3.875975 39 H 3.875793 3.409883 2.155930 1.084140 2.150496 40 H 3.397761 3.875777 3.392078 2.145280 1.083807 41 H 8.326070 9.129309 8.760806 7.498905 6.507912 42 H 11.933900 12.945238 12.795240 11.608922 10.477267 43 H 11.013759 12.184182 12.307318 11.285637 10.016025 44 H 7.009888 8.170684 8.489907 7.732931 6.498011 45 H 5.365425 6.456678 6.741960 6.029403 4.846928 46 H 6.425040 7.410696 7.279968 6.124964 4.893596 47 H 6.780332 7.934013 8.075741 7.110682 5.798441 48 H 7.825474 8.926291 8.915627 7.805079 6.523285 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386376 0.000000 29 C 2.824534 2.432454 1.385462 0.000000 30 C 2.444390 2.791711 2.382189 1.391324 0.000000 31 C 1.394883 2.381536 2.718916 2.393321 1.384770 32 H 5.532208 5.462056 6.242936 7.012893 7.068026 33 H 3.045874 3.541767 3.909778 3.885589 3.429378 34 H 3.199681 3.616861 5.002732 5.884066 5.638903 35 H 2.743141 4.022335 4.969866 5.021919 4.066177 36 H 7.287328 8.326294 9.605124 10.008578 9.167330 37 H 8.326681 9.166002 10.530013 11.148068 10.475288 38 H 10.060377 10.675529 12.061646 12.863470 12.365223 39 H 8.191075 8.268966 9.570559 10.685140 10.631269 40 H 5.930148 6.197121 7.547857 8.539795 8.353004 41 H 2.150822 1.082289 2.146896 3.405924 3.873842 42 H 3.907531 3.405972 2.145343 1.083293 2.165869 43 H 3.410240 3.874679 3.380722 2.166414 1.083590 44 H 2.746973 3.991164 4.918345 4.970032 4.035677 45 H 3.457265 4.471156 5.688345 6.113927 5.417743 46 H 3.347307 3.693929 4.799866 5.516142 5.289571 47 H 4.007502 4.730838 5.656434 5.989859 5.435174 48 H 2.667782 3.178157 3.938508 4.280661 3.910502 31 32 33 34 35 31 C 0.000000 32 H 6.374588 0.000000 33 H 2.971425 4.165303 0.000000 34 H 4.434297 4.969805 4.927860 0.000000 35 H 2.796870 7.125164 4.719179 3.514311 0.000000 36 H 7.806046 8.863884 8.517322 5.284347 5.202036 37 H 9.093788 8.522408 9.255599 5.683348 6.805699 38 H 11.009873 9.281980 10.905852 7.065050 8.938937 39 H 9.466978 7.469657 9.522197 5.036702 8.088359 40 H 7.142992 6.522586 7.582413 2.781993 5.628237 41 H 3.371854 5.124261 4.131505 3.185940 4.516433 42 H 3.388285 7.771053 4.647606 6.937104 6.028648 43 H 2.134576 7.861114 3.941268 6.556684 4.534337 44 H 2.800174 5.165180 2.693368 3.631600 2.579442 45 H 4.099300 4.605116 3.798215 2.526664 3.094744 46 H 4.288235 7.320831 6.178239 2.622871 3.062952 47 H 4.441851 8.546481 6.759138 3.892502 2.514681 48 H 3.111347 7.776528 5.647380 3.724595 2.483740 36 37 38 39 40 36 H 0.000000 37 H 2.304432 0.000000 38 H 4.709001 2.464095 0.000000 39 H 6.294638 4.960208 4.302438 0.000000 40 H 4.753963 4.298271 4.959762 2.479106 0.000000 41 H 8.256823 8.866145 10.171313 7.448333 5.534953 42 H 11.070790 12.231151 13.937494 11.670259 9.564854 43 H 9.656341 11.097805 13.092280 11.580544 9.260298 44 H 5.955282 7.009531 8.973354 8.261254 6.070232 45 H 4.829256 5.475466 7.278181 6.601016 4.538374 46 H 5.804279 6.860677 8.437862 6.353096 4.009072 47 H 5.388519 6.968568 8.867215 7.527471 5.133107 48 H 6.710710 8.105306 9.917967 8.070536 5.680490 41 42 43 44 45 41 H 0.000000 42 H 4.287049 0.000000 43 H 4.956929 2.528759 0.000000 44 H 4.485541 5.967364 4.507315 0.000000 45 H 4.552395 7.169362 6.066986 1.778026 0.000000 46 H 3.522423 6.479093 6.126366 4.755377 4.377998 47 H 4.895807 6.910278 6.019808 4.914853 4.848763 48 H 3.518328 5.183153 4.621470 4.442034 4.752318 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776205 1.772783 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722459 0.0650778 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8875913311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000028 -0.000037 0.000046 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3490. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2352 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3490. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3086 759. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000188 -0.000002750 -0.000000980 2 9 -0.000001769 -0.000000702 -0.000000753 3 9 0.000000533 0.000002966 0.000000984 4 8 0.000001431 0.000001273 0.000000443 5 7 -0.000005041 0.000000539 0.000001033 6 7 -0.000001354 0.000002768 0.000001643 7 7 -0.000003353 0.000001798 0.000003366 8 7 0.000000576 -0.000000664 -0.000001099 9 7 0.000000624 0.000001452 -0.000000479 10 6 -0.000000417 0.000002176 0.000000100 11 6 -0.000003174 -0.000000166 0.000001005 12 6 0.000001036 -0.000000485 -0.000000556 13 6 -0.000002050 -0.000000407 0.000001560 14 6 0.000002538 0.000000590 -0.000000076 15 6 0.000000268 -0.000001665 -0.000000657 16 6 -0.000000495 -0.000002693 0.000000228 17 6 -0.000000382 -0.000002634 -0.000000702 18 6 0.000000461 -0.000001059 -0.000001588 19 6 0.000001819 0.000000770 0.000000580 20 6 0.000000119 -0.000000705 -0.000000046 21 6 0.000000360 -0.000001699 -0.000000237 22 6 -0.000000629 -0.000000100 -0.000001091 23 6 0.000001498 -0.000000269 0.000000427 24 6 -0.000000013 0.000001473 -0.000001445 25 6 0.000002992 -0.000000578 -0.000000372 26 6 0.000001563 0.000000188 -0.000001026 27 6 0.000000547 0.000000698 0.000001312 28 6 0.000000309 0.000001980 0.000000016 29 6 0.000000616 0.000001393 0.000000018 30 6 -0.000000433 -0.000000156 0.000000760 31 6 -0.000000732 0.000000300 -0.000001318 32 1 -0.000002565 0.000002893 0.000002199 33 1 -0.000002186 0.000001467 0.000000906 34 1 0.000000489 0.000000460 -0.000000304 35 1 0.000000043 -0.000001991 -0.000000395 36 1 0.000000123 -0.000003391 -0.000001239 37 1 -0.000000237 -0.000001988 -0.000000587 38 1 -0.000000030 -0.000001159 -0.000000223 39 1 0.000002203 0.000001345 0.000000034 40 1 0.000001665 0.000000460 -0.000000213 41 1 0.000000635 0.000002109 0.000000858 42 1 0.000000165 0.000001342 0.000000720 43 1 -0.000001174 -0.000000443 0.000000167 44 1 -0.000002066 -0.000001250 0.000000175 45 1 -0.000001892 -0.000000626 0.000000281 46 1 0.000002492 0.000000020 -0.000000765 47 1 0.000002598 -0.000001741 -0.000001410 48 1 0.000002100 -0.000001135 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005041 RMS 0.000001436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002140 RMS 0.000000509 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 2.19D-10 DEPred=-8.87D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 3.10D-04 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00128 0.00241 0.00323 0.00389 0.00735 Eigenvalues --- 0.00900 0.00986 0.01176 0.01338 0.01646 Eigenvalues --- 0.01774 0.01797 0.01883 0.02092 0.02099 Eigenvalues --- 0.02150 0.02160 0.02184 0.02194 0.02199 Eigenvalues --- 0.02207 0.02211 0.02222 0.02233 0.02242 Eigenvalues --- 0.02244 0.02262 0.02267 0.02278 0.02370 Eigenvalues --- 0.02460 0.02493 0.02714 0.03513 0.04452 Eigenvalues --- 0.04830 0.04977 0.05100 0.05430 0.05578 Eigenvalues --- 0.05659 0.05933 0.06779 0.06882 0.07407 Eigenvalues --- 0.07696 0.08524 0.08621 0.09436 0.12716 Eigenvalues --- 0.15295 0.15588 0.15833 0.15966 0.15996 Eigenvalues --- 0.15999 0.16000 0.16004 0.16004 0.16010 Eigenvalues --- 0.16033 0.16052 0.16288 0.17074 0.17635 Eigenvalues --- 0.18754 0.19764 0.20823 0.22007 0.22270 Eigenvalues --- 0.22890 0.23089 0.23222 0.23545 0.24094 Eigenvalues --- 0.24468 0.24626 0.24833 0.24908 0.24993 Eigenvalues --- 0.25090 0.25319 0.25673 0.25950 0.26705 Eigenvalues --- 0.27552 0.29326 0.30206 0.30549 0.30996 Eigenvalues --- 0.33085 0.33836 0.34422 0.34587 0.34623 Eigenvalues --- 0.34695 0.34811 0.34926 0.35337 0.35428 Eigenvalues --- 0.35490 0.35511 0.35539 0.35561 0.35598 Eigenvalues --- 0.35641 0.35791 0.36085 0.36229 0.37212 Eigenvalues --- 0.39097 0.39574 0.39962 0.41974 0.42560 Eigenvalues --- 0.43128 0.43855 0.45811 0.46152 0.46575 Eigenvalues --- 0.46778 0.46962 0.47075 0.47460 0.47663 Eigenvalues --- 0.48084 0.49295 0.49977 0.51031 0.52499 Eigenvalues --- 0.53006 0.53883 0.54152 0.56132 0.60192 Eigenvalues --- 0.65210 0.68663 1.30084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.33909014D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38985 0.61015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53980 R5 2.65613 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54759 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73997 -0.00000 -0.00000 -0.00000 -0.00001 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87989 0.00000 0.00000 0.00000 0.00001 2.87990 R23 2.89995 0.00000 0.00000 0.00000 0.00001 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06413 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 -0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61684 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25536 0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00001 2.14317 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00001 2.21346 A15 1.94483 0.00000 0.00000 0.00000 0.00001 1.94484 A16 1.90217 -0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85985 -0.00000 0.00000 0.00000 0.00001 1.85986 A18 1.93283 -0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 -0.00000 -0.00000 -0.00001 1.91819 A20 1.90417 0.00000 -0.00000 -0.00000 -0.00001 1.90416 A21 1.91243 -0.00000 -0.00000 -0.00000 -0.00001 1.91242 A22 1.93155 0.00000 0.00000 0.00000 0.00001 1.93156 A23 1.86742 -0.00000 -0.00000 -0.00000 -0.00001 1.86741 A24 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A25 1.90677 0.00000 0.00000 0.00000 0.00001 1.90678 A26 1.92540 0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.92731 -0.00000 -0.00000 0.00000 0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 -0.00000 -0.00001 1.91077 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 -0.00000 -0.00001 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92875 0.00000 0.00000 0.00000 0.00001 1.92876 A36 1.89979 0.00000 -0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13723 0.00000 0.00001 0.00000 0.00001 2.13724 A41 2.15782 -0.00000 -0.00001 -0.00001 -0.00001 2.15781 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24759 0.00000 -0.00000 0.00000 -0.00000 2.24759 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 -0.00000 -0.00000 0.00000 -0.00000 2.09080 A50 2.08177 0.00000 0.00000 0.00000 0.00000 2.08177 A51 2.10521 -0.00000 -0.00000 0.00000 -0.00000 2.10521 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07958 A54 2.08632 0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.536041D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962961 7.948350 6.665669 2 9 0 -2.010534 10.803486 2.889444 3 9 0 2.351594 9.527624 -0.056459 4 8 0 1.107002 8.410751 4.443520 5 7 0 1.133749 11.171709 5.057071 6 7 0 2.183329 10.902723 5.859246 7 7 0 2.699768 12.557995 4.411435 8 7 0 -0.483236 7.355966 6.490845 9 7 0 3.712844 4.223733 12.038433 10 6 0 3.095144 11.758149 5.437196 11 6 0 1.460185 12.154673 4.198891 12 6 0 -0.086826 10.393317 5.138225 13 6 0 -0.044901 9.172988 4.183267 14 6 0 -1.330334 8.308400 4.366564 15 6 0 -1.303942 7.079814 3.447405 16 6 0 -1.463456 7.861290 5.799195 17 6 0 -2.194611 7.256446 8.036329 18 6 0 -0.876040 7.013194 7.769895 19 6 0 2.938082 4.697178 11.319800 20 6 0 0.107407 6.424096 8.696803 21 6 0 -0.143068 6.371227 10.074287 22 6 0 0.779540 5.802757 10.938199 23 6 0 1.975705 5.284873 10.427225 24 6 0 2.242357 5.339705 9.054882 25 6 0 1.310097 5.907267 8.199056 26 6 0 0.061690 9.664239 2.744581 27 6 0 1.175939 9.352360 1.966560 28 6 0 1.266826 9.841242 0.672428 29 6 0 0.287977 10.639829 0.103554 30 6 0 -0.828556 10.956979 0.870726 31 6 0 -0.919293 10.467343 2.162858 32 1 0 4.076004 11.811316 5.887872 33 1 0 0.771428 12.538889 3.458846 34 1 0 0.972235 7.973979 5.304246 35 1 0 -2.195433 8.928863 4.119164 36 1 0 -2.751089 7.052179 8.938971 37 1 0 -1.057180 6.791563 10.479499 38 1 0 0.584266 5.764970 12.003807 39 1 0 3.171295 4.937015 8.667226 40 1 0 1.505725 5.947183 7.133799 41 1 0 1.965944 8.735296 2.374572 42 1 0 0.401525 11.001093 -0.911393 43 1 0 -1.627577 11.577873 0.483139 44 1 0 -0.935378 11.038220 4.904205 45 1 0 -0.170939 10.053472 6.171985 46 1 0 -0.416202 6.479074 3.655984 47 1 0 -2.191975 6.465904 3.611685 48 1 0 -1.283484 7.386419 2.399225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828954 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660082 4.226035 4.800649 0.000000 5 N 5.455334 3.836758 5.507663 2.828436 0.000000 6 N 5.988567 5.139849 6.075753 3.061484 1.348130 7 N 7.641786 5.251828 5.409848 4.442698 2.188846 8 N 2.555487 5.214223 7.457852 2.798744 4.385230 9 N 9.343754 12.639391 13.276697 9.055619 10.181627 10 C 7.261154 5.785358 5.975647 4.018106 2.082181 11 C 6.583492 3.947942 5.079764 3.768492 1.345084 12 C 4.072235 2.987626 5.803453 2.416281 1.449926 13 C 4.022081 2.862904 4.883056 1.405566 2.479442 14 C 2.842708 2.978256 5.882707 2.440698 3.840188 15 C 3.723429 3.830970 5.624214 2.928530 5.027620 16 C 1.734033 4.174023 7.184704 2.957536 4.272599 17 C 1.716917 6.253463 9.556121 5.014115 5.939970 18 C 2.539502 6.282690 8.831297 4.117085 5.356483 19 C 8.188612 11.525914 12.373215 8.026625 9.186781 20 C 3.984472 7.575629 9.554469 4.799626 6.069667 21 C 4.696573 8.646058 10.900376 6.117832 7.060265 22 C 6.071606 9.877968 11.714457 7.006406 7.971121 23 C 6.755282 10.156936 11.315913 6.806650 8.012633 24 C 6.293545 9.271064 10.028317 5.655530 7.157079 25 C 4.977582 7.949310 9.074428 4.518045 6.133312 26 C 5.240966 2.369174 3.620518 2.355908 2.961315 27 C 6.417427 3.620924 2.346378 2.650795 3.586512 28 C 7.575822 4.072121 1.344007 4.036457 4.583988 29 C 7.802179 3.615400 2.349706 4.947210 5.053271 30 C 6.869417 2.344324 3.607781 4.795260 4.628416 31 C 5.549523 1.353413 4.062898 3.679247 3.617676 32 H 8.066877 6.859463 6.597266 4.739723 3.123490 33 H 6.730707 3.327935 4.891014 4.257196 2.134193 34 H 4.164120 4.768049 5.749227 0.974568 3.211333 35 H 2.834641 2.249580 6.202403 3.358530 4.122315 36 H 2.452737 7.156641 10.634048 6.077801 6.865249 37 H 4.417631 8.637902 11.406673 6.613509 7.306749 38 H 6.770945 10.732718 12.756608 8.026914 8.819972 39 H 7.120637 9.728803 9.891830 5.845326 7.487070 40 H 4.918635 7.345904 8.076810 3.669570 5.634433 41 H 6.582317 4.511638 2.585812 2.263549 3.718125 42 H 8.834641 4.505934 2.589361 5.990214 6.015632 43 H 7.292487 2.556684 4.508713 5.761354 5.358241 44 H 4.094038 2.295718 6.139567 3.359635 2.079056 45 H 3.531381 3.836888 6.740416 2.705413 2.048341 46 H 4.207488 4.672261 5.544059 2.582971 5.136752 47 H 3.481218 4.401042 6.593439 3.918881 5.940891 48 H 4.619410 3.527784 4.881489 3.307993 5.218771 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482072 6.443335 0.000000 9 N 9.226629 11.342722 7.628481 0.000000 10 C 1.319579 1.359508 5.770112 10.036200 0.000000 11 C 2.201611 1.320761 5.661936 11.376849 2.088952 12 C 2.435768 3.602660 3.348465 10.005705 3.475210 13 C 3.281142 4.363890 2.969616 10.015957 4.256204 14 C 4.615673 5.856858 2.477353 10.048669 5.712432 15 C 5.708998 6.853431 3.164229 10.350416 6.722949 16 C 4.748995 6.427857 1.301753 8.885606 6.008110 17 C 6.099293 8.074727 2.308079 7.753207 7.416356 18 C 5.304597 7.403409 1.381216 6.859983 6.612593 19 C 8.300367 10.467795 6.487941 1.157947 9.191681 20 C 5.693793 7.918929 2.466474 5.385840 6.928473 21 C 6.611592 8.855829 3.731821 4.830907 7.810733 22 C 7.333214 9.587448 4.877092 3.508291 8.431474 23 C 7.243603 9.466378 5.082412 2.596086 8.249657 24 C 6.415820 8.595030 4.250701 3.508461 7.416962 25 C 5.584964 7.778782 2.869279 4.832007 6.711713 26 C 3.966905 4.255782 4.433910 11.371267 4.564699 27 C 4.309462 4.309938 5.216091 11.583667 4.638586 28 C 5.373063 4.838827 6.564548 12.912222 5.451632 29 C 6.065431 5.296596 7.223296 13.976313 6.130135 30 C 5.827498 5.248709 6.683732 13.808642 6.073710 31 C 4.845523 4.746000 5.348109 12.568466 5.338836 32 H 2.099662 2.152074 6.403155 9.774084 1.080750 33 H 3.229926 2.150880 6.134320 12.304595 3.150092 34 H 3.217501 4.979426 1.976955 8.180743 4.341009 35 H 5.108577 6.100738 3.321218 10.943528 6.142660 36 H 6.975663 8.973541 3.350935 7.706439 8.281729 37 H 6.982068 9.175391 4.069070 5.637124 8.205705 38 H 8.167566 10.405030 5.836402 3.487781 9.238132 39 H 6.667120 8.741477 4.893216 3.488134 7.547633 40 H 5.161492 7.248437 2.520719 5.647751 6.258757 41 H 4.109495 4.393214 4.984450 10.807223 4.448864 42 H 7.001861 6.003196 8.298366 14.986509 6.937817 43 H 6.624300 5.926049 7.431456 14.701302 6.846844 44 H 3.264474 3.970746 4.034954 10.905981 4.128860 45 H 2.522223 4.196800 2.734179 9.137004 3.756746 46 H 5.583958 6.872645 2.968143 9.612546 6.585659 47 H 6.624211 7.853809 3.464327 10.531111 7.700258 48 H 6.029504 6.830847 4.169253 11.308413 6.893016 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340056 1.550132 0.000000 14 C 4.754884 2.547283 1.559952 0.000000 15 C 5.827463 3.914020 2.551089 1.534593 0.000000 16 C 5.435235 2.956882 2.518745 1.506673 2.483358 17 C 7.216376 4.762533 4.810455 3.914174 4.677897 18 C 6.681678 4.355890 4.268419 3.669687 4.344129 19 C 10.416609 8.933528 8.936507 8.922320 9.254530 20 C 7.409503 5.334409 5.286929 4.936464 5.475222 21 C 8.398746 6.367501 6.524080 6.143317 6.765005 22 C 9.285923 7.447384 7.593897 7.342766 7.879325 23 C 9.287199 7.636999 7.628060 7.536792 7.918067 24 C 8.404536 6.804726 6.607439 6.599819 6.859156 25 C 7.419833 5.607560 5.350469 5.236919 5.548536 26 C 3.205163 2.506621 1.523978 2.531177 3.006354 27 C 3.594031 3.568982 2.537009 3.623710 3.675211 28 C 4.222002 4.698991 3.806991 4.768803 4.683464 29 C 4.521129 5.054618 4.348159 5.121303 5.137047 30 C 4.213015 4.368001 3.843133 4.414479 4.679495 31 C 3.557306 3.090516 2.553814 3.112283 3.643263 32 H 3.132580 4.461148 5.181535 6.619161 7.568805 33 H 1.081515 2.856640 3.538427 4.810238 5.840273 34 H 4.351793 2.646199 1.931005 2.508568 3.070565 35 H 4.876038 2.762125 2.165293 1.092966 2.159861 36 H 8.138712 5.719018 5.868391 4.950106 5.679111 37 H 8.634009 6.514862 6.807234 6.304236 7.042324 38 H 10.124833 8.307116 8.554021 8.274190 8.860370 39 H 8.659590 7.269142 6.956527 7.080014 7.201796 40 H 6.866490 5.127050 4.638523 4.612610 4.771433 41 H 3.908461 3.821083 2.739789 3.875012 3.818867 42 H 5.344765 6.099653 5.431098 6.173067 6.106076 43 H 4.865571 5.044494 4.688207 5.085154 5.396679 44 H 2.735444 1.091195 2.189017 2.810154 4.234039 45 H 3.311904 1.091434 2.178564 2.765686 4.189233 46 H 6.002333 4.198432 2.770030 2.164948 1.092005 47 H 6.785659 4.710260 3.502133 2.169576 1.092006 48 H 5.788156 4.239758 2.812244 2.173169 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608750 5.702042 0.000000 20 C 3.595729 2.535413 1.474233 4.227893 0.000000 21 C 4.715943 3.024188 2.501918 3.721186 1.401069 22 C 5.973102 4.402231 3.774156 2.455041 2.421091 23 C 6.315411 5.195673 4.263912 1.438139 2.789754 24 C 5.539941 4.939437 3.765125 2.454939 2.421186 25 C 4.155735 3.758955 2.487257 3.722055 1.400474 26 C 3.861006 6.236262 5.758573 10.318900 6.777136 27 C 4.886593 7.252280 6.584908 10.595233 7.417053 28 C 6.136644 8.537550 7.934971 11.942404 8.798394 29 C 6.574810 8.974377 8.560385 12.966970 9.573345 30 C 5.854588 8.179604 7.946963 12.749738 9.092334 31 C 4.506725 6.814246 6.585732 11.490157 7.752057 32 H 6.804130 8.042594 7.147498 9.022841 7.256859 33 H 5.687871 7.593085 7.199485 11.312887 8.078850 34 H 2.488024 4.243588 3.227793 7.126631 3.828774 35 H 2.120850 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209993 6.601594 2.936687 37 H 4.818155 2.734766 2.724681 4.588537 2.160856 38 H 6.861846 5.068288 4.649362 2.673667 3.405601 39 H 6.185297 5.879689 4.636447 2.673585 3.405832 40 H 3.776375 4.027557 2.685852 4.597474 2.150749 41 H 4.924705 7.180022 6.336562 9.862482 6.983296 42 H 7.639929 10.041117 9.638479 13.991982 10.646729 43 H 6.488481 8.720490 8.631217 13.624332 9.850678 44 H 3.342568 5.069288 4.941309 9.816943 6.063114 45 H 2.572010 3.923567 3.506248 8.053315 4.429961 46 H 2.756922 4.791083 4.173847 8.553388 5.068239 47 H 2.695003 4.494713 4.395670 9.426607 5.580979 48 H 3.437686 5.711741 5.399018 10.228895 6.520746 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400039 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038062 9.086349 9.047946 7.954672 6.739782 27 C 8.738545 9.656455 9.421621 8.214802 7.122547 28 C 10.120463 11.042322 10.789768 9.564572 8.492831 29 C 10.854597 11.875539 11.751688 10.584762 9.432869 30 C 10.305559 11.423922 11.461385 10.390606 9.153024 31 C 8.942672 10.082212 10.175400 9.153616 7.886707 32 H 8.057369 8.513240 8.222618 7.434646 6.917341 33 H 9.090677 10.065597 10.130614 9.236206 8.169343 34 H 5.154222 6.040924 5.872236 4.756037 3.572867 35 H 6.798322 8.069835 8.394563 7.545684 6.169627 36 H 2.924793 4.245387 5.261259 5.280200 4.283868 37 H 1.084657 2.135810 3.386922 3.876129 3.403880 38 H 2.149328 1.084011 2.156897 3.409732 3.875978 39 H 3.875795 3.409885 2.155931 1.084141 2.150495 40 H 3.397764 3.875779 3.392078 2.145279 1.083807 41 H 8.326005 9.129242 8.760750 7.498866 6.507880 42 H 11.933876 12.945209 12.795213 11.608903 10.477254 43 H 11.013766 12.184189 12.307329 11.285651 10.016041 44 H 7.009874 8.170685 8.489945 7.732994 6.498068 45 H 5.365413 6.456685 6.742009 6.029485 4.847009 46 H 6.425018 7.410659 7.279907 6.124884 4.893524 47 H 6.780281 7.933945 8.075641 7.110558 5.798324 48 H 7.825454 8.926260 8.915581 7.805022 6.523235 26 27 28 29 30 26 C 0.000000 27 C 1.394322 0.000000 28 C 2.403643 1.386378 0.000000 29 C 2.824536 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381536 2.718916 2.393321 1.384768 32 H 5.532173 5.462008 6.242879 7.012835 7.067981 33 H 3.045902 3.541824 3.909840 3.885632 3.429396 34 H 3.199681 3.616847 5.002719 5.884060 5.638904 35 H 2.743148 4.022338 4.969876 5.021937 4.066197 36 H 7.287322 8.326278 9.605116 10.008584 9.167343 37 H 8.326650 9.165950 10.529967 11.148042 10.475280 38 H 10.060351 10.675475 12.061593 12.863438 12.365214 39 H 8.191094 8.268957 9.570541 10.685134 10.631284 40 H 5.930175 6.197124 7.547853 8.539799 8.353023 41 H 2.150819 1.082289 2.146899 3.405927 3.873842 42 H 3.907533 3.405973 2.145341 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746989 3.991183 4.918374 4.970066 4.035711 45 H 3.457271 4.471157 5.688352 6.113941 5.417761 46 H 3.347284 3.693892 4.799829 5.516113 5.289549 47 H 4.007521 4.730847 5.656452 5.989891 5.435211 48 H 2.667813 3.178189 3.938536 4.280686 3.910520 31 32 33 34 35 31 C 0.000000 32 H 6.374557 0.000000 33 H 2.971435 4.165303 0.000000 34 H 4.434304 4.969825 4.927903 0.000000 35 H 2.796889 7.125151 4.719170 3.514305 0.000000 36 H 7.806057 8.863847 8.517270 5.284324 5.202041 37 H 9.093783 8.522355 9.255546 5.683298 6.805698 38 H 11.009871 9.281982 10.905840 7.065009 8.938934 39 H 9.467007 7.469894 9.522345 5.036730 8.088355 40 H 7.143024 6.522785 7.582549 2.782045 5.628233 41 H 3.371853 5.124210 4.131565 3.185915 4.516429 42 H 3.388284 7.770989 4.647649 6.937096 6.028668 43 H 2.134573 7.861073 3.941270 6.556687 4.534357 44 H 2.800204 5.165193 2.693372 3.631610 2.579422 45 H 4.099320 4.605134 3.798220 2.526679 3.094737 46 H 4.288218 7.320796 6.178243 2.622836 3.062951 47 H 4.441884 8.546462 6.759161 3.892464 2.514699 48 H 3.111365 7.776534 5.647424 3.724599 2.483742 36 37 38 39 40 36 H 0.000000 37 H 2.304447 0.000000 38 H 4.709004 2.464093 0.000000 39 H 6.294632 4.960210 4.302441 0.000000 40 H 4.753959 4.298275 4.959765 2.479105 0.000000 41 H 8.256792 8.866072 10.171236 7.448309 5.534945 42 H 11.070798 12.231124 13.937459 11.670245 9.564851 43 H 9.656360 11.097807 13.092283 11.580563 9.260320 44 H 5.955222 7.009482 8.973340 8.261343 6.070315 45 H 4.829197 5.475413 7.278168 6.601127 4.538490 46 H 5.804318 6.860675 8.437834 6.353002 4.008978 47 H 5.388534 6.968550 8.867161 7.527328 5.132966 48 H 6.710727 8.105300 9.917942 8.070469 5.680429 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528765 0.000000 44 H 4.485551 5.967401 4.507348 0.000000 45 H 4.552384 7.169376 6.067006 1.778022 0.000000 46 H 3.522382 6.479063 6.126347 4.755357 4.377984 47 H 4.895802 6.910312 6.019848 4.914847 4.848749 48 H 3.518360 5.183176 4.621479 4.442043 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722455 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868258000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000029 0.000026 -0.000027 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2969 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000230 -0.000002877 -0.000001516 2 9 -0.000000652 -0.000001467 -0.000000092 3 9 0.000001277 0.000002779 0.000000639 4 8 0.000000376 0.000000381 0.000000064 5 7 -0.000001447 0.000001028 0.000000579 6 7 -0.000001916 0.000000886 0.000000581 7 7 -0.000002735 0.000001930 0.000001676 8 7 0.000000334 -0.000000713 -0.000000088 9 7 0.000001128 0.000001414 0.000000061 10 6 -0.000002844 0.000002636 0.000002038 11 6 -0.000002754 0.000001165 0.000001401 12 6 -0.000002100 -0.000000875 0.000000364 13 6 -0.000000153 0.000000795 -0.000000328 14 6 0.000000481 -0.000001483 -0.000000610 15 6 0.000002265 -0.000000489 -0.000000655 16 6 0.000000530 -0.000001402 -0.000000956 17 6 0.000000109 -0.000002685 -0.000001155 18 6 0.000000661 -0.000001613 -0.000000690 19 6 0.000001535 0.000000537 0.000000350 20 6 0.000000882 -0.000001025 -0.000000422 21 6 0.000000277 -0.000001312 -0.000000961 22 6 0.000000878 -0.000001085 -0.000000560 23 6 0.000000568 0.000000464 -0.000000415 24 6 0.000001494 0.000000611 0.000000429 25 6 0.000000604 0.000000342 -0.000000188 26 6 -0.000000463 0.000000313 0.000000426 27 6 0.000000762 0.000001504 0.000000101 28 6 0.000000098 0.000001748 0.000001338 29 6 0.000000129 0.000001117 0.000000190 30 6 -0.000000270 0.000000055 0.000000026 31 6 -0.000000627 -0.000000314 0.000000679 32 1 -0.000002785 0.000002967 0.000001867 33 1 -0.000002555 0.000000605 0.000000920 34 1 0.000000451 0.000000587 0.000000099 35 1 0.000000023 -0.000001541 -0.000000901 36 1 0.000000152 -0.000003245 -0.000001327 37 1 -0.000000313 -0.000002163 -0.000000902 38 1 0.000000155 -0.000001270 -0.000000549 39 1 0.000001745 0.000001614 0.000000217 40 1 0.000001423 0.000000632 -0.000000215 41 1 0.000000846 0.000002004 0.000000491 42 1 0.000000051 0.000001451 0.000000594 43 1 -0.000000779 -0.000000486 0.000000007 44 1 -0.000001902 -0.000000641 -0.000000220 45 1 -0.000001328 -0.000000431 0.000000317 46 1 0.000002154 -0.000000224 -0.000000711 47 1 0.000002091 -0.000001654 -0.000001254 48 1 0.000001913 -0.000000571 -0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003245 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000870 RMS 0.000000178 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 21 22 DE= -1.71D-10 DEPred=-2.54D-10 R= 6.72D-01 Trust test= 6.72D-01 RLast= 2.30D-04 DXMaxT set to 1.06D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00133 0.00196 0.00309 0.00366 0.00717 Eigenvalues --- 0.00964 0.00996 0.01196 0.01350 0.01640 Eigenvalues --- 0.01773 0.01795 0.01881 0.02092 0.02100 Eigenvalues --- 0.02150 0.02159 0.02185 0.02193 0.02202 Eigenvalues --- 0.02208 0.02211 0.02222 0.02231 0.02234 Eigenvalues --- 0.02244 0.02263 0.02267 0.02281 0.02378 Eigenvalues --- 0.02458 0.02489 0.02723 0.03601 0.04456 Eigenvalues --- 0.04800 0.04907 0.05121 0.05455 0.05571 Eigenvalues --- 0.05659 0.05943 0.06731 0.06866 0.07418 Eigenvalues --- 0.07734 0.08507 0.08641 0.09475 0.12668 Eigenvalues --- 0.15473 0.15524 0.15851 0.15952 0.15972 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16012 0.16036 0.16266 0.17036 0.17730 Eigenvalues --- 0.18864 0.19992 0.20644 0.22006 0.22055 Eigenvalues --- 0.22751 0.22892 0.23253 0.23555 0.23900 Eigenvalues --- 0.24442 0.24637 0.24891 0.24935 0.24980 Eigenvalues --- 0.25053 0.25352 0.25788 0.25955 0.26593 Eigenvalues --- 0.27816 0.29306 0.30280 0.30676 0.31021 Eigenvalues --- 0.33112 0.33744 0.34402 0.34564 0.34626 Eigenvalues --- 0.34686 0.34717 0.34976 0.35350 0.35432 Eigenvalues --- 0.35486 0.35504 0.35529 0.35564 0.35598 Eigenvalues --- 0.35671 0.35787 0.36058 0.36264 0.36766 Eigenvalues --- 0.38952 0.39532 0.39863 0.41982 0.42539 Eigenvalues --- 0.43033 0.43911 0.45790 0.45957 0.46575 Eigenvalues --- 0.46661 0.46962 0.47214 0.47485 0.47704 Eigenvalues --- 0.48061 0.49523 0.49962 0.51456 0.52499 Eigenvalues --- 0.52949 0.53888 0.54102 0.56119 0.60107 Eigenvalues --- 0.65198 0.68043 1.29567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.14836408D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33346076D-03 Quartic linear search produced a step of -0.24297. Iteration 1 RMS(Cart)= 0.00004770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 -0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53980 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 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-0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 0.00000 1.56249 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.608490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962974 7.948277 6.665629 2 9 0 -2.010526 10.803496 2.889479 3 9 0 2.351575 9.527663 -0.056477 4 8 0 1.107003 8.410720 4.443494 5 7 0 1.133766 11.171677 5.057075 6 7 0 2.183352 10.902676 5.859235 7 7 0 2.699770 12.557992 4.411466 8 7 0 -0.483232 7.355959 6.490836 9 7 0 3.712849 4.223812 12.038475 10 6 0 3.095156 11.758124 5.437206 11 6 0 1.460188 12.154665 4.198919 12 6 0 -0.086812 10.393288 5.138230 13 6 0 -0.044896 9.172970 4.183258 14 6 0 -1.330332 8.308385 4.366548 15 6 0 -1.303944 7.079809 3.447377 16 6 0 -1.463455 7.861262 5.799176 17 6 0 -2.194624 7.256386 8.036297 18 6 0 -0.876044 7.013170 7.769879 19 6 0 2.938085 4.697237 11.319830 20 6 0 0.107405 6.424093 8.696799 21 6 0 -0.143046 6.371300 10.074290 22 6 0 0.779564 5.802849 10.938213 23 6 0 1.975705 5.284909 10.427243 24 6 0 2.242334 5.339665 9.054893 25 6 0 1.310072 5.907209 8.199056 26 6 0 0.061690 9.664240 2.744580 27 6 0 1.175933 9.352370 1.966547 28 6 0 1.266813 9.841273 0.672423 29 6 0 0.287963 10.639872 0.103568 30 6 0 -0.828564 10.957015 0.870753 31 6 0 -0.919293 10.467359 2.162879 32 1 0 4.076018 11.811288 5.887878 33 1 0 0.771424 12.538891 3.458887 34 1 0 0.972245 7.973957 5.304227 35 1 0 -2.195429 8.928854 4.119155 36 1 0 -2.751107 7.052095 8.938930 37 1 0 -1.057139 6.791684 10.479496 38 1 0 0.584311 5.765122 12.003827 39 1 0 3.171254 4.936933 8.667240 40 1 0 1.505679 5.947069 7.133792 41 1 0 1.965938 8.735297 2.374542 42 1 0 0.401504 11.001152 -0.911375 43 1 0 -1.627583 11.577920 0.483181 44 1 0 -0.935361 11.038198 4.904218 45 1 0 -0.170920 10.053435 6.171988 46 1 0 -0.416216 6.479053 3.655959 47 1 0 -2.191990 6.465911 3.611638 48 1 0 -1.283470 7.386428 2.399202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828948 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660091 4.226029 4.800653 0.000000 5 N 5.455367 3.836743 5.507654 2.828441 0.000000 6 N 5.988607 5.139834 6.075740 3.061485 1.348129 7 N 7.641818 5.251817 5.409865 4.442723 2.188846 8 N 2.555487 5.214202 7.457864 2.798745 4.385208 9 N 9.343754 12.639359 13.276738 9.055627 10.181574 10 C 7.261191 5.785345 5.975652 4.018125 2.082179 11 C 6.583519 3.947930 5.079774 3.768512 1.345083 12 C 4.072264 2.987612 5.803449 2.416284 1.449927 13 C 4.022092 2.862897 4.883056 1.405567 2.479442 14 C 2.842705 2.978250 5.882707 2.440696 3.840188 15 C 3.723408 3.830972 5.624216 2.928522 5.027618 16 C 1.734033 4.174010 7.184708 2.957538 4.272601 17 C 1.716917 6.253448 9.556130 5.014126 5.939987 18 C 2.539502 6.282668 8.831310 4.117093 5.356474 19 C 8.188611 11.525883 12.373253 8.026632 9.186732 20 C 3.984472 7.575603 9.554491 4.799634 6.069643 21 C 4.696575 8.646001 10.900376 6.117819 7.060192 22 C 6.071608 9.877914 11.714464 7.006396 7.971045 23 C 6.755281 10.156905 11.315946 6.806658 8.012591 24 C 6.293542 9.271062 10.028376 5.655560 7.157083 25 C 4.977577 7.949314 9.074483 4.518080 6.133331 26 C 5.240968 2.369172 3.620518 2.355908 2.961308 27 C 6.417430 3.620924 2.346378 2.650797 3.586505 28 C 7.575820 4.072120 1.344007 4.036459 4.583978 29 C 7.802174 3.615401 2.349706 4.947212 5.053259 30 C 6.869411 2.344325 3.607781 4.795260 4.628402 31 C 5.549520 1.353413 4.062899 3.679245 3.617663 32 H 8.066918 6.859450 6.597272 4.739742 3.123489 33 H 6.730725 3.327922 4.891028 4.257213 2.134191 34 H 4.164136 4.768041 5.749235 0.974568 3.211321 35 H 2.834641 2.249572 6.202396 3.358529 4.122316 36 H 2.452739 7.156628 10.634056 6.077814 6.865274 37 H 4.417635 8.637820 11.406649 6.613479 7.306645 38 H 6.770949 10.732647 12.756601 8.026894 8.819870 39 H 7.120632 9.728819 9.891912 5.845371 7.487101 40 H 4.918625 7.345936 8.076891 3.669636 5.634501 41 H 6.582325 4.511638 2.585811 2.263555 3.718123 42 H 8.834633 4.505935 2.589362 5.990216 6.015619 43 H 7.292478 2.556687 4.508712 5.761354 5.358226 44 H 4.094069 2.295699 6.139557 3.359636 2.079055 45 H 3.531422 3.836874 6.740415 2.705418 2.048341 46 H 4.207459 4.672271 5.544085 2.582972 5.136759 47 H 3.481190 4.401032 6.593435 3.918880 5.940890 48 H 4.619395 3.527795 4.881475 3.307970 5.218757 6 7 8 9 10 6 N 0.000000 7 N 2.258937 0.000000 8 N 4.482051 6.443323 0.000000 9 N 9.226570 11.342670 7.628483 0.000000 10 C 1.319579 1.359508 5.770099 10.036142 0.000000 11 C 2.201611 1.320761 5.661920 11.376799 2.088952 12 C 2.435769 3.602661 3.348441 10.005661 3.475210 13 C 3.281139 4.363902 2.969610 10.015950 4.256211 14 C 4.615673 5.856867 2.477356 10.048676 5.712438 15 C 5.708993 6.853443 3.164249 10.350454 6.722955 16 C 4.749000 6.427865 1.301754 8.885608 6.008118 17 C 6.099319 8.074745 2.308079 7.753205 7.416380 18 C 5.304593 7.403406 1.381216 6.859984 6.612592 19 C 8.300313 10.467749 6.487943 1.157947 9.191630 20 C 5.693771 7.918911 2.466475 5.385839 6.928455 21 C 6.611518 8.855751 3.731812 4.830907 7.810657 22 C 7.333135 9.587365 4.877086 3.508290 8.431390 23 C 7.243557 9.466339 5.082413 2.596087 8.249615 24 C 6.415823 8.595051 4.250711 3.508462 7.416978 25 C 5.584986 7.778818 2.869291 4.832009 6.711747 26 C 3.966895 4.255793 4.433907 11.371267 4.564702 27 C 4.309451 4.309956 5.216098 11.583687 4.638593 28 C 5.373048 4.838840 6.564554 12.912247 5.451634 29 C 6.065416 5.296600 7.223296 13.976326 6.130132 30 C 5.827482 5.248706 6.683726 13.808638 6.073701 31 C 4.845509 4.745998 5.348099 12.568454 5.338829 32 H 2.099663 2.152073 6.403145 9.774024 1.080750 33 H 3.229925 2.150881 6.134302 12.304547 3.150092 34 H 3.217484 4.979431 1.976961 8.180746 4.341008 35 H 5.108578 6.100742 3.321218 10.943528 6.142664 36 H 6.975698 8.973566 3.350934 7.706432 8.281761 37 H 6.981965 9.175274 4.069053 5.637124 8.205594 38 H 8.167459 10.404912 5.836393 3.487777 9.238015 39 H 6.667153 8.741536 4.893229 3.488136 7.547685 40 H 5.161567 7.248532 2.520740 5.647754 6.258850 41 H 4.109487 4.393240 4.984463 10.807257 4.448879 42 H 7.001845 6.003200 8.298367 14.986526 6.937813 43 H 6.624284 5.926040 7.431447 14.701291 6.846832 44 H 3.264474 3.970737 4.034930 10.905932 4.128854 45 H 2.522225 4.196796 2.734150 9.136950 3.756743 46 H 5.583961 6.872674 2.968161 9.612589 6.585679 47 H 6.624212 7.853819 3.464364 10.531178 7.700268 48 H 6.029484 6.830847 4.169266 11.308445 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754889 2.547284 1.559952 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956881 2.518745 1.506673 2.483359 17 C 7.216388 4.762543 4.810461 3.914174 4.677892 18 C 6.681669 4.355876 4.268418 3.669689 4.344141 19 C 10.416564 8.933487 8.936500 8.922327 9.254566 20 C 7.409481 5.334383 5.286925 4.936468 5.475245 21 C 8.398669 6.367435 6.524051 6.143310 6.765031 22 C 9.285844 7.447318 7.593871 7.342762 7.879357 23 C 9.287159 7.636961 7.628053 7.536798 7.918099 24 C 8.404550 6.804724 6.607456 6.599835 6.859186 25 C 7.419861 5.607570 5.350492 5.236936 5.548560 26 C 3.205171 2.506616 1.523976 2.531176 3.006354 27 C 3.594043 3.568979 2.537009 3.623710 3.675212 28 C 4.222008 4.698985 3.806990 4.768802 4.683465 29 C 4.521129 5.054610 4.348156 5.121299 5.137049 30 C 4.213009 4.367991 3.843129 4.414476 4.679498 31 C 3.557301 3.090506 2.553810 3.112279 3.643266 32 H 3.132579 4.461149 5.181542 6.619169 7.568813 33 H 1.081515 2.856637 3.538435 4.810240 5.840279 34 H 4.351794 2.646189 1.931004 2.508574 3.070575 35 H 4.876039 2.762127 2.165293 1.092967 2.159860 36 H 8.138730 5.719034 5.868399 4.950105 5.679103 37 H 8.633895 6.514768 6.807186 6.304217 7.042346 38 H 10.124723 8.307030 8.553983 8.274181 8.860403 39 H 8.659636 7.269162 6.956560 7.080037 7.201825 40 H 6.866571 5.127101 4.638575 4.612637 4.771451 41 H 3.908480 3.821085 2.739792 3.875015 3.818867 42 H 5.344764 6.099645 5.431096 6.173064 6.106079 43 H 4.865561 5.044483 4.688204 5.085150 5.396684 44 H 2.735434 1.091195 2.189016 2.810155 4.234039 45 H 3.311900 1.091434 2.178566 2.765691 4.189236 46 H 6.002355 4.198436 2.770038 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788154 4.239749 2.812233 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024197 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774157 2.455041 2.421091 23 C 6.315412 5.195671 4.263912 1.438140 2.789753 24 C 5.539947 4.939429 3.765124 2.454939 2.421185 25 C 4.155743 3.758944 2.487256 3.722055 1.400473 26 C 3.861004 6.236263 5.758571 10.318900 6.777135 27 C 4.886596 7.252287 6.584917 10.595252 7.417066 28 C 6.136644 8.537554 7.934978 11.942427 8.798407 29 C 6.574807 8.974374 8.560385 12.966981 9.573349 30 C 5.854582 8.179596 7.946956 12.749733 9.092328 31 C 4.506718 6.814239 6.585722 11.490145 7.752046 32 H 6.804141 8.042623 7.147501 9.022789 7.256845 33 H 5.687869 7.593088 7.199472 11.312843 8.078825 34 H 2.488033 4.243604 3.227804 7.126634 3.828783 35 H 2.120851 4.259243 4.328788 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818142 2.734784 2.724680 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673665 3.405601 39 H 6.185307 5.879677 4.636446 2.673585 3.405832 40 H 3.776387 4.027539 2.685848 4.597476 2.150748 41 H 4.924712 7.180036 6.336579 9.862514 6.983319 42 H 7.639926 10.041114 9.638479 13.991997 10.646735 43 H 6.488473 8.720478 8.631206 13.624320 9.850667 44 H 3.342568 5.069297 4.941294 9.816897 6.063086 45 H 2.572014 3.923584 3.506233 8.053264 4.429928 46 H 2.756916 4.791068 4.173854 8.553428 5.068261 47 H 2.695012 4.494715 4.395699 9.426670 5.581024 48 H 3.437686 5.711738 5.399026 10.228924 6.520763 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386967 0.000000 26 C 8.038036 9.086326 9.047945 7.954698 6.739811 27 C 8.738534 9.656449 9.421638 8.214844 7.122591 28 C 10.120450 11.042316 10.789787 9.564618 8.492876 29 C 10.854573 11.875521 11.751697 10.584799 9.432907 30 C 10.305523 11.423890 11.461379 10.390629 9.153050 31 C 8.942633 10.082175 10.175388 9.153632 7.886727 32 H 8.057296 8.513156 8.222577 7.434667 6.917380 33 H 9.090599 10.065518 10.130575 9.236218 8.169367 34 H 5.154210 6.040914 5.872241 4.756061 3.572900 35 H 6.798308 8.069823 8.394562 7.545696 6.169641 36 H 2.924808 4.245396 5.261252 5.280182 4.283848 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326008 9.129249 8.760780 7.498919 6.507934 42 H 11.933854 12.945193 12.795225 11.608944 10.477294 43 H 11.013723 12.184149 12.307317 11.285669 10.016062 44 H 7.009804 8.170615 8.489903 7.732990 6.498075 45 H 5.365338 6.456609 6.741961 6.029475 4.847013 46 H 6.425045 7.410693 7.279942 6.124915 4.893547 47 H 6.780338 7.934008 8.075699 7.110603 5.798360 48 H 7.825473 8.926284 8.915607 7.805047 6.523255 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444390 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532176 5.462015 6.242881 7.012832 7.067973 33 H 3.045911 3.541839 3.909851 3.885636 3.429392 34 H 3.199681 3.616852 5.002724 5.884063 5.638904 35 H 2.743143 4.022334 4.969868 5.021927 4.066187 36 H 7.287325 8.326286 9.605120 10.008582 9.167336 37 H 8.326601 9.165917 10.529931 11.147992 10.475217 38 H 10.060314 10.675456 12.061573 12.863404 12.365165 39 H 8.191137 8.269020 9.570609 10.685194 10.631328 40 H 5.930232 6.197196 7.547926 8.539865 8.353078 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166415 1.083590 44 H 2.746981 3.991176 4.918362 4.970052 4.035695 45 H 3.457269 4.471156 5.688348 6.113935 5.417753 46 H 3.347301 3.693915 4.799854 5.516137 5.289570 47 H 4.007514 4.730843 5.656445 5.989881 5.435200 48 H 2.667802 3.178173 3.938524 4.280682 3.910523 31 32 33 34 35 31 C 0.000000 32 H 6.374550 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969825 4.927903 0.000000 35 H 2.796880 7.125156 4.719167 3.514311 0.000000 36 H 7.806051 8.863886 8.517278 5.284340 5.202042 37 H 9.093718 8.522247 9.255430 5.683272 6.805670 38 H 11.009819 9.281863 10.905731 7.064990 8.938915 39 H 9.467043 7.469954 9.522390 5.036767 8.088374 40 H 7.143073 6.522884 7.582624 2.782111 5.628258 41 H 3.371854 5.124225 4.131585 3.185925 4.516427 42 H 3.388285 7.770985 4.647652 6.937100 6.028657 43 H 2.134574 7.861061 3.941260 6.556686 4.534347 44 H 2.800188 5.165189 2.693357 3.631603 2.579425 45 H 4.099311 4.605133 3.798213 2.526670 3.094745 46 H 4.288235 7.320817 6.178265 2.622851 3.062951 47 H 4.441874 8.546475 6.759160 3.892485 2.514691 48 H 3.111368 7.776526 5.647424 3.724595 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304492 0.000000 38 H 4.709024 2.464097 0.000000 39 H 6.294608 4.960210 4.302439 0.000000 40 H 4.753928 4.298273 4.959764 2.479108 0.000000 41 H 8.256808 8.866054 10.171232 7.448382 5.535026 42 H 11.070795 12.231075 13.937426 11.670310 9.564919 43 H 9.656349 11.097737 13.092226 11.580603 9.260370 44 H 5.955238 7.009383 8.973249 8.261360 6.070361 45 H 4.829221 5.475311 7.278073 6.601137 4.538535 46 H 5.804298 6.860698 8.437870 6.353032 4.008992 47 H 5.388531 6.968607 8.867231 7.527368 5.132984 48 H 6.710722 8.105313 9.917967 8.070495 5.680445 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528763 0.000000 44 H 4.485549 5.967386 4.507331 0.000000 45 H 4.552389 7.169369 6.066996 1.778024 0.000000 46 H 3.522403 6.479088 6.126367 4.755362 4.377988 47 H 4.895803 6.910301 6.019836 4.914844 4.848757 48 H 3.518339 5.183173 4.621488 4.442039 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870324102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000094 -0.000005 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1362 256. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000002856 -0.000001098 2 9 -0.000001183 -0.000001164 -0.000000362 3 9 0.000000855 0.000002866 0.000000926 4 8 0.000000546 0.000000904 0.000000277 5 7 -0.000002509 0.000000349 0.000000580 6 7 -0.000001975 0.000001932 0.000001535 7 7 -0.000003050 0.000001909 0.000002051 8 7 0.000000569 -0.000000961 -0.000000727 9 7 0.000001143 0.000001278 -0.000000012 10 6 -0.000001997 0.000002134 0.000001103 11 6 -0.000002647 0.000001249 0.000001296 12 6 -0.000001025 -0.000000349 0.000000131 13 6 -0.000000457 -0.000000048 0.000000392 14 6 0.000000898 -0.000000983 -0.000000502 15 6 0.000001580 -0.000000916 -0.000000792 16 6 0.000000316 -0.000001570 -0.000000569 17 6 0.000000061 -0.000002571 -0.000000957 18 6 0.000000462 -0.000001360 -0.000000777 19 6 0.000001272 0.000000851 0.000000197 20 6 0.000000551 -0.000000869 -0.000000576 21 6 0.000000273 -0.000001420 -0.000000519 22 6 0.000000104 -0.000000713 -0.000000594 23 6 0.000001179 0.000000067 -0.000000107 24 6 0.000001113 0.000000942 -0.000000261 25 6 0.000001439 0.000000063 -0.000000274 26 6 0.000000317 0.000000302 -0.000000045 27 6 0.000000531 0.000001291 0.000000606 28 6 0.000000496 0.000001819 0.000000425 29 6 0.000000184 0.000001180 0.000000367 30 6 -0.000000437 0.000000032 0.000000261 31 6 -0.000000538 -0.000000198 -0.000000269 32 1 -0.000002744 0.000002882 0.000001976 33 1 -0.000002473 0.000000859 0.000000947 34 1 0.000000430 0.000000562 -0.000000036 35 1 0.000000099 -0.000001792 -0.000000702 36 1 0.000000023 -0.000003286 -0.000001330 37 1 -0.000000281 -0.000002216 -0.000000777 38 1 0.000000036 -0.000001250 -0.000000460 39 1 0.000001906 0.000001546 0.000000113 40 1 0.000001572 0.000000578 -0.000000194 41 1 0.000000793 0.000002020 0.000000635 42 1 0.000000109 0.000001417 0.000000605 43 1 -0.000000894 -0.000000481 0.000000050 44 1 -0.000001869 -0.000000948 0.000000129 45 1 -0.000001510 -0.000000560 0.000000210 46 1 0.000002292 -0.000000157 -0.000000708 47 1 0.000002321 -0.000001638 -0.000001284 48 1 0.000001953 -0.000000726 -0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000108 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 23 DE= -1.03D-10 DEPred=-5.61D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 2.07D-04 DXMaxT set to 1.06D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00140 0.00282 0.00346 0.00442 0.00705 Eigenvalues --- 0.00895 0.00992 0.01191 0.01419 0.01639 Eigenvalues --- 0.01771 0.01795 0.01885 0.02092 0.02099 Eigenvalues --- 0.02150 0.02160 0.02183 0.02193 0.02205 Eigenvalues --- 0.02210 0.02215 0.02223 0.02233 0.02243 Eigenvalues --- 0.02256 0.02264 0.02270 0.02283 0.02380 Eigenvalues --- 0.02479 0.02491 0.02762 0.03602 0.04469 Eigenvalues --- 0.04808 0.05006 0.05130 0.05509 0.05568 Eigenvalues --- 0.05662 0.05946 0.06720 0.06874 0.07545 Eigenvalues --- 0.07694 0.08524 0.08618 0.09461 0.12758 Eigenvalues --- 0.15285 0.15617 0.15817 0.15965 0.15986 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16012 0.16031 0.16207 0.16980 0.17738 Eigenvalues --- 0.18880 0.20087 0.20968 0.22004 0.22170 Eigenvalues --- 0.22688 0.22927 0.23276 0.23591 0.23934 Eigenvalues --- 0.24551 0.24624 0.24831 0.24928 0.24992 Eigenvalues --- 0.25044 0.25333 0.25586 0.25959 0.26497 Eigenvalues --- 0.27988 0.29286 0.30281 0.30732 0.31151 Eigenvalues --- 0.33194 0.33915 0.34303 0.34554 0.34612 Eigenvalues --- 0.34677 0.34787 0.34969 0.35389 0.35437 Eigenvalues --- 0.35494 0.35508 0.35543 0.35584 0.35605 Eigenvalues --- 0.35692 0.35789 0.36109 0.36288 0.37232 Eigenvalues --- 0.38873 0.39543 0.39938 0.41997 0.42540 Eigenvalues --- 0.43022 0.43857 0.45800 0.46028 0.46588 Eigenvalues --- 0.46874 0.47018 0.47352 0.47527 0.47635 Eigenvalues --- 0.48059 0.49934 0.50210 0.51809 0.52564 Eigenvalues --- 0.53195 0.53833 0.54118 0.56101 0.60109 Eigenvalues --- 0.65210 0.67731 1.29920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.13020286D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40442936D-03 Quartic linear search produced a step of -0.12399. Iteration 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 -0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 -0.00000 -0.00000 -3.11103 D102 0.02612 -0.00000 -0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.792286D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962985 7.948251 6.665624 2 9 0 -2.010525 10.803504 2.889477 3 9 0 2.351573 9.527654 -0.056476 4 8 0 1.106999 8.410719 4.443495 5 7 0 1.133771 11.171674 5.057077 6 7 0 2.183357 10.902668 5.859237 7 7 0 2.699781 12.557982 4.411468 8 7 0 -0.483233 7.355970 6.490840 9 7 0 3.712857 4.223827 12.038474 10 6 0 3.095167 11.758110 5.437205 11 6 0 1.460197 12.154663 4.198924 12 6 0 -0.086810 10.393290 5.138231 13 6 0 -0.044898 9.172972 4.183259 14 6 0 -1.330337 8.308392 4.366551 15 6 0 -1.303955 7.079816 3.447379 16 6 0 -1.463459 7.861265 5.799178 17 6 0 -2.194633 7.256360 8.036290 18 6 0 -0.876047 7.013166 7.769878 19 6 0 2.938092 4.697251 11.319830 20 6 0 0.107404 6.424094 8.696798 21 6 0 -0.143050 6.371294 10.074288 22 6 0 0.779562 5.802847 10.938212 23 6 0 1.975709 5.284919 10.427243 24 6 0 2.242342 5.339685 9.054893 25 6 0 1.310077 5.907223 8.199056 26 6 0 0.061688 9.664241 2.744580 27 6 0 1.175930 9.352367 1.966548 28 6 0 1.266812 9.841267 0.672423 29 6 0 0.287965 10.639870 0.103567 30 6 0 -0.828561 10.957016 0.870751 31 6 0 -0.919292 10.467362 2.162878 32 1 0 4.076030 11.811268 5.887875 33 1 0 0.771434 12.538894 3.458892 34 1 0 0.972240 7.973960 5.304229 35 1 0 -2.195432 8.928863 4.119161 36 1 0 -2.751118 7.052052 8.938919 37 1 0 -1.057148 6.791669 10.479494 38 1 0 0.584306 5.765113 12.003824 39 1 0 3.171267 4.936963 8.667242 40 1 0 1.505688 5.947090 7.133793 41 1 0 1.965934 8.735292 2.374545 42 1 0 0.401508 11.001148 -0.911376 43 1 0 -1.627579 11.577923 0.483179 44 1 0 -0.935355 11.038204 4.904216 45 1 0 -0.170922 10.053439 6.171989 46 1 0 -0.416228 6.479058 3.655959 47 1 0 -2.192001 6.465920 3.611641 48 1 0 -1.283481 7.386435 2.399203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828968 0.000000 3 F 8.713534 5.416118 0.000000 4 O 4.660096 4.226032 4.800651 0.000000 5 N 5.455391 3.836749 5.507656 2.828440 0.000000 6 N 5.988628 5.139840 6.075741 3.061484 1.348130 7 N 7.641842 5.251822 5.409867 4.442721 2.188846 8 N 2.555487 5.214204 7.457860 2.798741 4.385200 9 N 9.343753 12.639359 13.276727 9.055621 10.181560 10 C 7.261214 5.785350 5.975651 4.018121 2.082180 11 C 6.583543 3.947935 5.079780 3.768512 1.345083 12 C 4.072287 2.987616 5.803450 2.416284 1.449926 13 C 4.022102 2.862900 4.883056 1.405567 2.479442 14 C 2.842705 2.978253 5.882707 2.440696 3.840188 15 C 3.723394 3.830972 5.624215 2.928523 5.027618 16 C 1.734033 4.174017 7.184707 2.957538 4.272602 17 C 1.716917 6.253464 9.556131 5.014129 5.940006 18 C 2.539502 6.282676 8.831308 4.117092 5.356477 19 C 8.188610 11.525883 12.373243 8.026626 9.186719 20 C 3.984471 7.575608 9.554486 4.799631 6.069639 21 C 4.696575 8.646008 10.900373 6.117819 7.060193 22 C 6.071608 9.877919 11.714460 7.006394 7.971042 23 C 6.755280 10.156907 11.315937 6.806653 8.012579 24 C 6.293541 9.271060 10.028364 5.655551 7.157064 25 C 4.977576 7.949314 9.074472 4.518072 6.133315 26 C 5.240978 2.369173 3.620518 2.355908 2.961310 27 C 6.417435 3.620924 2.346378 2.650796 3.586506 28 C 7.575826 4.072120 1.344007 4.036458 4.583980 29 C 7.802184 3.615401 2.349706 4.947211 5.053263 30 C 6.869424 2.344325 3.607781 4.795260 4.628407 31 C 5.549533 1.353413 4.062899 3.679246 3.617667 32 H 8.066939 6.859455 6.597269 4.739737 3.123490 33 H 6.730752 3.327929 4.891035 4.257215 2.134192 34 H 4.164139 4.768043 5.749234 0.974568 3.211317 35 H 2.834645 2.249576 6.202399 3.358529 4.122315 36 H 2.452739 7.156648 10.634058 6.077818 6.865300 37 H 4.417635 8.637830 11.406650 6.613481 7.306653 38 H 6.770949 10.732654 12.756599 8.026894 8.819871 39 H 7.120630 9.728815 9.891896 5.845359 7.487076 40 H 4.918624 7.345933 8.076877 3.669622 5.634479 41 H 6.582327 4.511638 2.585811 2.263553 3.718122 42 H 8.834642 4.505934 2.589361 5.990215 6.015623 43 H 7.292493 2.556686 4.508712 5.761354 5.358231 44 H 4.094099 2.295702 6.139555 3.359636 2.079054 45 H 3.531445 3.836877 6.740416 2.705420 2.048342 46 H 4.207444 4.672270 5.544081 2.582972 5.136757 47 H 3.481168 4.401033 6.593434 3.918881 5.940890 48 H 4.619385 3.527793 4.881476 3.307973 5.218759 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482041 6.443313 0.000000 9 N 9.226552 11.342648 7.628482 0.000000 10 C 1.319579 1.359508 5.770089 10.036120 0.000000 11 C 2.201611 1.320761 5.661913 11.376782 2.088952 12 C 2.435770 3.602661 3.348435 10.005653 3.475211 13 C 3.281139 4.363901 2.969606 10.015945 4.256210 14 C 4.615672 5.856866 2.477356 10.048675 5.712437 15 C 5.708993 6.853442 3.164254 10.350458 6.722954 16 C 4.749001 6.427866 1.301753 8.885607 6.008119 17 C 6.099338 8.074764 2.308079 7.753203 7.416399 18 C 5.304595 7.403408 1.381215 6.859983 6.612594 19 C 8.300295 10.467729 6.487942 1.157946 9.191609 20 C 5.693765 7.918905 2.466475 5.385839 6.928448 21 C 6.611518 8.855751 3.731811 4.830907 7.810657 22 C 7.333130 9.587360 4.877085 3.508290 8.431385 23 C 7.243542 9.466322 5.082412 2.596086 8.249597 24 C 6.415799 8.595025 4.250710 3.508462 7.416950 25 C 5.584966 7.778797 2.869291 4.832008 6.711724 26 C 3.966897 4.255794 4.433905 11.371262 4.564702 27 C 4.309452 4.309956 5.216094 11.583678 4.638591 28 C 5.373050 4.838842 6.564551 12.912238 5.451634 29 C 6.065419 5.296604 7.223295 13.976318 6.130133 30 C 5.827486 5.248711 6.683725 13.808633 6.073705 31 C 4.845513 4.746002 5.348099 12.568450 5.338832 32 H 2.099663 2.152073 6.403133 9.773997 1.080750 33 H 3.229925 2.150880 6.134297 12.304533 3.150092 34 H 3.217479 4.979425 1.976957 8.180741 4.341001 35 H 5.108577 6.100742 3.321216 10.943526 6.142663 36 H 6.975724 8.973593 3.350934 7.706431 8.281788 37 H 6.981974 9.175283 4.069051 5.637125 8.205604 38 H 8.167460 10.404912 5.836392 3.487778 9.238015 39 H 6.667121 8.741501 4.893229 3.488135 7.547647 40 H 5.161539 7.248504 2.520742 5.647753 6.258818 41 H 4.109486 4.393239 4.984459 10.807246 4.448874 42 H 7.001849 6.003204 8.298366 14.986517 6.937814 43 H 6.624289 5.926046 7.431447 14.701286 6.846837 44 H 3.264476 3.970736 4.034927 10.905927 4.128856 45 H 2.522227 4.196797 2.734144 9.136944 3.756746 46 H 5.583959 6.872671 2.968167 9.612594 6.585675 47 H 6.624212 7.853819 3.464370 10.531184 7.700266 48 H 6.029486 6.830848 4.169270 11.308449 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435242 2.956885 2.518747 1.506673 2.483358 17 C 7.216408 4.762562 4.810468 3.914174 4.677883 18 C 6.681672 4.355881 4.268419 3.669689 4.344139 19 C 10.416548 8.933480 8.936495 8.922326 9.254570 20 C 7.409477 5.334383 5.286923 4.936468 5.475245 21 C 8.398670 6.367438 6.524052 6.143310 6.765030 22 C 9.285841 7.447318 7.593870 7.342761 7.879357 23 C 9.287147 7.636955 7.628049 7.536797 7.918103 24 C 8.404530 6.804713 6.607448 6.599834 6.859191 25 C 7.419845 5.607561 5.350485 5.236935 5.548565 26 C 3.205174 2.506617 1.523976 2.531176 3.006353 27 C 3.594047 3.568979 2.537009 3.623710 3.675211 28 C 4.222014 4.698986 3.806990 4.768802 4.683464 29 C 4.521136 5.054612 4.348158 5.121301 5.137048 30 C 4.213016 4.367993 3.843131 4.414477 4.679497 31 C 3.557307 3.090508 2.553811 3.112280 3.643264 32 H 3.132580 4.461150 5.181541 6.619166 7.568810 33 H 1.081515 2.856638 3.538438 4.810243 5.840283 34 H 4.351791 2.646187 1.931003 2.508575 3.070578 35 H 4.876040 2.762126 2.165293 1.092967 2.159861 36 H 8.138757 5.719059 5.868409 4.950106 5.679090 37 H 8.633904 6.514777 6.807189 6.304216 7.042342 38 H 10.124723 8.307033 8.553984 8.274181 8.860403 39 H 8.659609 7.269147 6.956550 7.080036 7.201833 40 H 6.866549 5.127087 4.638565 4.612636 4.771458 41 H 3.908482 3.821083 2.739792 3.875014 3.818867 42 H 5.344771 6.099647 5.431097 6.173065 6.106077 43 H 4.865568 5.044486 4.688205 5.085152 5.396682 44 H 2.735432 1.091195 2.189015 2.810155 4.234038 45 H 3.311900 1.091434 2.178566 2.765689 4.189236 46 H 6.002355 4.198435 2.770036 2.164948 1.092005 47 H 6.785665 4.710260 3.502132 2.169575 1.092006 48 H 5.788157 4.239750 2.812234 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430061 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608747 5.702042 0.000000 20 C 3.595730 2.535411 1.474233 4.227893 0.000000 21 C 4.715936 3.024197 2.501917 3.721187 1.401069 22 C 5.973097 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195670 4.263911 1.438140 2.789753 24 C 5.539947 4.939427 3.765124 2.454939 2.421185 25 C 4.155742 3.758943 2.487256 3.722055 1.400473 26 C 3.861006 6.236271 5.758573 10.318895 6.777134 27 C 4.886596 7.252290 6.584915 10.595245 7.417062 28 C 6.136645 8.537558 7.934977 11.942418 8.798403 29 C 6.574809 8.974382 8.560387 12.966975 9.573348 30 C 5.854585 8.179606 7.946959 12.749729 9.092328 31 C 4.506722 6.814250 6.585726 11.490142 7.752047 32 H 6.804140 8.042641 7.147502 9.022764 7.256837 33 H 5.687874 7.593109 7.199477 11.312830 8.078823 34 H 2.488033 4.243606 3.227803 7.126629 3.828779 35 H 2.120851 4.259245 4.328788 9.803532 5.703655 36 H 3.488676 1.079887 2.209991 6.601586 2.936682 37 H 4.818140 2.734786 2.724679 4.588539 2.160855 38 H 6.861839 5.068298 4.649363 2.673665 3.405600 39 H 6.185306 5.879676 4.636446 2.673585 3.405832 40 H 3.776387 4.027538 2.685849 4.597476 2.150748 41 H 4.924710 7.180036 6.336576 9.862504 6.983313 42 H 7.639928 10.041121 9.638480 13.991989 10.646733 43 H 6.488477 8.720490 8.631210 13.624317 9.850668 44 H 3.342573 5.069321 4.941302 9.816893 6.063088 45 H 2.572016 3.923605 3.506239 8.053259 4.429929 46 H 2.756915 4.791057 4.173851 8.553433 5.068261 47 H 2.695010 4.494699 4.395696 9.426676 5.581024 48 H 3.437686 5.711731 5.399025 10.228928 6.520764 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038037 9.086325 9.047941 7.954690 6.739804 27 C 8.738533 9.656446 9.421631 8.214834 7.122582 28 C 10.120449 11.042313 10.789780 9.564607 8.492866 29 C 10.854574 11.875520 11.751691 10.584790 9.432899 30 C 10.305526 11.423891 11.461376 10.390623 9.153045 31 C 8.942636 10.082177 10.175386 9.153627 7.886723 32 H 8.057295 8.513150 8.222556 7.434635 6.917354 33 H 9.090602 10.065517 10.130565 9.236201 8.169354 34 H 5.154209 6.040912 5.872236 4.756054 3.572892 35 H 6.798306 8.069821 8.394560 7.545694 6.169639 36 H 2.924810 4.245396 5.261251 5.280180 4.283846 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129244 8.760771 7.498907 6.507922 42 H 11.933855 12.945191 12.795220 11.608934 10.477286 43 H 11.013727 12.184151 12.307314 11.285663 10.016058 44 H 7.009810 8.170618 8.489900 7.732982 6.498069 45 H 5.365343 6.456611 6.741957 6.029465 4.847005 46 H 6.425044 7.410694 7.279946 6.124921 4.893553 47 H 6.780336 7.934008 8.075704 7.110612 5.798368 48 H 7.825472 8.926285 8.915610 7.805051 6.523259 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824536 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532175 5.462012 6.242879 7.012832 7.067976 33 H 3.045917 3.541845 3.909859 3.885645 3.429401 34 H 3.199681 3.616851 5.002723 5.884062 5.638904 35 H 2.743145 4.022335 4.969871 5.021931 4.066191 36 H 7.287334 8.326290 9.605125 10.008591 9.167349 37 H 8.326605 9.165919 10.529933 11.147997 10.475223 38 H 10.060315 10.675455 12.061572 12.863405 12.365168 39 H 8.191127 8.269006 9.570595 10.685181 10.631318 40 H 5.930223 6.197183 7.547913 8.539854 8.353070 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746980 3.991174 4.918361 4.970052 4.035695 45 H 3.457270 4.471157 5.688350 6.113936 5.417754 46 H 3.347298 3.693911 4.799850 5.516133 5.289566 47 H 4.007514 4.730843 5.656444 5.989881 5.435200 48 H 2.667802 3.178173 3.938524 4.280681 3.910521 31 32 33 34 35 31 C 0.000000 32 H 6.374553 0.000000 33 H 2.971440 4.165303 0.000000 34 H 4.434303 4.969817 4.927902 0.000000 35 H 2.796883 7.125155 4.719171 3.514310 0.000000 36 H 7.806065 8.863913 8.517306 5.284343 5.202045 37 H 9.093725 8.522256 9.255440 5.683273 6.805669 38 H 11.009822 9.281862 10.905733 7.064990 8.938914 39 H 9.467034 7.469909 9.522367 5.036757 8.088372 40 H 7.143066 6.522849 7.582606 2.782099 5.628256 41 H 3.371854 5.124219 4.131589 3.185923 4.516428 42 H 3.388285 7.770985 4.647661 6.937099 6.028661 43 H 2.134573 7.861065 3.941269 6.556686 4.534351 44 H 2.800189 5.165190 2.693356 3.631601 2.579423 45 H 4.099313 4.605136 3.798213 2.526670 3.094740 46 H 4.288232 7.320812 6.178267 2.622855 3.062951 47 H 4.441874 8.546473 6.759164 3.892488 2.514692 48 H 3.111366 7.776525 5.647429 3.724599 2.483746 36 37 38 39 40 36 H 0.000000 37 H 2.304497 0.000000 38 H 4.709025 2.464097 0.000000 39 H 6.294605 4.960210 4.302440 0.000000 40 H 4.753927 4.298274 4.959765 2.479107 0.000000 41 H 8.256808 8.866053 10.171228 7.448367 5.535011 42 H 11.070804 12.231079 13.937427 11.670296 9.564908 43 H 9.656365 11.097744 13.092229 11.580594 9.260363 44 H 5.955269 7.009395 8.973255 8.261347 6.070350 45 H 4.829248 5.475321 7.278078 6.601124 4.538523 46 H 5.804283 6.860695 8.437870 6.353041 4.009000 47 H 5.388510 6.968601 8.867229 7.527380 5.132996 48 H 6.710711 8.105311 9.917967 8.070502 5.680451 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485546 5.967385 4.507332 0.000000 45 H 4.552389 7.169371 6.066998 1.778024 0.000000 46 H 3.522400 6.479084 6.126363 4.755360 4.377988 47 H 4.895802 6.910301 6.019836 4.914844 4.848756 48 H 3.518341 5.183172 4.621485 4.442038 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358659 0.0722458 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867048458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000012 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2774 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 21. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2222 1143. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000181 -0.000002794 -0.000001178 2 9 -0.000000983 -0.000001355 -0.000000291 3 9 0.000001013 0.000002824 0.000000867 4 8 0.000000493 0.000000897 0.000000239 5 7 -0.000002039 0.000001011 0.000001061 6 7 -0.000002036 0.000001225 0.000000913 7 7 -0.000002899 0.000002349 0.000001685 8 7 0.000000582 -0.000001071 -0.000000629 9 7 0.000001259 0.000001287 0.000000158 10 6 -0.000002666 0.000002194 0.000001716 11 6 -0.000002491 0.000000754 0.000000976 12 6 -0.000001249 -0.000000178 0.000000216 13 6 -0.000000178 0.000000039 -0.000000003 14 6 0.000000582 -0.000001037 -0.000000591 15 6 0.000001810 -0.000000909 -0.000000827 16 6 0.000000125 -0.000001578 -0.000000804 17 6 0.000000213 -0.000002427 -0.000001108 18 6 0.000000395 -0.000001566 -0.000000639 19 6 0.000001268 0.000000719 0.000000099 20 6 0.000000653 -0.000000858 -0.000000499 21 6 0.000000203 -0.000001483 -0.000000634 22 6 0.000000340 -0.000000766 -0.000000449 23 6 0.000000919 0.000000258 -0.000000204 24 6 0.000001334 0.000000709 -0.000000139 25 6 0.000001286 0.000000252 -0.000000232 26 6 0.000000007 0.000000401 0.000000115 27 6 0.000000401 0.000001449 0.000000519 28 6 0.000000557 0.000001764 0.000000617 29 6 0.000000028 0.000001141 0.000000424 30 6 -0.000000482 0.000000068 0.000000187 31 6 -0.000000421 -0.000000299 0.000000071 32 1 -0.000002751 0.000002921 0.000001962 33 1 -0.000002532 0.000000820 0.000001036 34 1 0.000000502 0.000000497 0.000000074 35 1 0.000000103 -0.000001764 -0.000000753 36 1 0.000000064 -0.000003186 -0.000001331 37 1 -0.000000238 -0.000002186 -0.000000830 38 1 0.000000093 -0.000001213 -0.000000510 39 1 0.000001819 0.000001538 0.000000151 40 1 0.000001503 0.000000542 -0.000000182 41 1 0.000000846 0.000001985 0.000000585 42 1 0.000000116 0.000001449 0.000000547 43 1 -0.000000825 -0.000000487 0.000000027 44 1 -0.000001849 -0.000000917 0.000000180 45 1 -0.000001463 -0.000000565 0.000000158 46 1 0.000002237 -0.000000193 -0.000000725 47 1 0.000002273 -0.000001629 -0.000001253 48 1 0.000001897 -0.000000632 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003186 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000072 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 24 Trust test= 0.00D+00 RLast= 5.39D-05 DXMaxT set to 1.06D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00211 0.00270 0.00293 0.00379 0.00717 Eigenvalues --- 0.00856 0.00992 0.01178 0.01374 0.01645 Eigenvalues --- 0.01771 0.01801 0.01884 0.02091 0.02099 Eigenvalues --- 0.02150 0.02159 0.02184 0.02193 0.02204 Eigenvalues --- 0.02209 0.02213 0.02222 0.02233 0.02244 Eigenvalues --- 0.02249 0.02264 0.02267 0.02281 0.02370 Eigenvalues --- 0.02475 0.02500 0.02769 0.03574 0.04459 Eigenvalues --- 0.04803 0.04961 0.05121 0.05474 0.05571 Eigenvalues --- 0.05662 0.05945 0.06751 0.06915 0.07393 Eigenvalues --- 0.07678 0.08507 0.08646 0.09434 0.12745 Eigenvalues --- 0.15394 0.15571 0.15749 0.15969 0.15989 Eigenvalues --- 0.15999 0.16001 0.16001 0.16004 0.16010 Eigenvalues --- 0.16023 0.16031 0.16222 0.17012 0.17698 Eigenvalues --- 0.18835 0.20010 0.20902 0.22012 0.22167 Eigenvalues --- 0.22707 0.22908 0.23142 0.23563 0.24012 Eigenvalues --- 0.24534 0.24626 0.24861 0.24975 0.24987 Eigenvalues --- 0.25075 0.25267 0.25671 0.25935 0.26630 Eigenvalues --- 0.27736 0.29297 0.30358 0.30687 0.31112 Eigenvalues --- 0.33194 0.33901 0.34384 0.34579 0.34614 Eigenvalues --- 0.34683 0.34876 0.34938 0.35388 0.35457 Eigenvalues --- 0.35494 0.35507 0.35544 0.35585 0.35615 Eigenvalues --- 0.35664 0.35793 0.36109 0.36270 0.37435 Eigenvalues --- 0.38876 0.39569 0.39992 0.41993 0.42551 Eigenvalues --- 0.43038 0.43807 0.45804 0.45955 0.46576 Eigenvalues --- 0.46868 0.46980 0.47312 0.47504 0.47664 Eigenvalues --- 0.48071 0.49867 0.50145 0.51277 0.52381 Eigenvalues --- 0.53052 0.53745 0.54092 0.56082 0.60180 Eigenvalues --- 0.65200 0.68246 1.30011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.29779809D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11079389D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00001 0.00001 2.13724 A41 2.15781 -0.00000 0.00000 -0.00001 -0.00001 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10938 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 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0.00000 2.12317 A78 2.07887 -0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12091 0.00000 0.00000 0.00002 0.00002 3.12093 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11269 D5 1.23917 -0.00000 0.00000 0.00003 0.00003 1.23920 D6 -0.88046 0.00000 0.00000 0.00003 0.00003 -0.88043 D7 -2.97874 -0.00000 0.00000 0.00003 0.00003 -2.97871 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-6.652457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962941 7.948373 6.665666 2 9 0 -2.010535 10.803467 2.889448 3 9 0 2.351613 9.527668 -0.056454 4 8 0 1.107019 8.410752 4.443517 5 7 0 1.133727 11.171720 5.057066 6 7 0 2.183321 10.902748 5.859226 7 7 0 2.699696 12.558071 4.411451 8 7 0 -0.483228 7.355942 6.490835 9 7 0 3.712815 4.223683 12.038437 10 6 0 3.095106 11.758214 5.437191 11 6 0 1.460124 12.154714 4.198908 12 6 0 -0.086833 10.393304 5.138226 13 6 0 -0.044891 9.172980 4.183263 14 6 0 -1.330315 8.308376 4.366552 15 6 0 -1.303896 7.079785 3.447401 16 6 0 -1.463443 7.861275 5.799185 17 6 0 -2.194596 7.256473 8.036331 18 6 0 -0.876031 7.013194 7.769891 19 6 0 2.938060 4.697137 11.319802 20 6 0 0.107408 6.424086 8.696802 21 6 0 -0.143010 6.371344 10.074300 22 6 0 0.779591 5.802863 10.938214 23 6 0 1.975689 5.284842 10.427226 24 6 0 2.242286 5.339548 9.054867 25 6 0 1.310033 5.907122 8.199040 26 6 0 0.061700 9.664239 2.744581 27 6 0 1.175954 9.352377 1.966561 28 6 0 1.266839 9.841269 0.672433 29 6 0 0.287983 10.639849 0.103562 30 6 0 -0.828555 10.956982 0.870733 31 6 0 -0.919289 10.467337 2.162863 32 1 0 4.075967 11.811403 5.887860 33 1 0 0.771350 12.538923 3.458875 34 1 0 0.972252 7.973973 5.304240 35 1 0 -2.195419 8.928826 4.119140 36 1 0 -2.751070 7.052219 8.938979 37 1 0 -1.057068 6.791791 10.479520 38 1 0 0.584364 5.765174 12.003834 39 1 0 3.171173 4.936753 8.667200 40 1 0 1.505615 5.946944 7.133770 41 1 0 1.965965 8.735320 2.374571 42 1 0 0.401529 11.001120 -0.911383 43 1 0 -1.627581 11.577871 0.483148 44 1 0 -0.935396 11.038194 4.904207 45 1 0 -0.170936 10.053457 6.171986 46 1 0 -0.416160 6.479048 3.656004 47 1 0 -2.191932 6.465874 3.611664 48 1 0 -1.283414 7.386385 2.399221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828918 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660076 4.226033 4.800651 0.000000 5 N 5.455295 3.836739 5.507653 2.828445 0.000000 6 N 5.988546 5.139832 6.075725 3.061487 1.348130 7 N 7.641744 5.251800 5.409869 4.442736 2.188846 8 N 2.555487 5.214219 7.457862 2.798754 4.385247 9 N 9.343752 12.639394 13.276729 9.055636 10.181672 10 C 7.261128 5.785335 5.975638 4.018132 2.082181 11 C 6.583441 3.947914 5.079786 3.768524 1.345083 12 C 4.072193 2.987618 5.803451 2.416281 1.449926 13 C 4.022064 2.862901 4.883056 1.405567 2.479442 14 C 2.842709 2.978256 5.882707 2.440697 3.840189 15 C 3.723453 3.830986 5.624222 2.928520 5.027619 16 C 1.734032 4.174012 7.184708 2.957539 4.272597 17 C 1.716917 6.253435 9.556124 5.014114 5.939942 18 C 2.539501 6.282674 8.831305 4.117089 5.356481 19 C 8.188610 11.525915 12.373244 8.026640 9.186822 20 C 3.984471 7.575620 9.554484 4.799635 6.069681 21 C 4.696576 8.646008 10.900353 6.117800 7.060191 22 C 6.071608 9.877928 11.714442 7.006382 7.971068 23 C 6.755280 10.156933 11.315937 6.806664 8.012668 24 C 6.293539 9.271099 10.028383 5.655588 7.157202 25 C 4.977575 7.949347 9.074492 4.518111 6.133438 26 C 5.240949 2.369174 3.620518 2.355908 2.961306 27 C 6.417419 3.620925 2.346378 2.650796 3.586504 28 C 7.575812 4.072120 1.344007 4.036458 4.583975 29 C 7.802164 3.615401 2.349706 4.947211 5.053254 30 C 6.869394 2.344324 3.607781 4.795260 4.628396 31 C 5.549498 1.353413 4.062898 3.679246 3.617658 32 H 8.066859 6.859441 6.597251 4.739748 3.123490 33 H 6.730645 3.327903 4.891055 4.257228 2.134192 34 H 4.164118 4.768047 5.749229 0.974567 3.211347 35 H 2.834638 2.249578 6.202394 3.358529 4.122317 36 H 2.452740 7.156610 10.634050 6.077799 6.865215 37 H 4.417637 8.637814 11.406615 6.613444 7.306597 38 H 6.770950 10.732657 12.756570 8.026870 8.819871 39 H 7.120628 9.728867 9.891932 5.845417 7.487260 40 H 4.918621 7.345978 8.076919 3.669699 5.634650 41 H 6.582316 4.511638 2.585812 2.263552 3.718123 42 H 8.834625 4.505934 2.589361 5.990215 6.015613 43 H 7.292459 2.556685 4.508712 5.761354 5.358219 44 H 4.093979 2.295708 6.139566 3.359635 2.079054 45 H 3.531344 3.836886 6.740413 2.705412 2.048342 46 H 4.207502 4.672283 5.544095 2.582969 5.136759 47 H 3.481262 4.401047 6.593442 3.918878 5.940891 48 H 4.619437 3.527815 4.881481 3.307967 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258935 0.000000 8 N 4.482103 6.443367 0.000000 9 N 9.226695 11.342810 7.628480 0.000000 10 C 1.319579 1.359508 5.770151 10.036293 0.000000 11 C 2.201611 1.320761 5.661957 11.376911 2.088953 12 C 2.435770 3.602661 3.348469 10.005722 3.475212 13 C 3.281140 4.363905 2.969622 10.015969 4.256213 14 C 4.615678 5.856869 2.477351 10.048667 5.712443 15 C 5.708995 6.853449 3.164214 10.350391 6.722959 16 C 4.749006 6.427863 1.301754 8.885605 6.008124 17 C 6.099284 8.074700 2.308080 7.753203 7.416344 18 C 5.304612 7.403418 1.381215 6.859982 6.612612 19 C 8.300430 10.467876 6.487941 1.157946 9.191768 20 C 5.693826 7.918961 2.466474 5.385839 6.928515 21 C 6.611526 8.855756 3.731810 4.830907 7.810669 22 C 7.333171 9.587401 4.877084 3.508291 8.431434 23 C 7.243659 9.466446 5.082411 2.596086 8.249733 24 C 6.415979 8.595208 4.250709 3.508462 7.417153 25 C 5.585126 7.778952 2.869290 4.832008 6.711898 26 C 3.966888 4.255790 4.433915 11.371282 4.564694 27 C 4.309440 4.309959 5.216100 11.583689 4.638584 28 C 5.373034 4.838838 6.564555 12.912247 5.451619 29 C 6.065401 5.296588 7.223301 13.976334 6.130112 30 C 5.827470 5.248688 6.683733 13.808656 6.073683 31 C 4.845501 4.745985 5.348110 12.568476 5.338816 32 H 2.099663 2.152073 6.403200 9.774200 1.080750 33 H 3.229925 2.150880 6.134333 12.304646 3.150092 34 H 3.217517 4.979466 1.976966 8.180757 4.341044 35 H 5.108585 6.100739 3.321220 10.943531 6.142667 36 H 6.975648 8.973503 3.350934 7.706430 8.281708 37 H 6.981920 9.175223 4.069050 5.637126 8.205546 38 H 8.167468 10.404919 5.836390 3.487778 9.238028 39 H 6.667358 8.741749 4.893229 3.488135 7.547919 40 H 5.161757 7.248713 2.520741 5.647754 6.259051 41 H 4.109478 4.393252 4.984462 10.807250 4.448875 42 H 7.001829 6.003185 8.298371 14.986531 6.937790 43 H 6.624273 5.926018 7.431456 14.701314 6.846812 44 H 3.264476 3.970734 4.034950 10.905992 4.128855 45 H 2.522229 4.196797 2.734187 9.137015 3.756748 46 H 5.583960 6.872683 2.968116 9.612507 6.585682 47 H 6.624215 7.853824 3.464321 10.531095 7.700272 48 H 6.029486 6.830855 4.169237 11.308381 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550130 0.000000 14 C 4.754889 2.547283 1.559952 0.000000 15 C 5.827476 3.914018 2.551088 1.534592 0.000000 16 C 5.435233 2.956872 2.518743 1.506672 2.483359 17 C 7.216340 4.762498 4.810443 3.914175 4.677910 18 C 6.681675 4.355874 4.268415 3.669686 4.344125 19 C 10.416664 8.933543 8.936518 8.922319 9.254507 20 C 7.409520 5.334405 5.286931 4.936463 5.475210 21 C 8.398669 6.367429 6.524040 6.143304 6.765008 22 C 9.285870 7.447328 7.593867 7.342755 7.879323 23 C 9.287244 7.637009 7.628068 7.536790 7.918046 24 C 8.404677 6.804801 6.607488 6.599827 6.859118 25 C 7.419972 5.607641 5.350524 5.236929 5.548498 26 C 3.205172 2.506618 1.523977 2.531177 3.006361 27 C 3.594053 3.568980 2.537009 3.623711 3.675217 28 C 4.222015 4.698987 3.806990 4.768803 4.683473 29 C 4.521127 5.054613 4.348158 5.121303 5.137061 30 C 4.212999 4.367995 3.843131 4.414479 4.679512 31 C 3.557292 3.090510 2.553812 3.112283 3.643278 32 H 3.132580 4.461151 5.181544 6.619175 7.568817 33 H 1.081515 2.856638 3.538441 4.810239 5.840288 34 H 4.351824 2.646201 1.931006 2.508565 3.070549 35 H 4.876035 2.762131 2.165294 1.092967 2.159861 36 H 8.138666 5.718979 5.868378 4.950107 5.679128 37 H 8.633845 6.514727 6.807159 6.304211 7.042340 38 H 10.124725 8.307025 8.553971 8.274174 8.860376 39 H 8.659809 7.269265 6.956606 7.080029 7.201745 40 H 6.866724 5.127202 4.638627 4.612630 4.771372 41 H 3.908495 3.821083 2.739791 3.875014 3.818868 42 H 5.344762 6.099648 5.431097 6.173067 6.106091 43 H 4.865547 5.044487 4.688205 5.085154 5.396698 44 H 2.735430 1.091195 2.189014 2.810149 4.234038 45 H 3.311899 1.091435 2.178565 2.765693 4.189234 46 H 6.002363 4.198432 2.770038 2.164948 1.092005 47 H 6.785667 4.710259 3.502133 2.169575 1.092006 48 H 5.788164 4.239754 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608747 5.702041 0.000000 20 C 3.595729 2.535411 1.474233 4.227892 0.000000 21 C 4.715935 3.024198 2.501918 3.721187 1.401068 22 C 5.973096 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539945 4.939426 3.765123 2.454939 2.421185 25 C 4.155741 3.758942 2.487256 3.722055 1.400474 26 C 3.861004 6.236251 5.758570 10.318914 6.777139 27 C 4.886595 7.252278 6.584912 10.595254 7.417063 28 C 6.136645 8.537546 7.934974 11.942426 8.798404 29 C 6.574808 8.974367 8.560384 12.966988 9.573350 30 C 5.854582 8.179587 7.946956 12.749750 9.092334 31 C 4.506718 6.814227 6.585723 11.490166 7.752055 32 H 6.804149 8.042592 7.147527 9.022950 7.256914 33 H 5.687860 7.593038 7.199473 11.312932 8.078857 34 H 2.488028 4.243590 3.227799 7.126644 3.828784 35 H 2.120851 4.259243 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601586 2.936682 37 H 4.818139 2.734789 2.724680 4.588540 2.160855 38 H 6.861838 5.068300 4.649363 2.673666 3.405600 39 H 6.185305 5.879674 4.636446 2.673585 3.405832 40 H 3.776385 4.027536 2.685848 4.597476 2.150748 41 H 4.924711 7.180027 6.336571 9.862507 6.983311 42 H 7.639927 10.041108 9.638478 13.992001 10.646735 43 H 6.488473 8.720468 8.631207 13.624341 9.850675 44 H 3.342549 5.069241 4.941285 9.816951 6.063102 45 H 2.572007 3.923532 3.506232 8.053324 4.429955 46 H 2.756915 4.791085 4.173831 8.553351 5.068214 47 H 2.695012 4.494746 4.395681 9.426593 5.580981 48 H 3.437687 5.711755 5.399013 10.228865 6.520731 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417321 2.792009 2.407311 1.386966 0.000000 26 C 8.038025 9.086320 9.047956 7.954723 6.739835 27 C 8.738516 9.656434 9.421638 8.214861 7.122608 28 C 10.120433 11.042300 10.789786 9.564632 8.492890 29 C 10.854562 11.875513 11.751702 10.584817 9.432924 30 C 10.305518 11.423890 11.461393 10.390654 9.153072 31 C 8.942629 10.082178 10.175405 9.153661 7.886753 32 H 8.057313 8.513209 8.222714 7.434866 6.917548 33 H 9.090596 10.065539 10.130649 9.236329 8.169463 34 H 5.154193 6.040903 5.872249 4.756089 3.572931 35 H 6.798311 8.069827 8.394565 7.545697 6.169641 36 H 2.924812 4.245398 5.261251 5.280178 4.283844 37 H 1.084657 2.135812 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397764 3.875780 3.392079 2.145280 1.083807 41 H 8.325982 9.129226 8.760773 7.498931 6.507947 42 H 11.933842 12.945183 12.795229 11.608959 10.477309 43 H 11.013722 12.184154 12.307334 11.285695 10.016085 44 H 7.009795 8.170625 8.489948 7.733059 6.498136 45 H 5.365332 6.456623 6.742014 6.029559 4.847093 46 H 6.425009 7.410643 7.279871 6.124828 4.893467 47 H 6.780317 7.933970 8.075630 7.110511 5.798274 48 H 7.825451 8.926250 8.915554 7.804981 6.523196 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462003 6.242861 7.012808 7.067952 33 H 3.045920 3.541861 3.909873 3.885646 3.429390 34 H 3.199681 3.616848 5.002720 5.884060 5.638903 35 H 2.743143 4.022332 4.969867 5.021928 4.066188 36 H 7.287310 8.326275 9.605111 10.008572 9.167324 37 H 8.326577 9.165885 10.529901 11.147969 10.475201 38 H 10.060301 10.675432 12.061549 12.863389 12.365159 39 H 8.191176 8.269051 9.570635 10.685223 10.631364 40 H 5.930274 6.197233 7.547957 8.539895 8.353111 41 H 2.150819 1.082289 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874681 3.380723 2.166416 1.083590 44 H 2.746987 3.991183 4.918372 4.970063 4.035706 45 H 3.457270 4.471155 5.688348 6.113938 5.417758 46 H 3.347309 3.693922 4.799865 5.516151 5.289584 47 H 4.007521 4.730848 5.656453 5.989894 5.435214 48 H 2.667813 3.178178 3.938533 4.280698 3.910542 31 32 33 34 35 31 C 0.000000 32 H 6.374536 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434303 4.969862 4.927930 0.000000 35 H 2.796882 7.125161 4.719160 3.514306 0.000000 36 H 7.806036 8.863836 8.517212 5.284325 5.202042 37 H 9.093702 8.522200 9.255382 5.683241 6.805674 38 H 11.009815 9.281881 10.905731 7.064971 8.938920 39 H 9.467083 7.470221 9.522541 5.036811 8.088375 40 H 7.143111 6.523104 7.582756 2.782176 5.628256 41 H 3.371854 5.124217 4.131611 3.185917 4.516424 42 H 3.388285 7.770957 4.647662 6.937097 6.028658 43 H 2.134573 7.861038 3.941249 6.556686 4.534349 44 H 2.800197 5.165190 2.693354 3.631610 2.579423 45 H 4.099317 4.605138 3.798212 2.526681 3.094754 46 H 4.288247 7.320820 6.178278 2.622817 3.062951 47 H 4.441887 8.546480 6.759165 3.892460 2.514693 48 H 3.111386 7.776527 5.647440 3.724571 2.483748 36 37 38 39 40 36 H 0.000000 37 H 2.304503 0.000000 38 H 4.709028 2.464097 0.000000 39 H 6.294603 4.960211 4.302440 0.000000 40 H 4.753923 4.298273 4.959765 2.479108 0.000000 41 H 8.256797 8.866015 10.171199 7.448410 5.535064 42 H 11.070787 12.231052 13.937410 11.670336 9.564946 43 H 9.656336 11.097725 13.092225 11.580639 9.260401 44 H 5.955170 7.009340 8.973244 8.261453 6.070445 45 H 4.829158 5.475266 7.278070 6.601246 4.538645 46 H 5.804322 6.860681 8.437828 6.352930 4.008891 47 H 5.388573 6.968615 8.867205 7.527254 5.132872 48 H 6.710746 8.105308 9.917939 8.070416 5.680372 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967398 4.507342 0.000000 45 H 4.552383 7.169373 6.067004 1.778024 0.000000 46 H 3.522407 6.479103 6.126381 4.755357 4.377979 47 H 4.895803 6.910315 6.019852 4.914841 4.848755 48 H 3.518337 5.183189 4.621509 4.442047 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722451 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8862091105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000058 0.000034 -0.000031 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2402 625. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 -0.000002946 -0.000001246 2 9 -0.000000866 -0.000001411 -0.000000150 3 9 0.000001094 0.000002765 0.000000863 4 8 0.000000303 0.000000770 0.000000221 5 7 -0.000001672 0.000000868 0.000000881 6 7 -0.000002086 0.000001104 0.000001284 7 7 -0.000002790 0.000002206 0.000001293 8 7 0.000000577 -0.000000875 -0.000000459 9 7 0.000001457 0.000001227 0.000000313 10 6 -0.000003006 0.000002197 0.000001680 11 6 -0.000002405 0.000001299 0.000001182 12 6 -0.000001530 -0.000000169 0.000000252 13 6 0.000000031 -0.000000122 -0.000000161 14 6 0.000000330 -0.000001162 -0.000000718 15 6 0.000001965 -0.000000725 -0.000000913 16 6 0.000000684 -0.000001390 -0.000000776 17 6 0.000000321 -0.000002602 -0.000001200 18 6 0.000000421 -0.000001520 -0.000000536 19 6 0.000000891 0.000000858 -0.000000215 20 6 0.000000663 -0.000000899 -0.000000631 21 6 0.000000182 -0.000001378 -0.000000669 22 6 0.000000576 -0.000000993 -0.000000340 23 6 0.000000954 0.000000288 -0.000000161 24 6 0.000001555 0.000000665 0.000000130 25 6 0.000000996 0.000000288 -0.000000239 26 6 -0.000000281 0.000000379 0.000000292 27 6 0.000000447 0.000001521 0.000000390 28 6 0.000000492 0.000001843 0.000000601 29 6 0.000000015 0.000001050 0.000000514 30 6 -0.000000458 0.000000110 0.000000128 31 6 -0.000000408 -0.000000393 0.000000117 32 1 -0.000002803 0.000002863 0.000001908 33 1 -0.000002595 0.000000759 0.000001078 34 1 0.000000519 0.000000507 0.000000121 35 1 0.000000113 -0.000001679 -0.000000818 36 1 0.000000007 -0.000003203 -0.000001342 37 1 -0.000000263 -0.000002261 -0.000000866 38 1 0.000000078 -0.000001230 -0.000000576 39 1 0.000001766 0.000001618 0.000000162 40 1 0.000001496 0.000000595 -0.000000166 41 1 0.000000860 0.000001954 0.000000530 42 1 0.000000099 0.000001457 0.000000538 43 1 -0.000000767 -0.000000492 0.000000028 44 1 -0.000001859 -0.000000836 0.000000151 45 1 -0.000001410 -0.000000555 0.000000134 46 1 0.000002251 -0.000000230 -0.000000663 47 1 0.000002238 -0.000001583 -0.000001231 48 1 0.000001874 -0.000000539 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003203 RMS 0.000001232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000101 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 25 DE= 9.09D-13 DEPred=-6.65D-11 R=-1.37D-02 Trust test=-1.37D-02 RLast= 2.24D-04 DXMaxT set to 5.30D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00277 0.00319 0.00415 0.00703 Eigenvalues --- 0.00814 0.00988 0.01224 0.01400 0.01642 Eigenvalues --- 0.01756 0.01796 0.01885 0.02090 0.02099 Eigenvalues --- 0.02150 0.02159 0.02183 0.02194 0.02203 Eigenvalues --- 0.02209 0.02214 0.02222 0.02233 0.02244 Eigenvalues --- 0.02255 0.02264 0.02267 0.02281 0.02365 Eigenvalues --- 0.02476 0.02506 0.02769 0.03580 0.04457 Eigenvalues --- 0.04771 0.04979 0.05147 0.05509 0.05570 Eigenvalues --- 0.05663 0.05947 0.06727 0.06911 0.07559 Eigenvalues --- 0.07752 0.08532 0.08674 0.09435 0.12745 Eigenvalues --- 0.15278 0.15588 0.15769 0.15969 0.15987 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16021 0.16031 0.16202 0.17127 0.17757 Eigenvalues --- 0.18968 0.20015 0.20936 0.22010 0.22020 Eigenvalues --- 0.22662 0.22910 0.23178 0.23572 0.23985 Eigenvalues --- 0.24567 0.24625 0.24836 0.24940 0.24995 Eigenvalues --- 0.25081 0.25234 0.25613 0.25956 0.26741 Eigenvalues --- 0.27771 0.29296 0.30431 0.30704 0.31220 Eigenvalues --- 0.33189 0.33926 0.34470 0.34598 0.34636 Eigenvalues --- 0.34697 0.34880 0.34970 0.35388 0.35442 Eigenvalues --- 0.35495 0.35510 0.35543 0.35580 0.35615 Eigenvalues --- 0.35651 0.35791 0.36111 0.36341 0.37716 Eigenvalues --- 0.38856 0.39593 0.39984 0.42004 0.42543 Eigenvalues --- 0.42962 0.43745 0.45788 0.45987 0.46519 Eigenvalues --- 0.46831 0.46992 0.47368 0.47546 0.47633 Eigenvalues --- 0.48080 0.49956 0.50291 0.51253 0.52435 Eigenvalues --- 0.53154 0.53726 0.54093 0.56109 0.60207 Eigenvalues --- 0.64947 0.68192 1.29905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.12621484D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73659 0.26341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 -0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 -0.00000 0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.477219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962952 7.948346 6.665658 2 9 0 -2.010532 10.803478 2.889458 3 9 0 2.351597 9.527658 -0.056463 4 8 0 1.107012 8.410744 4.443512 5 7 0 1.133743 11.171708 5.057066 6 7 0 2.183332 10.902726 5.859229 7 7 0 2.699729 12.558037 4.411446 8 7 0 -0.483230 7.355952 6.490839 9 7 0 3.712827 4.223722 12.038448 10 6 0 3.095127 11.758181 5.437191 11 6 0 1.460152 12.154694 4.198904 12 6 0 -0.086825 10.393304 5.138226 13 6 0 -0.044893 9.172979 4.183263 14 6 0 -1.330322 8.308384 4.366554 15 6 0 -1.303915 7.079798 3.447397 16 6 0 -1.463447 7.861276 5.799186 17 6 0 -2.194606 7.256447 8.036323 18 6 0 -0.876036 7.013188 7.769890 19 6 0 2.938069 4.697167 11.319811 20 6 0 0.107406 6.424089 8.696803 21 6 0 -0.143034 6.371303 10.074296 22 6 0 0.779570 5.802831 10.938212 23 6 0 1.975695 5.284862 10.427232 24 6 0 2.242314 5.339612 9.054879 25 6 0 1.310057 5.907177 8.199049 26 6 0 0.061695 9.664239 2.744581 27 6 0 1.175945 9.352372 1.966557 28 6 0 1.266828 9.841264 0.672429 29 6 0 0.287975 10.639850 0.103562 30 6 0 -0.828559 10.956989 0.870738 31 6 0 -0.919291 10.467344 2.162867 32 1 0 4.075989 11.811360 5.887861 33 1 0 0.771384 12.538907 3.458868 34 1 0 0.972247 7.973970 5.304238 35 1 0 -2.195423 8.928841 4.119149 36 1 0 -2.751084 7.052182 8.938965 37 1 0 -1.057114 6.791708 10.479510 38 1 0 0.584325 5.765108 12.003827 39 1 0 3.171221 4.936858 8.667218 40 1 0 1.505657 5.947032 7.133784 41 1 0 1.965954 8.735309 2.374563 42 1 0 0.401519 11.001122 -0.911383 43 1 0 -1.627583 11.577883 0.483156 44 1 0 -0.935382 11.038201 4.904209 45 1 0 -0.170930 10.053457 6.171986 46 1 0 -0.416180 6.479056 3.655990 47 1 0 -2.191953 6.465890 3.611663 48 1 0 -1.283440 7.386403 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828930 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660081 4.226031 4.800652 0.000000 5 N 5.455322 3.836741 5.507654 2.828443 0.000000 6 N 5.988567 5.139833 6.075733 3.061486 1.348130 7 N 7.641772 5.251807 5.409862 4.442726 2.188846 8 N 2.555487 5.214214 7.457862 2.798750 4.385236 9 N 9.343754 12.639384 13.276729 9.055632 10.181644 10 C 7.261150 5.785339 5.975642 4.018126 2.082180 11 C 6.583471 3.947921 5.079777 3.768515 1.345083 12 C 4.072219 2.987615 5.803450 2.416282 1.449926 13 C 4.022074 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723437 3.830979 5.624218 2.928520 5.027618 16 C 1.734032 4.174011 7.184707 2.957538 4.272598 17 C 1.716917 6.253441 9.556126 5.014118 5.939961 18 C 2.539502 6.282674 8.831306 4.117091 5.356483 19 C 8.188611 11.525906 12.373244 8.026637 9.186797 20 C 3.984471 7.575616 9.554485 4.799635 6.069673 21 C 4.696575 8.646017 10.900368 6.117815 7.060215 22 C 6.071608 9.877933 11.714455 7.006394 7.971082 23 C 6.755281 10.156926 11.315938 6.806662 8.012647 24 C 6.293541 9.271080 10.028370 5.655570 7.157148 25 C 4.977577 7.949329 9.074479 4.518090 6.133386 26 C 5.240956 2.369173 3.620518 2.355908 2.961307 27 C 6.417422 3.620924 2.346378 2.650796 3.586505 28 C 7.575815 4.072120 1.344007 4.036458 4.583977 29 C 7.802167 3.615401 2.349706 4.947211 5.053257 30 C 6.869401 2.344325 3.607781 4.795260 4.628399 31 C 5.549506 1.353413 4.062899 3.679245 3.617660 32 H 8.066879 6.859444 6.597258 4.739743 3.123490 33 H 6.730677 3.327912 4.891038 4.257218 2.134192 34 H 4.164123 4.768044 5.749231 0.974567 3.211339 35 H 2.834639 2.249575 6.202395 3.358529 4.122316 36 H 2.452739 7.156618 10.634052 6.077804 6.865239 37 H 4.417635 8.637835 11.406641 6.613471 7.306651 38 H 6.770949 10.732668 12.756591 8.026890 8.819901 39 H 7.120631 9.728839 9.891908 5.845386 7.487180 40 H 4.918625 7.345948 8.076890 3.669654 5.634565 41 H 6.582319 4.511638 2.585811 2.263553 3.718123 42 H 8.834628 4.505935 2.589361 5.990215 6.015617 43 H 7.292467 2.556686 4.508712 5.761354 5.358223 44 H 4.094013 2.295705 6.139563 3.359636 2.079055 45 H 3.531372 3.836881 6.740414 2.705414 2.048341 46 H 4.207489 4.672275 5.544084 2.582968 5.136756 47 H 3.481236 4.401041 6.593437 3.918877 5.940890 48 H 4.619421 3.527803 4.881479 3.307971 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482086 6.443352 0.000000 9 N 9.226657 11.342765 7.628481 0.000000 10 C 1.319579 1.359508 5.770133 10.036245 0.000000 11 C 2.201611 1.320761 5.661945 11.376876 2.088952 12 C 2.435769 3.602661 3.348463 10.005706 3.475211 13 C 3.281139 4.363901 2.969618 10.015964 4.256211 14 C 4.615675 5.856866 2.477353 10.048670 5.712439 15 C 5.708994 6.853442 3.164225 10.350411 6.722955 16 C 4.749003 6.427863 1.301754 8.885607 6.008120 17 C 6.099298 8.074720 2.308079 7.753205 7.416358 18 C 5.304608 7.403417 1.381215 6.859983 6.612607 19 C 8.300394 10.467835 6.487942 1.157946 9.191724 20 C 5.693811 7.918948 2.466475 5.385839 6.928498 21 C 6.611548 8.855780 3.731813 4.830907 7.810690 22 C 7.333181 9.587413 4.877087 3.508290 8.431443 23 C 7.243629 9.466413 5.082412 2.596086 8.249696 24 C 6.415910 8.595135 4.250708 3.508462 7.417073 25 C 5.585059 7.778886 2.869288 4.832008 6.711824 26 C 3.966892 4.255788 4.433912 11.371277 4.564696 27 C 4.309446 4.309953 5.216098 11.583687 4.638586 28 C 5.373042 4.838834 6.564554 12.912245 5.451624 29 C 6.065409 5.296590 7.223299 13.976331 6.130119 30 C 5.827476 5.248694 6.683731 13.808651 6.073691 31 C 4.845505 4.745989 5.348107 12.568469 5.338821 32 H 2.099663 2.152073 6.403180 9.774142 1.080750 33 H 3.229925 2.150880 6.134323 12.304616 3.150092 34 H 3.217507 4.979451 1.976963 8.180753 4.341030 35 H 5.108582 6.100739 3.321220 10.943531 6.142664 36 H 6.975667 8.973529 3.350934 7.706434 8.281729 37 H 6.981974 9.175283 4.069055 5.637125 8.205604 38 H 8.167498 10.404954 5.836394 3.487778 9.238060 39 H 6.667257 8.741640 4.893226 3.488135 7.547802 40 H 5.161652 7.248608 2.520735 5.647754 6.258938 41 H 4.109483 4.393242 4.984461 10.807250 4.448874 42 H 7.001838 6.003188 8.298369 14.986528 6.937799 43 H 6.624278 5.926026 7.431453 14.701307 6.846821 44 H 3.264475 3.970737 4.034947 10.905978 4.128856 45 H 2.522226 4.196797 2.734178 9.136999 3.756745 46 H 5.583958 6.872672 2.968132 9.612535 6.585675 47 H 6.624213 7.853818 3.464332 10.531118 7.700267 48 H 6.029487 6.830849 4.169247 11.308403 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550131 0.000000 14 C 4.754888 2.547283 1.559952 0.000000 15 C 5.827470 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956877 2.518744 1.506673 2.483359 17 C 7.216361 4.762518 4.810450 3.914174 4.677903 18 C 6.681677 4.355880 4.268418 3.669687 4.344129 19 C 10.416634 8.933529 8.936513 8.922322 9.254526 20 C 7.409511 5.334403 5.286931 4.936465 5.475221 21 C 8.398693 6.367451 6.524054 6.143309 6.765012 22 C 9.285883 7.447343 7.593877 7.342760 7.879331 23 C 9.287219 7.636998 7.628065 7.536793 7.918063 24 C 8.404619 6.804767 6.607470 6.599828 6.859142 25 C 7.419917 5.607607 5.350504 5.236929 5.548521 26 C 3.205168 2.506618 1.523976 2.531176 3.006356 27 C 3.594045 3.568980 2.537009 3.623710 3.675213 28 C 4.222009 4.698986 3.806990 4.768802 4.683467 29 C 4.521125 5.054612 4.348157 5.121301 5.137054 30 C 4.213002 4.367994 3.843130 4.414477 4.679504 31 C 3.557295 3.090508 2.553811 3.112280 3.643271 32 H 3.132580 4.461150 5.181542 6.619170 7.568812 33 H 1.081515 2.856638 3.538436 4.810238 5.840280 34 H 4.351812 2.646199 1.931005 2.508567 3.070556 35 H 4.876036 2.762129 2.165293 1.092967 2.159861 36 H 8.138693 5.719002 5.868386 4.950106 5.679118 37 H 8.633902 6.514773 6.807185 6.304219 7.042337 38 H 10.124757 8.307052 8.553989 8.274180 8.860381 39 H 8.659720 7.269213 6.956578 7.080028 7.201775 40 H 6.866634 5.127142 4.638590 4.612627 4.771405 41 H 3.908484 3.821084 2.739791 3.875014 3.818866 42 H 5.344760 6.099647 5.431096 6.173065 6.106084 43 H 4.865552 5.044486 4.688204 5.085152 5.396690 44 H 2.735434 1.091195 2.189015 2.810152 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002353 4.198432 2.770035 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239752 2.812235 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861004 6.236256 5.758571 10.318909 6.777139 27 C 4.886595 7.252281 6.584914 10.595252 7.417063 28 C 6.136644 8.537549 7.934976 11.942425 8.798405 29 C 6.574807 8.974370 8.560385 12.966986 9.573350 30 C 5.854582 8.179591 7.946957 12.749745 9.092333 31 C 4.506718 6.814233 6.585724 11.490160 7.752053 32 H 6.804144 8.042604 7.147519 9.022897 7.256892 33 H 5.687863 7.593061 7.199477 11.312905 8.078850 34 H 2.488028 4.243594 3.227800 7.126641 3.828783 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734782 2.724680 4.588539 2.160855 38 H 6.861841 5.068297 4.649363 2.673666 3.405600 39 H 6.185304 5.879678 4.636446 2.673585 3.405832 40 H 3.776383 4.027541 2.685849 4.597476 2.150748 41 H 4.924710 7.180029 6.336574 9.862508 6.983313 42 H 7.639926 10.041110 9.638478 13.991999 10.646735 43 H 6.488473 8.720473 8.631208 13.624335 9.850674 44 H 3.342557 5.069265 4.941293 9.816939 6.063102 45 H 2.572010 3.923555 3.506238 8.053310 4.429953 46 H 2.756917 4.791080 4.173840 8.553377 5.068230 47 H 2.695011 4.494731 4.395683 9.426614 5.580990 48 H 3.437686 5.711748 5.399017 10.228885 6.520742 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038038 9.086330 9.047953 7.954706 6.739818 27 C 8.738530 9.656446 9.421638 8.214846 7.122592 28 C 10.120447 11.042312 10.789785 9.564618 8.492875 29 C 10.854575 11.875523 11.751700 10.584802 9.432909 30 C 10.305530 11.423899 11.461389 10.390638 9.153056 31 C 8.942641 10.082186 10.175401 9.153644 7.886736 32 H 8.057332 8.513215 8.222669 7.434775 6.917467 33 H 9.090620 10.065553 10.130628 9.236277 8.169414 34 H 5.154207 6.040913 5.872246 4.756072 3.572910 35 H 6.798314 8.069829 8.394565 7.545695 6.169639 36 H 2.924807 4.245395 5.261254 5.280184 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325998 9.129240 8.760774 7.498917 6.507932 42 H 11.933855 12.945194 12.795227 11.608945 10.477294 43 H 11.013733 12.184162 12.307329 11.285679 10.016069 44 H 7.009818 8.170640 8.489939 7.733029 6.498106 45 H 5.365357 6.456638 6.742003 6.029523 4.847055 46 H 6.425019 7.410658 7.279895 6.124861 4.893499 47 H 6.780313 7.933972 8.075648 7.110543 5.798306 48 H 7.825456 8.926260 8.915572 7.805005 6.523219 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532169 5.462006 6.242868 7.012817 7.067961 33 H 3.045912 3.541846 3.909858 3.885638 3.429388 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022332 4.969867 5.021927 4.066187 36 H 7.287315 8.326278 9.605114 10.008576 9.167329 37 H 8.326602 9.165911 10.529926 11.147994 10.475224 38 H 10.060318 10.675452 12.061569 12.863407 12.365175 39 H 8.191149 8.269024 9.570610 10.685197 10.631338 40 H 5.930241 6.197200 7.547927 8.539867 8.353083 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991181 4.918369 4.970060 4.035703 45 H 3.457270 4.471155 5.688348 6.113937 5.417756 46 H 3.347301 3.693913 4.799854 5.516139 5.289572 47 H 4.007518 4.730845 5.656449 5.989888 5.435209 48 H 2.667808 3.178176 3.938529 4.280689 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374542 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434302 4.969848 4.927919 0.000000 35 H 2.796881 7.125158 4.719162 3.514307 0.000000 36 H 7.806043 8.863855 8.517241 5.284329 5.202042 37 H 9.093725 8.522259 9.255437 5.683265 6.805680 38 H 11.009830 9.281913 10.905763 7.064988 8.938924 39 H 9.467056 7.470088 9.522462 5.036782 8.088371 40 H 7.143081 6.522981 7.582677 2.782130 5.628251 41 H 3.371854 5.124217 4.131595 3.185920 4.516425 42 H 3.388285 7.770968 4.647653 6.937097 6.028657 43 H 2.134573 7.861048 3.941252 6.556686 4.534348 44 H 2.800195 5.165190 2.693358 3.631609 2.579423 45 H 4.099315 4.605135 3.798214 2.526679 3.094750 46 H 4.288237 7.320812 6.178265 2.622827 3.062951 47 H 4.441882 8.546474 6.759161 3.892465 2.514693 48 H 3.111376 7.776525 5.647429 3.724580 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304486 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294611 4.960210 4.302439 0.000000 40 H 4.753933 4.298273 4.959765 2.479108 0.000000 41 H 8.256800 8.866042 10.171220 7.448384 5.535030 42 H 11.070790 12.231076 13.937428 11.670311 9.564919 43 H 9.656342 11.097747 13.092240 11.580613 9.260374 44 H 5.955198 7.009387 8.973271 8.261406 6.070395 45 H 4.829184 5.475316 7.278098 6.601192 4.538582 46 H 5.804315 6.860683 8.437838 6.352970 4.008935 47 H 5.388554 6.968597 8.867199 7.527298 5.132920 48 H 6.710736 8.105307 9.917946 8.070446 5.680402 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507339 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522399 6.479090 6.126370 4.755358 4.377982 47 H 4.895801 6.910309 6.019846 4.914843 4.848755 48 H 3.518340 5.183180 4.621497 4.442044 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865848358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000005 -0.000012 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2771 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000112 -0.000002877 -0.000001239 2 9 -0.000001018 -0.000001295 -0.000000246 3 9 0.000000991 0.000002821 0.000000890 4 8 0.000000437 0.000000825 0.000000249 5 7 -0.000002144 0.000000733 0.000000665 6 7 -0.000001878 0.000001310 0.000001305 7 7 -0.000003018 0.000001971 0.000001750 8 7 0.000000540 -0.000000909 -0.000000556 9 7 0.000001241 0.000001271 0.000000113 10 6 -0.000002532 0.000002363 0.000001439 11 6 -0.000002319 0.000001375 0.000001183 12 6 -0.000001439 -0.000000436 0.000000245 13 6 -0.000000160 0.000000000 0.000000083 14 6 0.000000534 -0.000001124 -0.000000515 15 6 0.000001807 -0.000000877 -0.000000859 16 6 0.000000435 -0.000001473 -0.000000753 17 6 0.000000224 -0.000002583 -0.000001103 18 6 0.000000460 -0.000001495 -0.000000609 19 6 0.000001448 0.000000645 0.000000304 20 6 0.000000642 -0.000000894 -0.000000533 21 6 0.000000244 -0.000001347 -0.000000738 22 6 0.000000206 -0.000000724 -0.000000389 23 6 0.000000834 0.000000300 -0.000000276 24 6 0.000001367 0.000000739 -0.000000314 25 6 0.000001093 0.000000191 -0.000000222 26 6 -0.000000015 0.000000358 0.000000195 27 6 0.000000568 0.000001421 0.000000388 28 6 0.000000445 0.000001824 0.000000586 29 6 0.000000078 0.000001118 0.000000462 30 6 -0.000000405 0.000000060 0.000000106 31 6 -0.000000507 -0.000000243 -0.000000043 32 1 -0.000002803 0.000002883 0.000001950 33 1 -0.000002562 0.000000766 0.000001042 34 1 0.000000491 0.000000552 0.000000077 35 1 0.000000116 -0.000001732 -0.000000737 36 1 0.000000042 -0.000003223 -0.000001319 37 1 -0.000000223 -0.000002183 -0.000000824 38 1 0.000000112 -0.000001210 -0.000000488 39 1 0.000001837 0.000001512 0.000000159 40 1 0.000001508 0.000000537 -0.000000168 41 1 0.000000838 0.000001984 0.000000587 42 1 0.000000092 0.000001438 0.000000585 43 1 -0.000000822 -0.000000493 0.000000033 44 1 -0.000001819 -0.000000872 0.000000098 45 1 -0.000001459 -0.000000554 0.000000195 46 1 0.000002224 -0.000000201 -0.000000696 47 1 0.000002252 -0.000001624 -0.000001278 48 1 0.000001905 -0.000000631 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003223 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000072 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 26 DE= -1.27D-11 DEPred=-2.48D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 8.60D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00103 0.00190 0.00274 0.00364 0.00701 Eigenvalues --- 0.00794 0.00977 0.01193 0.01352 0.01643 Eigenvalues --- 0.01759 0.01800 0.01887 0.02090 0.02099 Eigenvalues --- 0.02150 0.02159 0.02186 0.02194 0.02201 Eigenvalues --- 0.02207 0.02212 0.02222 0.02233 0.02243 Eigenvalues --- 0.02247 0.02264 0.02267 0.02281 0.02365 Eigenvalues --- 0.02477 0.02507 0.02747 0.03566 0.04470 Eigenvalues --- 0.04795 0.04920 0.05130 0.05488 0.05569 Eigenvalues --- 0.05662 0.05938 0.06760 0.06921 0.07280 Eigenvalues --- 0.07713 0.08513 0.08674 0.09411 0.12729 Eigenvalues --- 0.15316 0.15514 0.15745 0.15968 0.15985 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16013 Eigenvalues --- 0.16023 0.16027 0.16226 0.17146 0.17886 Eigenvalues --- 0.18846 0.19881 0.20794 0.21983 0.22013 Eigenvalues --- 0.22649 0.22926 0.23125 0.23569 0.23989 Eigenvalues --- 0.24531 0.24624 0.24824 0.24927 0.24980 Eigenvalues --- 0.25096 0.25215 0.25631 0.25945 0.26573 Eigenvalues --- 0.27665 0.29309 0.30392 0.30699 0.31091 Eigenvalues --- 0.33186 0.33980 0.34427 0.34587 0.34631 Eigenvalues --- 0.34694 0.34927 0.34961 0.35385 0.35462 Eigenvalues --- 0.35494 0.35509 0.35544 0.35580 0.35619 Eigenvalues --- 0.35647 0.35794 0.36100 0.36321 0.37362 Eigenvalues --- 0.38938 0.39542 0.39967 0.41986 0.42563 Eigenvalues --- 0.43043 0.43826 0.45807 0.45906 0.46511 Eigenvalues --- 0.46817 0.46982 0.47253 0.47511 0.47647 Eigenvalues --- 0.48059 0.49764 0.49853 0.50940 0.52293 Eigenvalues --- 0.53055 0.53727 0.54126 0.56080 0.60226 Eigenvalues --- 0.65035 0.68724 1.30041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.14391566D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43420 0.56580 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 -0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 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0.00000 -0.00000 0.00000 0.00000 -3.13383 D99 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D100 0.00420 0.00000 -0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 -0.00000 0.00000 0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 -0.00000 0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 -0.00000 0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 0.00000 -3.13627 D113 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 -0.00000 0.00000 0.00041 D115 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 -0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 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 0.000019 0.000004 NO Predicted change in Energy=-2.894465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962947 7.948355 6.665659 2 9 0 -2.010532 10.803472 2.889456 3 9 0 2.351605 9.527665 -0.056459 4 8 0 1.107017 8.410747 4.443514 5 7 0 1.133734 11.171715 5.057066 6 7 0 2.183329 10.902737 5.859223 7 7 0 2.699709 12.558057 4.411446 8 7 0 -0.483228 7.355947 6.490837 9 7 0 3.712819 4.223703 12.038446 10 6 0 3.095117 11.758199 5.437185 11 6 0 1.460134 12.154708 4.198907 12 6 0 -0.086829 10.393303 5.138226 13 6 0 -0.044891 9.172979 4.183263 14 6 0 -1.330317 8.308380 4.366553 15 6 0 -1.303903 7.079792 3.447398 16 6 0 -1.463444 7.861274 5.799185 17 6 0 -2.194601 7.256455 8.036325 18 6 0 -0.876033 7.013189 7.769890 19 6 0 2.938063 4.697152 11.319809 20 6 0 0.107407 6.424087 8.696803 21 6 0 -0.143019 6.371330 10.074299 22 6 0 0.779583 5.802854 10.938215 23 6 0 1.975691 5.284851 10.427231 24 6 0 2.242296 5.339572 9.054874 25 6 0 1.310042 5.907142 8.199045 26 6 0 0.061698 9.664239 2.744581 27 6 0 1.175951 9.352376 1.966559 28 6 0 1.266834 9.841268 0.672431 29 6 0 0.287979 10.639851 0.103563 30 6 0 -0.828557 10.956987 0.870737 31 6 0 -0.919290 10.467341 2.162866 32 1 0 4.075980 11.811382 5.887852 33 1 0 0.771360 12.538920 3.458876 34 1 0 0.972251 7.973972 5.304239 35 1 0 -2.195420 8.928833 4.119144 36 1 0 -2.751078 7.052194 8.938969 37 1 0 -1.057086 6.791761 10.479516 38 1 0 0.584348 5.765154 12.003833 39 1 0 3.171190 4.936792 8.667210 40 1 0 1.505630 5.946974 7.133777 41 1 0 1.965960 8.735315 2.374566 42 1 0 0.401523 11.001123 -0.911382 43 1 0 -1.627582 11.577878 0.483155 44 1 0 -0.935390 11.038196 4.904210 45 1 0 -0.170931 10.053456 6.171987 46 1 0 -0.416167 6.479054 3.655994 47 1 0 -2.191939 6.465881 3.611662 48 1 0 -1.283426 7.386396 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828923 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660079 4.226031 4.800652 0.000000 5 N 5.455311 3.836737 5.507653 2.828445 0.000000 6 N 5.988561 5.139829 6.075725 3.061485 1.348130 7 N 7.641760 5.251799 5.409864 4.442733 2.188846 8 N 2.555487 5.214215 7.457863 2.798752 4.385243 9 N 9.343753 12.639388 13.276733 9.055636 10.181661 10 C 7.261142 5.785333 5.975635 4.018128 2.082180 11 C 6.583458 3.947914 5.079784 3.768523 1.345083 12 C 4.072208 2.987615 5.803451 2.416282 1.449926 13 C 4.022069 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723443 3.830981 5.624218 2.928519 5.027618 16 C 1.734032 4.174010 7.184707 2.957538 4.272598 17 C 1.716917 6.253437 9.556125 5.014116 5.939955 18 C 2.539502 6.282673 8.831307 4.117091 5.356484 19 C 8.188611 11.525910 12.373248 8.026641 9.186813 20 C 3.984471 7.575617 9.554486 4.799636 6.069680 21 C 4.696576 8.646009 10.900360 6.117807 7.060200 22 C 6.071609 9.877927 11.714449 7.006387 7.971073 23 C 6.755280 10.156929 11.315941 6.806665 8.012660 24 C 6.293540 9.271091 10.028382 5.655583 7.157183 25 C 4.977575 7.949340 9.074491 4.518105 6.133421 26 C 5.240953 2.369173 3.620518 2.355908 2.961305 27 C 6.417420 3.620924 2.346378 2.650797 3.586504 28 C 7.575813 4.072120 1.344007 4.036458 4.583975 29 C 7.802165 3.615401 2.349706 4.947212 5.053254 30 C 6.869396 2.344325 3.607781 4.795260 4.628396 31 C 5.549501 1.353413 4.062899 3.679246 3.617657 32 H 8.066873 6.859438 6.597246 4.739744 3.123490 33 H 6.730661 3.327904 4.891053 4.257228 2.134192 34 H 4.164121 4.768044 5.749231 0.974567 3.211344 35 H 2.834638 2.249575 6.202394 3.358529 4.122316 36 H 2.452739 7.156613 10.634051 6.077802 6.865231 37 H 4.417637 8.637818 11.406625 6.613454 7.306617 38 H 6.770951 10.732657 12.756580 8.026878 8.819881 39 H 7.120629 9.728856 9.891928 5.845408 7.487232 40 H 4.918622 7.345967 8.076912 3.669685 5.634621 41 H 6.582318 4.511638 2.585811 2.263554 3.718124 42 H 8.834625 4.505934 2.589361 5.990215 6.015613 43 H 7.292462 2.556686 4.508712 5.761354 5.358218 44 H 4.093997 2.295705 6.139566 3.359636 2.079054 45 H 3.531362 3.836882 6.740413 2.705413 2.048341 46 H 4.207495 4.672278 5.544087 2.582966 5.136756 47 H 3.481246 4.401044 6.593438 3.918877 5.940890 48 H 4.619426 3.527808 4.881479 3.307969 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482095 6.443361 0.000000 9 N 9.226680 11.342794 7.628481 0.000000 10 C 1.319579 1.359508 5.770143 10.036276 0.000000 11 C 2.201611 1.320761 5.661952 11.376898 2.088952 12 C 2.435770 3.602661 3.348466 10.005715 3.475211 13 C 3.281138 4.363903 2.969620 10.015968 4.256210 14 C 4.615676 5.856867 2.477352 10.048669 5.712440 15 C 5.708993 6.853444 3.164221 10.350404 6.722955 16 C 4.749005 6.427864 1.301754 8.885606 6.008123 17 C 6.099296 8.074714 2.308079 7.753204 7.416356 18 C 5.304614 7.403421 1.381215 6.859983 6.612614 19 C 8.300416 10.467862 6.487942 1.157946 9.191753 20 C 5.693823 7.918959 2.466475 5.385839 6.928511 21 C 6.611536 8.855767 3.731811 4.830907 7.810679 22 C 7.333176 9.587407 4.877085 3.508291 8.431439 23 C 7.243648 9.466435 5.082412 2.596087 8.249721 24 C 6.415954 8.595183 4.250709 3.508462 7.417125 25 C 5.585102 7.778930 2.869290 4.832008 6.711872 26 C 3.966886 4.255787 4.433914 11.371281 4.564692 27 C 4.309439 4.309955 5.216100 11.583691 4.638581 28 C 5.373034 4.838834 6.564555 12.912249 5.451617 29 C 6.065401 5.296585 7.223300 13.976335 6.130110 30 C 5.827469 5.248687 6.683732 13.808655 6.073682 31 C 4.845500 4.745984 5.348108 12.568473 5.338814 32 H 2.099663 2.152073 6.403192 9.774179 1.080750 33 H 3.229925 2.150880 6.134329 12.304635 3.150092 34 H 3.217512 4.979461 1.976965 8.180756 4.341037 35 H 5.108582 6.100737 3.321220 10.943532 6.142664 36 H 6.975664 8.973521 3.350934 7.706432 8.281725 37 H 6.981942 9.175247 4.069051 5.637125 8.205570 38 H 8.167480 10.404933 5.836391 3.487778 9.238041 39 H 6.667321 8.741711 4.893228 3.488135 7.547877 40 H 5.161719 7.248678 2.520740 5.647754 6.259011 41 H 4.109477 4.393247 4.984463 10.807254 4.448871 42 H 7.001829 6.003183 8.298370 14.986533 6.937789 43 H 6.624272 5.926017 7.431454 14.701311 6.846811 44 H 3.264476 3.970735 4.034947 10.905984 4.128856 45 H 2.522228 4.196797 2.734182 9.137006 3.756747 46 H 5.583956 6.872676 2.968127 9.612525 6.585676 47 H 6.624213 7.853820 3.464327 10.531107 7.700268 48 H 6.029484 6.830850 4.169244 11.308395 6.893007 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827473 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956874 2.518743 1.506673 2.483359 17 C 7.216353 4.762509 4.810447 3.914174 4.677906 18 C 6.681678 4.355878 4.268417 3.669687 4.344128 19 C 10.416653 8.933537 8.936517 8.922321 9.254518 20 C 7.409518 5.334405 5.286931 4.936464 5.475217 21 C 8.398678 6.367436 6.524046 6.143306 6.765012 22 C 9.285875 7.447333 7.593871 7.342757 7.879329 23 C 9.287236 7.637004 7.628068 7.536792 7.918056 24 C 8.404657 6.804789 6.607482 6.599829 6.859131 25 C 7.419954 5.607629 5.350518 5.236930 5.548511 26 C 3.205171 2.506618 1.523976 2.531176 3.006357 27 C 3.594051 3.568980 2.537009 3.623710 3.675214 28 C 4.222014 4.698986 3.806990 4.768802 4.683469 29 C 4.521126 5.054612 4.348157 5.121301 5.137056 30 C 4.212999 4.367994 3.843130 4.414477 4.679506 31 C 3.557292 3.090508 2.553811 3.112281 3.643273 32 H 3.132580 4.461150 5.181541 6.619171 7.568811 33 H 1.081515 2.856638 3.538440 4.810239 5.840285 34 H 4.351820 2.646200 1.931006 2.508567 3.070553 35 H 4.876034 2.762129 2.165293 1.092967 2.159861 36 H 8.138682 5.718993 5.868383 4.950107 5.679122 37 H 8.633866 6.514743 6.807168 6.304213 7.042341 38 H 10.124736 8.307033 8.553977 8.274176 8.860381 39 H 8.659778 7.269246 6.956597 7.080031 7.201761 40 H 6.866694 5.127182 4.638616 4.612631 4.771388 41 H 3.908494 3.821084 2.739792 3.875014 3.818866 42 H 5.344761 6.099647 5.431096 6.173065 6.106086 43 H 4.865546 5.044486 4.688204 5.085152 5.396692 44 H 2.735432 1.091195 2.189015 2.810149 4.234037 45 H 3.311899 1.091435 2.178565 2.765693 4.189235 46 H 6.002358 4.198431 2.770035 2.164948 1.092005 47 H 6.785665 4.710258 3.502132 2.169575 1.092006 48 H 5.788160 4.239753 2.812235 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715936 3.024198 2.501918 3.721187 1.401068 22 C 5.973097 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539946 4.939427 3.765123 2.454939 2.421185 25 C 4.155741 3.758943 2.487256 3.722055 1.400473 26 C 3.861003 6.236254 5.758571 10.318913 6.777139 27 C 4.886595 7.252280 6.584914 10.595256 7.417065 28 C 6.136644 8.537548 7.934976 11.942429 8.798406 29 C 6.574807 8.974368 8.560384 12.966989 9.573351 30 C 5.854581 8.179588 7.946956 12.749748 9.092333 31 C 4.506717 6.814229 6.585724 11.490163 7.752054 32 H 6.804148 8.042604 7.147528 9.022931 7.256909 33 H 5.687861 7.593050 7.199476 11.312922 8.078855 34 H 2.488028 4.243593 3.227801 7.126644 3.828785 35 H 2.120851 4.259243 4.328790 9.803538 5.703659 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818141 2.734788 2.724680 4.588540 2.160855 38 H 6.861839 5.068300 4.649363 2.673666 3.405600 39 H 6.185305 5.879675 4.636446 2.673585 3.405832 40 H 3.776385 4.027536 2.685848 4.597476 2.150748 41 H 4.924711 7.180029 6.336574 9.862511 6.983314 42 H 7.639926 10.041109 9.638478 13.992003 10.646736 43 H 6.488472 8.720470 8.631207 13.624339 9.850674 44 H 3.342552 5.069253 4.941288 9.816944 6.063101 45 H 2.572009 3.923546 3.506236 8.053317 4.429954 46 H 2.756917 4.791084 4.173838 8.553367 5.068225 47 H 2.695011 4.494737 4.395682 9.426604 5.580986 48 H 3.437687 5.711751 5.399016 10.228878 6.520738 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038030 9.086324 9.047956 7.954718 6.739831 27 C 8.738522 9.656440 9.421640 8.214858 7.122605 28 C 10.120439 11.042306 10.789788 9.564630 8.492887 29 C 10.854567 11.875517 11.751703 10.584814 9.432920 30 C 10.305522 11.423892 11.461392 10.390649 9.153068 31 C 8.942632 10.082180 10.175403 9.153655 7.886748 32 H 8.057323 8.513214 8.222699 7.434833 6.917520 33 H 9.090604 10.065544 10.130641 9.236312 8.169447 34 H 5.154199 6.040907 5.872249 4.756084 3.572925 35 H 6.798312 8.069827 8.394565 7.545697 6.169642 36 H 2.924811 4.245398 5.261252 5.280179 4.283845 37 H 1.084657 2.135812 3.386923 3.876129 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325990 9.129234 8.760776 7.498930 6.507945 42 H 11.933847 12.945188 12.795230 11.608956 10.477306 43 H 11.013725 12.184155 12.307332 11.285690 10.016080 44 H 7.009802 8.170628 8.489943 7.733047 6.498125 45 H 5.365340 6.456627 6.742008 6.029544 4.847078 46 H 6.425018 7.410655 7.279886 6.124847 4.893485 47 H 6.780317 7.933973 8.075639 7.110525 5.798288 48 H 7.825455 8.926258 8.915566 7.804996 6.523209 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532163 5.461998 6.242857 7.012805 7.067950 33 H 3.045920 3.541860 3.909871 3.885646 3.429389 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743142 4.022332 4.969866 5.021926 4.066186 36 H 7.287313 8.326277 9.605113 10.008574 9.167326 37 H 8.326585 9.165895 10.529910 11.147977 10.475207 38 H 10.060307 10.675440 12.061557 12.863395 12.365163 39 H 8.191168 8.269044 9.570630 10.685217 10.631356 40 H 5.930264 6.197224 7.547949 8.539888 8.353103 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746987 3.991183 4.918371 4.970062 4.035705 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347302 3.693915 4.799857 5.516142 5.289576 47 H 4.007519 4.730845 5.656450 5.989890 5.435210 48 H 2.667809 3.178176 3.938530 4.280691 3.910535 31 32 33 34 35 31 C 0.000000 32 H 6.374534 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434302 4.969854 4.927928 0.000000 35 H 2.796880 7.125158 4.719160 3.514307 0.000000 36 H 7.806039 8.863854 8.517227 5.284328 5.202042 37 H 9.093709 8.522226 9.255401 5.683250 6.805675 38 H 11.009819 9.281896 10.905741 7.064978 8.938921 39 H 9.467074 7.470172 9.522515 5.036802 8.088375 40 H 7.143102 6.523059 7.582730 2.782162 5.628256 41 H 3.371854 5.124212 4.131610 3.185920 4.516424 42 H 3.388285 7.770955 4.647661 6.937097 6.028656 43 H 2.134573 7.861037 3.941249 6.556686 4.534347 44 H 2.800196 5.165190 2.693354 3.631610 2.579422 45 H 4.099315 4.605137 3.798212 2.526679 3.094753 46 H 4.288240 7.320812 6.178273 2.622822 3.062951 47 H 4.441883 8.546475 6.759163 3.892462 2.514693 48 H 3.111379 7.776522 5.647435 3.724577 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304500 0.000000 38 H 4.709027 2.464097 0.000000 39 H 6.294605 4.960210 4.302440 0.000000 40 H 4.753924 4.298273 4.959765 2.479108 0.000000 41 H 8.256799 8.866027 10.171209 7.448405 5.535055 42 H 11.070788 12.231060 13.937417 11.670330 9.564939 43 H 9.656338 11.097731 13.092228 11.580631 9.260393 44 H 5.955184 7.009355 8.973251 8.261435 6.070428 45 H 4.829175 5.475284 7.278078 6.601225 4.538622 46 H 5.804319 6.860686 8.437837 6.352951 4.008913 47 H 5.388562 6.968609 8.867205 7.527274 5.132892 48 H 6.710740 8.105309 9.917945 8.070433 5.680389 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967396 4.507340 0.000000 45 H 4.552384 7.169372 6.067002 1.778024 0.000000 46 H 3.522400 6.479094 6.126373 4.755356 4.377980 47 H 4.895801 6.910311 6.019848 4.914841 4.848756 48 H 3.518338 5.183183 4.621501 4.442044 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722452 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8863613791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000010 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2791 2672. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000032 -0.000002896 -0.000001149 2 9 -0.000000973 -0.000001320 -0.000000285 3 9 0.000001005 0.000002812 0.000000870 4 8 0.000000389 0.000000862 0.000000250 5 7 -0.000001910 0.000000679 0.000000986 6 7 -0.000002144 0.000001461 0.000000945 7 7 -0.000002733 0.000002205 0.000001665 8 7 0.000000594 -0.000000853 -0.000000544 9 7 0.000001295 0.000001277 0.000000164 10 6 -0.000002596 0.000002131 0.000001668 11 6 -0.000002604 0.000001048 0.000001153 12 6 -0.000001307 -0.000000156 0.000000315 13 6 -0.000000066 -0.000000028 -0.000000054 14 6 0.000000453 -0.000001122 -0.000000637 15 6 0.000001820 -0.000000860 -0.000000855 16 6 0.000000591 -0.000001578 -0.000000677 17 6 0.000000129 -0.000002597 -0.000001085 18 6 0.000000452 -0.000001437 -0.000000824 19 6 0.000001087 0.000000832 -0.000000028 20 6 0.000000630 -0.000000901 -0.000000534 21 6 0.000000191 -0.000001392 -0.000000594 22 6 0.000000416 -0.000000891 -0.000000456 23 6 0.000001019 0.000000208 -0.000000184 24 6 0.000001417 0.000000745 0.000000043 25 6 0.000001182 0.000000212 -0.000000286 26 6 -0.000000017 0.000000409 0.000000144 27 6 0.000000423 0.000001449 0.000000494 28 6 0.000000545 0.000001762 0.000000599 29 6 0.000000035 0.000001140 0.000000439 30 6 -0.000000479 0.000000076 0.000000176 31 6 -0.000000437 -0.000000302 0.000000055 32 1 -0.000002763 0.000002914 0.000001933 33 1 -0.000002594 0.000000802 0.000000972 34 1 0.000000498 0.000000544 0.000000089 35 1 0.000000115 -0.000001739 -0.000000729 36 1 0.000000035 -0.000003220 -0.000001337 37 1 -0.000000269 -0.000002241 -0.000000842 38 1 0.000000054 -0.000001250 -0.000000524 39 1 0.000001823 0.000001604 0.000000142 40 1 0.000001523 0.000000602 -0.000000177 41 1 0.000000845 0.000001972 0.000000569 42 1 0.000000100 0.000001449 0.000000546 43 1 -0.000000812 -0.000000478 0.000000017 44 1 -0.000001818 -0.000000904 0.000000118 45 1 -0.000001475 -0.000000572 0.000000169 46 1 0.000002221 -0.000000211 -0.000000689 47 1 0.000002242 -0.000001628 -0.000001273 48 1 0.000001899 -0.000000618 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003220 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000050 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 27 DE= 2.00D-11 DEPred=-2.89D-11 R=-6.91D-01 Trust test=-6.91D-01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00281 0.00337 0.00415 0.00693 Eigenvalues --- 0.00815 0.00969 0.01217 0.01405 0.01642 Eigenvalues --- 0.01744 0.01797 0.01885 0.02087 0.02100 Eigenvalues --- 0.02150 0.02159 0.02185 0.02194 0.02196 Eigenvalues --- 0.02208 0.02213 0.02222 0.02233 0.02242 Eigenvalues --- 0.02250 0.02264 0.02267 0.02280 0.02367 Eigenvalues --- 0.02479 0.02517 0.02743 0.03578 0.04453 Eigenvalues --- 0.04764 0.04981 0.05147 0.05493 0.05564 Eigenvalues --- 0.05663 0.05948 0.06732 0.06926 0.07617 Eigenvalues --- 0.07743 0.08478 0.08692 0.09443 0.12740 Eigenvalues --- 0.14542 0.15602 0.15675 0.15970 0.15986 Eigenvalues --- 0.15996 0.15998 0.16001 0.16003 0.16007 Eigenvalues --- 0.16019 0.16029 0.16168 0.17074 0.17834 Eigenvalues --- 0.18936 0.19980 0.20773 0.21790 0.22016 Eigenvalues --- 0.22588 0.22903 0.23175 0.23550 0.23948 Eigenvalues --- 0.24310 0.24615 0.24777 0.24903 0.24980 Eigenvalues --- 0.25094 0.25190 0.25579 0.25951 0.26596 Eigenvalues --- 0.27750 0.29306 0.30419 0.30730 0.31226 Eigenvalues --- 0.33187 0.33965 0.34471 0.34593 0.34636 Eigenvalues --- 0.34704 0.34851 0.34967 0.35381 0.35459 Eigenvalues --- 0.35494 0.35512 0.35543 0.35578 0.35623 Eigenvalues --- 0.35639 0.35791 0.36108 0.36357 0.37822 Eigenvalues --- 0.38775 0.39566 0.40040 0.42007 0.42545 Eigenvalues --- 0.42937 0.43753 0.45787 0.45989 0.46457 Eigenvalues --- 0.46847 0.47006 0.47360 0.47493 0.47617 Eigenvalues --- 0.48072 0.49675 0.50235 0.51243 0.52495 Eigenvalues --- 0.53081 0.53732 0.54085 0.56080 0.60197 Eigenvalues --- 0.64785 0.68135 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.83304629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45101892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92730 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 -0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.208590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962963 7.948320 6.665648 2 9 0 -2.010529 10.803488 2.889465 3 9 0 2.351587 9.527653 -0.056469 4 8 0 1.107006 8.410734 4.443505 5 7 0 1.133755 11.171694 5.057069 6 7 0 2.183341 10.902704 5.859233 7 7 0 2.699752 12.558014 4.411454 8 7 0 -0.483232 7.355957 6.490839 9 7 0 3.712839 4.223761 12.038457 10 6 0 3.095143 11.758152 5.437198 11 6 0 1.460172 12.154680 4.198909 12 6 0 -0.086819 10.393299 5.138227 13 6 0 -0.044896 9.172976 4.183261 14 6 0 -1.330329 8.308387 4.366553 15 6 0 -1.303932 7.079804 3.447391 16 6 0 -1.463452 7.861273 5.799184 17 6 0 -2.194614 7.256422 8.036314 18 6 0 -0.876040 7.013182 7.769886 19 6 0 2.938078 4.697198 11.319817 20 6 0 0.107405 6.424091 8.696801 21 6 0 -0.143046 6.371287 10.074292 22 6 0 0.779562 5.802824 10.938210 23 6 0 1.975701 5.284883 10.427235 24 6 0 2.242330 5.339652 9.054886 25 6 0 1.310070 5.907207 8.199053 26 6 0 0.061692 9.664239 2.744580 27 6 0 1.175939 9.352368 1.966552 28 6 0 1.266821 9.841263 0.672425 29 6 0 0.287970 10.639856 0.103563 30 6 0 -0.828560 10.956999 0.870742 31 6 0 -0.919292 10.467350 2.162871 32 1 0 4.076004 11.811324 5.887870 33 1 0 0.771408 12.538899 3.458873 34 1 0 0.972243 7.973965 5.304234 35 1 0 -2.195428 8.928850 4.119154 36 1 0 -2.751094 7.052147 8.938952 37 1 0 -1.057137 6.791670 10.479502 38 1 0 0.584308 5.765087 12.003823 39 1 0 3.171248 4.936919 8.667229 40 1 0 1.505679 5.947076 7.133790 41 1 0 1.965945 8.735300 2.374555 42 1 0 0.401514 11.001130 -0.911382 43 1 0 -1.627581 11.577898 0.483164 44 1 0 -0.935371 11.038204 4.904210 45 1 0 -0.170926 10.053451 6.171986 46 1 0 -0.416199 6.479057 3.655977 47 1 0 -2.191972 6.465900 3.611658 48 1 0 -1.283460 7.386415 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828942 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660085 4.226031 4.800652 0.000000 5 N 5.455343 3.836744 5.507655 2.828441 0.000000 6 N 5.988584 5.139836 6.075739 3.061486 1.348130 7 N 7.641793 5.251815 5.409865 4.442724 2.188846 8 N 2.555487 5.214211 7.457862 2.798747 4.385224 9 N 9.343754 12.639375 13.276728 9.055628 10.181612 10 C 7.261168 5.785345 5.975649 4.018124 2.082180 11 C 6.583494 3.947928 5.079777 3.768512 1.345083 12 C 4.072240 2.987615 5.803450 2.416282 1.449926 13 C 4.022082 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882707 2.440696 3.840188 15 C 3.723423 3.830976 5.624217 2.928522 5.027618 16 C 1.734033 4.174013 7.184707 2.957538 4.272600 17 C 1.716917 6.253448 9.556127 5.014121 5.939974 18 C 2.539502 6.282675 8.831307 4.117091 5.356480 19 C 8.188612 11.525898 12.373244 8.026633 9.186767 20 C 3.984472 7.575613 9.554485 4.799633 6.069660 21 C 4.696574 8.646018 10.900374 6.117821 7.060216 22 C 6.071608 9.877932 11.714460 7.006397 7.971075 23 C 6.755281 10.156919 11.315938 6.806658 8.012621 24 C 6.293542 9.271069 10.028364 5.655558 7.157108 25 C 4.977578 7.949319 9.074472 4.518078 6.133349 26 C 5.240963 2.369173 3.620518 2.355908 2.961308 27 C 6.417426 3.620924 2.346378 2.650796 3.586505 28 C 7.575818 4.072120 1.344007 4.036458 4.583978 29 C 7.802173 3.615401 2.349706 4.947212 5.053259 30 C 6.869408 2.344325 3.607781 4.795260 4.628403 31 C 5.549515 1.353413 4.062899 3.679246 3.617663 32 H 8.066895 6.859450 6.597267 4.739742 3.123490 33 H 6.730702 3.327920 4.891032 4.257214 2.134192 34 H 4.164127 4.768044 5.749232 0.974567 3.211331 35 H 2.834640 2.249576 6.202397 3.358529 4.122316 36 H 2.452738 7.156626 10.634054 6.077808 6.865256 37 H 4.417634 8.637841 11.406651 6.613482 7.306668 38 H 6.770948 10.732669 12.756599 8.026897 8.819902 39 H 7.120632 9.728824 9.891895 5.845368 7.487126 40 H 4.918627 7.345935 8.076876 3.669630 5.634513 41 H 6.582321 4.511638 2.585811 2.263554 3.718123 42 H 8.834633 4.505934 2.589362 5.990215 6.015619 43 H 7.292475 2.556686 4.508712 5.761354 5.358226 44 H 4.094041 2.295704 6.139560 3.359635 2.079055 45 H 3.531394 3.836879 6.740415 2.705416 2.048341 46 H 4.207476 4.672272 5.544081 2.582969 5.136755 47 H 3.481214 4.401040 6.593437 3.918878 5.940890 48 H 4.619408 3.527799 4.881480 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482070 6.443339 0.000000 9 N 9.226616 11.342719 7.628482 0.000000 10 C 1.319579 1.359508 5.770117 10.036196 0.000000 11 C 2.201611 1.320761 5.661935 11.376840 2.088952 12 C 2.435769 3.602661 3.348455 10.005687 3.475211 13 C 3.281140 4.363902 2.969615 10.015957 4.256211 14 C 4.615674 5.856867 2.477354 10.048672 5.712439 15 C 5.708994 6.853443 3.164235 10.350429 6.722955 16 C 4.749001 6.427864 1.301753 8.885607 6.008119 17 C 6.099307 8.074732 2.308079 7.753205 7.416368 18 C 5.304601 7.403412 1.381215 6.859984 6.612600 19 C 8.300356 10.467793 6.487942 1.157946 9.191679 20 C 5.693793 7.918930 2.466475 5.385840 6.928477 21 C 6.611545 8.855778 3.731814 4.830907 7.810686 22 C 7.333170 9.587400 4.877087 3.508290 8.431428 23 C 7.243595 9.466377 5.082412 2.596087 8.249657 24 C 6.415857 8.595082 4.250707 3.508462 7.417015 25 C 5.585011 7.778840 2.869287 4.832008 6.711773 26 C 3.966895 4.255792 4.433911 11.371272 4.564701 27 C 4.309450 4.309955 5.216097 11.583684 4.638591 28 C 5.373047 4.838839 6.564554 12.912242 5.451631 29 C 6.065415 5.296598 7.223298 13.976326 6.130128 30 C 5.827481 5.248703 6.683729 13.808644 6.073698 31 C 4.845509 4.745996 5.348105 12.568462 5.338827 32 H 2.099663 2.152073 6.403164 9.774084 1.080750 33 H 3.229925 2.150881 6.134315 12.304584 3.150092 34 H 3.217498 4.979442 1.976961 8.180749 4.341020 35 H 5.108580 6.100742 3.321219 10.943529 6.142665 36 H 6.975681 8.973546 3.350934 7.706434 8.281743 37 H 6.981990 9.175300 4.069057 5.637125 8.205621 38 H 8.167497 10.404951 5.836395 3.487778 9.238057 39 H 6.667188 8.741568 4.893225 3.488136 7.547723 40 H 5.161587 7.248546 2.520734 5.647754 6.258869 41 H 4.109487 4.393241 4.984461 10.807249 4.448877 42 H 7.001844 6.003197 8.298369 14.986524 6.937808 43 H 6.624284 5.926036 7.431452 14.701300 6.846829 44 H 3.264475 3.970737 4.034942 10.905960 4.128855 45 H 2.522226 4.196796 2.734168 9.136980 3.756745 46 H 5.583958 6.872671 2.968145 9.612558 6.585675 47 H 6.624212 7.853820 3.464343 10.531141 7.700267 48 H 6.029489 6.830851 4.169255 11.308421 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550130 0.000000 14 C 4.754889 2.547283 1.559952 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956880 2.518745 1.506673 2.483358 17 C 7.216375 4.762531 4.810456 3.914174 4.677897 18 C 6.681674 4.355880 4.268418 3.669688 4.344133 19 C 10.416601 8.933512 8.936507 8.922324 9.254542 20 C 7.409498 5.334396 5.286928 4.936466 5.475230 21 C 8.398694 6.367454 6.524058 6.143311 6.765017 22 C 9.285875 7.447340 7.593878 7.342762 7.879339 23 C 9.287191 7.636983 7.628060 7.536794 7.918078 24 C 8.404575 6.804741 6.607458 6.599829 6.859162 25 C 7.419879 5.607582 5.350493 5.236929 5.548539 26 C 3.205171 2.506617 1.523976 2.531176 3.006355 27 C 3.594045 3.568979 2.537009 3.623711 3.675213 28 C 4.222010 4.698986 3.806990 4.768802 4.683466 29 C 4.521129 5.054612 4.348157 5.121301 5.137052 30 C 4.213008 4.367993 3.843130 4.414478 4.679502 31 C 3.557300 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181543 6.619170 7.568813 33 H 1.081515 2.856638 3.538435 4.810240 5.840281 34 H 4.351804 2.646195 1.931005 2.508569 3.070563 35 H 4.876039 2.762128 2.165293 1.092967 2.159861 36 H 8.138711 5.719019 5.868392 4.950106 5.679110 37 H 8.633920 6.514788 6.807195 6.304221 7.042337 38 H 10.124757 8.307055 8.553993 8.274182 8.860387 39 H 8.659662 7.269178 6.956561 7.080029 7.201799 40 H 6.866582 5.127107 4.638571 4.612627 4.771428 41 H 3.908482 3.821084 2.739792 3.875014 3.818866 42 H 5.344765 6.099647 5.431096 6.173066 6.106082 43 H 4.865559 5.044485 4.688204 5.085152 5.396687 44 H 2.735434 1.091195 2.189015 2.810154 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002352 4.198433 2.770035 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722056 1.400473 26 C 3.861005 6.236261 5.758572 10.318904 6.777137 27 C 4.886595 7.252284 6.584914 10.595249 7.417063 28 C 6.136644 8.537551 7.934976 11.942423 8.798404 29 C 6.574808 8.974374 8.560385 12.966982 9.573349 30 C 5.854583 8.179596 7.946958 12.749739 9.092331 31 C 4.506720 6.814238 6.585725 11.490154 7.752051 32 H 6.804142 8.042612 7.147510 9.022844 7.256869 33 H 5.687867 7.593076 7.199477 11.312876 8.078840 34 H 2.488029 4.243597 3.227801 7.126637 3.828782 35 H 2.120851 4.259243 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818145 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405601 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776382 4.027544 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336574 9.862506 6.983313 42 H 7.639927 10.041114 9.638479 13.991995 10.646735 43 H 6.488475 8.720478 8.631209 13.624329 9.850672 44 H 3.342564 5.069284 4.941298 9.816923 6.063098 45 H 2.572012 3.923570 3.506238 8.053292 4.429945 46 H 2.756917 4.791075 4.173846 8.553399 5.068243 47 H 2.695010 4.494720 4.395686 9.426635 5.581001 48 H 3.437686 5.711742 5.399020 10.228902 6.520750 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038042 9.086332 9.047949 7.954696 6.739809 27 C 8.738535 9.656449 9.421635 8.214837 7.122584 28 C 10.120452 11.042316 10.789783 9.564610 8.492867 29 C 10.854579 11.875526 11.751697 10.584794 9.432901 30 C 10.305533 11.423900 11.461385 10.390629 9.153048 31 C 8.942643 10.082187 10.175395 9.153634 7.886727 32 H 8.057327 8.513198 8.222624 7.434709 6.917410 33 H 9.090622 10.065547 10.130604 9.236240 8.169382 34 H 5.154212 6.040916 5.872243 4.756061 3.572898 35 H 6.798313 8.069828 8.394563 7.545693 6.169637 36 H 2.924805 4.245394 5.261254 5.280186 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129245 8.760773 7.498909 6.507924 42 H 11.933859 12.945197 12.795224 11.608937 10.477287 43 H 11.013735 12.184162 12.307324 11.285670 10.016061 44 H 7.009824 8.170639 8.489926 7.733006 6.498086 45 H 5.365360 6.456635 6.741987 6.029496 4.847029 46 H 6.425028 7.410671 7.279915 6.124886 4.893522 47 H 6.780316 7.933981 8.075667 7.110570 5.798331 48 H 7.825462 8.926269 8.915587 7.805024 6.523235 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532174 5.462012 6.242877 7.012827 7.067970 33 H 3.045912 3.541842 3.909855 3.885638 3.429392 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066189 36 H 7.287321 8.326282 9.605117 10.008580 9.167335 37 H 8.326611 9.165922 10.529936 11.148003 10.475232 38 H 10.060323 10.675459 12.061576 12.863412 12.365178 39 H 8.191134 8.269010 9.570597 10.685184 10.631324 40 H 5.930225 6.197184 7.547913 8.539854 8.353070 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970056 4.035699 45 H 3.457269 4.471156 5.688348 6.113936 5.417755 46 H 3.347298 3.693910 4.799850 5.516135 5.289569 47 H 4.007517 4.730845 5.656449 5.989887 5.435207 48 H 2.667807 3.178177 3.938529 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374548 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969838 4.927911 0.000000 35 H 2.796882 7.125158 4.719167 3.514308 0.000000 36 H 7.806049 8.863868 8.517261 5.284333 5.202042 37 H 9.093733 8.522274 9.255455 5.683275 6.805679 38 H 11.009834 9.281908 10.905764 7.064994 8.938922 39 H 9.467041 7.469998 9.522411 5.036766 8.088369 40 H 7.143067 6.522906 7.582632 2.782106 5.628250 41 H 3.371854 5.124222 4.131589 3.185921 4.516427 42 H 3.388285 7.770979 4.647653 6.937098 6.028659 43 H 2.134574 7.861057 3.941258 6.556686 4.534350 44 H 2.800192 5.165190 2.693358 3.631607 2.579424 45 H 4.099314 4.605134 3.798214 2.526676 3.094746 46 H 4.288234 7.320813 6.178263 2.622836 3.062951 47 H 4.441880 8.546474 6.759162 3.892471 2.514694 48 H 3.111373 7.776529 5.647429 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304481 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294614 4.960210 4.302439 0.000000 40 H 4.753936 4.298273 4.959764 2.479107 0.000000 41 H 8.256802 8.866053 10.171229 7.448370 5.535013 42 H 11.070794 12.231085 13.937434 11.670298 9.564906 43 H 9.656348 11.097755 13.092242 11.580600 9.260362 44 H 5.955220 7.009405 8.973276 8.261375 6.070365 45 H 4.829202 5.475333 7.278102 6.601157 4.538545 46 H 5.804308 6.860686 8.437849 6.353000 4.008965 47 H 5.388541 6.968591 8.867204 7.527331 5.132954 48 H 6.710728 8.105307 9.917953 8.070469 5.680423 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485549 5.967390 4.507336 0.000000 45 H 4.552387 7.169371 6.066999 1.778024 0.000000 46 H 3.522398 6.479086 6.126366 4.755359 4.377984 47 H 4.895802 6.910308 6.019845 4.914844 4.848755 48 H 3.518342 5.183178 4.621493 4.442042 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867200469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000002 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2615 502. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000062 -0.000002889 -0.000001230 2 9 -0.000001027 -0.000001298 -0.000000252 3 9 0.000000955 0.000002821 0.000000908 4 8 0.000000416 0.000000831 0.000000215 5 7 -0.000002097 0.000000790 0.000000819 6 7 -0.000001985 0.000001331 0.000001200 7 7 -0.000003006 0.000002127 0.000001601 8 7 0.000000612 -0.000000900 -0.000000480 9 7 0.000001327 0.000001244 0.000000194 10 6 -0.000002562 0.000002216 0.000001590 11 6 -0.000002459 0.000001167 0.000001122 12 6 -0.000001283 -0.000000239 0.000000242 13 6 -0.000000113 -0.000000107 0.000000154 14 6 0.000000586 -0.000001048 -0.000000595 15 6 0.000001768 -0.000000908 -0.000000898 16 6 0.000000350 -0.000001421 -0.000000736 17 6 0.000000232 -0.000002554 -0.000001086 18 6 0.000000447 -0.000001506 -0.000000725 19 6 0.000001105 0.000000820 -0.000000023 20 6 0.000000579 -0.000000872 -0.000000518 21 6 0.000000231 -0.000001391 -0.000000618 22 6 0.000000330 -0.000000802 -0.000000432 23 6 0.000000989 0.000000222 -0.000000122 24 6 0.000001330 0.000000773 -0.000000199 25 6 0.000001285 0.000000135 -0.000000238 26 6 0.000000008 0.000000347 0.000000126 27 6 0.000000467 0.000001428 0.000000481 28 6 0.000000556 0.000001806 0.000000506 29 6 0.000000030 0.000001121 0.000000480 30 6 -0.000000441 0.000000074 0.000000147 31 6 -0.000000448 -0.000000281 -0.000000064 32 1 -0.000002760 0.000002884 0.000001956 33 1 -0.000002517 0.000000802 0.000001074 34 1 0.000000483 0.000000565 0.000000049 35 1 0.000000116 -0.000001741 -0.000000741 36 1 0.000000045 -0.000003253 -0.000001323 37 1 -0.000000248 -0.000002199 -0.000000822 38 1 0.000000072 -0.000001220 -0.000000517 39 1 0.000001834 0.000001548 0.000000145 40 1 0.000001512 0.000000555 -0.000000171 41 1 0.000000835 0.000001980 0.000000598 42 1 0.000000113 0.000001440 0.000000566 43 1 -0.000000826 -0.000000485 0.000000042 44 1 -0.000001836 -0.000000906 0.000000157 45 1 -0.000001498 -0.000000562 0.000000168 46 1 0.000002245 -0.000000202 -0.000000688 47 1 0.000002274 -0.000001605 -0.000001272 48 1 0.000001914 -0.000000639 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000028 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 28 DE= 1.14D-11 DEPred=-2.21D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00273 0.00308 0.00370 0.00696 Eigenvalues --- 0.00779 0.00976 0.01181 0.01342 0.01645 Eigenvalues --- 0.01746 0.01797 0.01887 0.02088 0.02100 Eigenvalues --- 0.02150 0.02159 0.02185 0.02194 0.02196 Eigenvalues --- 0.02208 0.02213 0.02221 0.02233 0.02243 Eigenvalues --- 0.02248 0.02265 0.02266 0.02281 0.02372 Eigenvalues --- 0.02480 0.02534 0.02742 0.03578 0.04479 Eigenvalues --- 0.04770 0.04923 0.05147 0.05465 0.05563 Eigenvalues --- 0.05662 0.05936 0.06743 0.06921 0.07408 Eigenvalues --- 0.07731 0.08514 0.08689 0.09441 0.12764 Eigenvalues --- 0.14799 0.15551 0.15692 0.15968 0.15988 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16022 0.16031 0.16184 0.17118 0.17860 Eigenvalues --- 0.18894 0.19983 0.20701 0.21983 0.22022 Eigenvalues --- 0.22629 0.22903 0.23152 0.23552 0.24009 Eigenvalues --- 0.24331 0.24624 0.24804 0.24904 0.24979 Eigenvalues --- 0.25105 0.25184 0.25655 0.25942 0.26598 Eigenvalues --- 0.27847 0.29289 0.30429 0.30670 0.31086 Eigenvalues --- 0.33187 0.33897 0.34456 0.34583 0.34625 Eigenvalues --- 0.34701 0.34808 0.34948 0.35375 0.35458 Eigenvalues --- 0.35494 0.35510 0.35545 0.35584 0.35602 Eigenvalues --- 0.35636 0.35800 0.36102 0.36225 0.37614 Eigenvalues --- 0.38957 0.39537 0.39985 0.41995 0.42561 Eigenvalues --- 0.43039 0.43848 0.45807 0.46013 0.46446 Eigenvalues --- 0.46899 0.47006 0.47288 0.47446 0.47615 Eigenvalues --- 0.48071 0.49554 0.50060 0.50644 0.52460 Eigenvalues --- 0.53079 0.53699 0.54123 0.56086 0.60192 Eigenvalues --- 0.64792 0.68197 1.30062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.24772438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40334936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.532850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962951 7.948346 6.665656 2 9 0 -2.010531 10.803478 2.889459 3 9 0 2.351597 9.527658 -0.056463 4 8 0 1.107013 8.410744 4.443511 5 7 0 1.133742 11.171709 5.057067 6 7 0 2.183334 10.902726 5.859226 7 7 0 2.699724 12.558042 4.411447 8 7 0 -0.483229 7.355951 6.490839 9 7 0 3.712825 4.223720 12.038449 10 6 0 3.095126 11.758183 5.437188 11 6 0 1.460148 12.154699 4.198906 12 6 0 -0.086825 10.393303 5.138227 13 6 0 -0.044892 9.172979 4.183263 14 6 0 -1.330321 8.308383 4.366553 15 6 0 -1.303913 7.079797 3.447397 16 6 0 -1.463446 7.861276 5.799186 17 6 0 -2.194605 7.256446 8.036322 18 6 0 -0.876035 7.013188 7.769890 19 6 0 2.938067 4.697166 11.319812 20 6 0 0.107406 6.424088 8.696803 21 6 0 -0.143031 6.371310 10.074296 22 6 0 0.779573 5.802838 10.938213 23 6 0 1.975694 5.284861 10.427232 24 6 0 2.242310 5.339604 9.054879 25 6 0 1.310054 5.907169 8.199049 26 6 0 0.061696 9.664239 2.744581 27 6 0 1.175946 9.352372 1.966556 28 6 0 1.266829 9.841264 0.672428 29 6 0 0.287975 10.639851 0.103562 30 6 0 -0.828559 10.956990 0.870738 31 6 0 -0.919290 10.467344 2.162868 32 1 0 4.075989 11.811363 5.887857 33 1 0 0.771377 12.538913 3.458874 34 1 0 0.972249 7.973971 5.304237 35 1 0 -2.195422 8.928840 4.119148 36 1 0 -2.751083 7.052180 8.938964 37 1 0 -1.057108 6.791720 10.479511 38 1 0 0.584329 5.765120 12.003829 39 1 0 3.171214 4.936843 8.667218 40 1 0 1.505651 5.947018 7.133783 41 1 0 1.965955 8.735310 2.374562 42 1 0 0.401519 11.001123 -0.911383 43 1 0 -1.627582 11.577884 0.483157 44 1 0 -0.935383 11.038200 4.904210 45 1 0 -0.170929 10.053455 6.171986 46 1 0 -0.416177 6.479056 3.655989 47 1 0 -2.191950 6.465888 3.611662 48 1 0 -1.283438 7.386402 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828929 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660081 4.226031 4.800652 0.000000 5 N 5.455321 3.836739 5.507655 2.828444 0.000000 6 N 5.988568 5.139831 6.075731 3.061485 1.348130 7 N 7.641771 5.251804 5.409866 4.442729 2.188846 8 N 2.555487 5.214214 7.457862 2.798751 4.385237 9 N 9.343753 12.639385 13.276732 9.055634 10.181647 10 C 7.261150 5.785337 5.975641 4.018126 2.082180 11 C 6.583469 3.947918 5.079783 3.768519 1.345083 12 C 4.072218 2.987615 5.803451 2.416282 1.449926 13 C 4.022074 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723437 3.830980 5.624217 2.928520 5.027618 16 C 1.734033 4.174011 7.184707 2.957538 4.272598 17 C 1.716917 6.253441 9.556126 5.014118 5.939961 18 C 2.539502 6.282673 8.831307 4.117091 5.356483 19 C 8.188611 11.525907 12.373247 8.026639 9.186799 20 C 3.984471 7.575616 9.554486 4.799636 6.069674 21 C 4.696575 8.646014 10.900367 6.117814 7.060211 22 C 6.071608 9.877931 11.714455 7.006393 7.971079 23 C 6.755281 10.156926 11.315940 6.806663 8.012649 24 C 6.293541 9.271083 10.028375 5.655573 7.157156 25 C 4.977577 7.949332 9.074483 4.518094 6.133394 26 C 5.240956 2.369173 3.620518 2.355908 2.961307 27 C 6.417422 3.620924 2.346378 2.650796 3.586505 28 C 7.575814 4.072120 1.344007 4.036458 4.583977 29 C 7.802167 3.615401 2.349706 4.947212 5.053257 30 C 6.869400 2.344325 3.607781 4.795260 4.628399 31 C 5.549505 1.353413 4.062899 3.679246 3.617659 32 H 8.066880 6.859442 6.597255 4.739743 3.123489 33 H 6.730674 3.327909 4.891048 4.257223 2.134192 34 H 4.164123 4.768044 5.749231 0.974567 3.211340 35 H 2.834639 2.249575 6.202394 3.358529 4.122316 36 H 2.452739 7.156617 10.634052 6.077804 6.865239 37 H 4.417636 8.637830 11.406637 6.613467 7.306642 38 H 6.770949 10.732664 12.756589 8.026887 8.819896 39 H 7.120631 9.728843 9.891914 5.845392 7.487192 40 H 4.918624 7.345953 8.076896 3.669662 5.634578 41 H 6.582319 4.511638 2.585811 2.263553 3.718125 42 H 8.834627 4.505934 2.589361 5.990215 6.015616 43 H 7.292466 2.556686 4.508712 5.761354 5.358221 44 H 4.094011 2.295704 6.139565 3.359636 2.079054 45 H 3.531372 3.836881 6.740414 2.705414 2.048341 46 H 4.207490 4.672276 5.544083 2.582967 5.136756 47 H 3.481236 4.401043 6.593437 3.918877 5.940890 48 H 4.619421 3.527805 4.881478 3.307971 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482087 6.443354 0.000000 9 N 9.226661 11.342771 7.628481 0.000000 10 C 1.319579 1.359508 5.770134 10.036251 0.000000 11 C 2.201611 1.320761 5.661947 11.376880 2.088952 12 C 2.435769 3.602660 3.348462 10.005707 3.475211 13 C 3.281138 4.363902 2.969619 10.015965 4.256210 14 C 4.615675 5.856866 2.477353 10.048670 5.712439 15 C 5.708993 6.853443 3.164225 10.350411 6.722955 16 C 4.749003 6.427863 1.301754 8.885607 6.008121 17 C 6.099300 8.074720 2.308079 7.753205 7.416360 18 C 5.304610 7.403419 1.381215 6.859983 6.612610 19 C 8.300398 10.467841 6.487942 1.157946 9.191730 20 C 5.693814 7.918950 2.466475 5.385839 6.928501 21 C 6.611545 8.855776 3.731812 4.830907 7.810688 22 C 7.333179 9.587411 4.877086 3.508291 8.431441 23 C 7.243632 9.466417 5.082412 2.596087 8.249701 24 C 6.415918 8.595146 4.250708 3.508462 7.417085 25 C 5.585068 7.778896 2.869289 4.832008 6.711835 26 C 3.966889 4.255788 4.433913 11.371279 4.564695 27 C 4.309444 4.309955 5.216099 11.583689 4.638585 28 C 5.373039 4.838836 6.564555 12.912247 5.451623 29 C 6.065406 5.296590 7.223299 13.976332 6.130117 30 C 5.827474 5.248692 6.683731 13.808652 6.073688 31 C 4.845503 4.745988 5.348107 12.568470 5.338819 32 H 2.099663 2.152073 6.403182 9.774150 1.080750 33 H 3.229925 2.150880 6.134324 12.304620 3.150092 34 H 3.217507 4.979454 1.976964 8.180755 4.341031 35 H 5.108581 6.100739 3.321220 10.943531 6.142664 36 H 6.975669 8.973529 3.350934 7.706433 8.281731 37 H 6.981967 9.175274 4.069054 5.637125 8.205597 38 H 8.167494 10.404948 5.836393 3.487778 9.238056 39 H 6.667270 8.741657 4.893227 3.488135 7.547818 40 H 5.161666 7.248625 2.520737 5.647754 6.258954 41 H 4.109481 4.393246 4.984462 10.807253 4.448873 42 H 7.001835 6.003189 8.298370 14.986530 6.937797 43 H 6.624276 5.926024 7.431453 14.701308 6.846818 44 H 3.264476 3.970736 4.034946 10.905977 4.128855 45 H 2.522227 4.196797 2.734177 9.136999 3.756746 46 H 5.583956 6.872673 2.968133 9.612535 6.585675 47 H 6.624212 7.853819 3.464332 10.531117 7.700267 48 H 6.029486 6.830850 4.169247 11.308404 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827472 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956876 2.518743 1.506673 2.483359 17 C 7.216360 4.762517 4.810450 3.914174 4.677903 18 C 6.681677 4.355879 4.268418 3.669687 4.344130 19 C 10.416638 8.933530 8.936514 8.922322 9.254526 20 C 7.409512 5.334403 5.286931 4.936465 5.475221 21 C 8.398689 6.367446 6.524052 6.143309 6.765013 22 C 9.285880 7.447339 7.593876 7.342759 7.879331 23 C 9.287222 7.636998 7.628066 7.536793 7.918063 24 C 8.404627 6.804771 6.607473 6.599828 6.859142 25 C 7.419925 5.607611 5.350508 5.236930 5.548520 26 C 3.205170 2.506618 1.523976 2.531176 3.006357 27 C 3.594049 3.568980 2.537009 3.623710 3.675213 28 C 4.222013 4.698987 3.806990 4.768802 4.683467 29 C 4.521128 5.054612 4.348157 5.121300 5.137054 30 C 4.213002 4.367994 3.843130 4.414477 4.679504 31 C 3.557295 3.090508 2.553811 3.112280 3.643271 32 H 3.132580 4.461150 5.181541 6.619170 7.568811 33 H 1.081515 2.856638 3.538438 4.810239 5.840284 34 H 4.351814 2.646198 1.931005 2.508567 3.070556 35 H 4.876035 2.762129 2.165293 1.092967 2.159861 36 H 8.138692 5.719001 5.868386 4.950106 5.679118 37 H 8.633893 6.514765 6.807181 6.304217 7.042338 38 H 10.124751 8.307046 8.553986 8.274179 8.860382 39 H 8.659734 7.269219 6.956583 7.080029 7.201774 40 H 6.866649 5.127151 4.638597 4.612629 4.771403 41 H 3.908490 3.821085 2.739792 3.875013 3.818865 42 H 5.344763 6.099648 5.431096 6.173065 6.106083 43 H 4.865551 5.044486 4.688204 5.085152 5.396690 44 H 2.735432 1.091195 2.189015 2.810151 4.234037 45 H 3.311899 1.091434 2.178565 2.765692 4.189235 46 H 6.002356 4.198432 2.770035 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155741 3.758945 2.487256 3.722055 1.400473 26 C 3.861003 6.236256 5.758571 10.318911 6.777139 27 C 4.886595 7.252281 6.584914 10.595254 7.417064 28 C 6.136644 8.537549 7.934976 11.942427 8.798405 29 C 6.574807 8.974370 8.560385 12.966987 9.573351 30 C 5.854582 8.179591 7.946957 12.749746 9.092333 31 C 4.506718 6.814232 6.585724 11.490161 7.752053 32 H 6.804145 8.042606 7.147522 9.022905 7.256897 33 H 5.687863 7.593058 7.199477 11.312908 8.078851 34 H 2.488028 4.243594 3.227801 7.126642 3.828784 35 H 2.120851 4.259243 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734783 2.724680 4.588539 2.160855 38 H 6.861840 5.068297 4.649363 2.673666 3.405600 39 H 6.185304 5.879677 4.636446 2.673585 3.405832 40 H 3.776384 4.027540 2.685848 4.597476 2.150748 41 H 4.924710 7.180030 6.336574 9.862510 6.983314 42 H 7.639926 10.041110 9.638478 13.992001 10.646736 43 H 6.488473 8.720472 8.631208 13.624336 9.850674 44 H 3.342556 5.069263 4.941292 9.816938 6.063101 45 H 2.572010 3.923554 3.506237 8.053310 4.429952 46 H 2.756918 4.791081 4.173840 8.553377 5.068231 47 H 2.695011 4.494731 4.395682 9.426613 5.580989 48 H 3.437687 5.711748 5.399017 10.228886 6.520742 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038036 9.086329 9.047954 7.954710 6.739822 27 C 8.738529 9.656445 9.421639 8.214850 7.122596 28 C 10.120445 11.042311 10.789787 9.564622 8.492879 29 C 10.854573 11.875522 11.751701 10.584806 9.432912 30 C 10.305527 11.423897 11.461390 10.390641 9.153059 31 C 8.942638 10.082184 10.175401 9.153647 7.886739 32 H 8.057331 8.513215 8.222676 7.434788 6.917478 33 H 9.090615 10.065550 10.130630 9.236285 8.169422 34 H 5.154205 6.040912 5.872247 4.756075 3.572914 35 H 6.798313 8.069828 8.394565 7.545695 6.169640 36 H 2.924808 4.245396 5.261253 5.280183 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325997 9.129239 8.760776 7.498921 6.507936 42 H 11.933853 12.945193 12.795229 11.608948 10.477298 43 H 11.013730 12.184160 12.307330 11.285682 10.016072 44 H 7.009813 8.170635 8.489938 7.733032 6.498110 45 H 5.365351 6.456634 6.742002 6.029526 4.847059 46 H 6.425020 7.410659 7.279896 6.124860 4.893498 47 H 6.780314 7.933973 8.075647 7.110540 5.798303 48 H 7.825457 8.926261 8.915573 7.805005 6.523218 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462003 6.242865 7.012813 7.067957 33 H 3.045917 3.541854 3.909867 3.885644 3.429391 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743142 4.022332 4.969867 5.021927 4.066187 36 H 7.287315 8.326279 9.605114 10.008576 9.167328 37 H 8.326598 9.165908 10.529922 11.147989 10.475219 38 H 10.060315 10.675450 12.061567 12.863404 12.365172 39 H 8.191154 8.269030 9.570616 10.685203 10.631343 40 H 5.930248 6.197207 7.547933 8.539873 8.353089 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991182 4.918370 4.970061 4.035703 45 H 3.457270 4.471156 5.688349 6.113937 5.417757 46 H 3.347300 3.693912 4.799853 5.516139 5.289572 47 H 4.007518 4.730845 5.656449 5.989888 5.435209 48 H 2.667809 3.178176 3.938529 4.280689 3.910532 31 32 33 34 35 31 C 0.000000 32 H 6.374539 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969848 4.927922 0.000000 35 H 2.796880 7.125157 4.719162 3.514307 0.000000 36 H 7.806042 8.863858 8.517238 5.284330 5.202042 37 H 9.093721 8.522252 9.255427 5.683261 6.805678 38 H 11.009827 9.281910 10.905756 7.064986 8.938922 39 H 9.467061 7.470106 9.522475 5.036788 8.088372 40 H 7.143087 6.522998 7.582691 2.782138 5.628253 41 H 3.371854 5.124216 4.131604 3.185920 4.516425 42 H 3.388285 7.770964 4.647660 6.937097 6.028657 43 H 2.134573 7.861044 3.941253 6.556686 4.534347 44 H 2.800195 5.165190 2.693356 3.631609 2.579423 45 H 4.099315 4.605136 3.798213 2.526678 3.094751 46 H 4.288237 7.320812 6.178269 2.622826 3.062951 47 H 4.441882 8.546474 6.759163 3.892464 2.514694 48 H 3.111377 7.776525 5.647433 3.724581 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304490 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294609 4.960210 4.302440 0.000000 40 H 4.753930 4.298273 4.959765 2.479108 0.000000 41 H 8.256800 8.866039 10.171219 7.448390 5.535037 42 H 11.070790 12.231072 13.937426 11.670317 9.564925 43 H 9.656341 11.097742 13.092236 11.580618 9.260380 44 H 5.955196 7.009378 8.973265 8.261412 6.070402 45 H 4.829184 5.475308 7.278091 6.601198 4.538590 46 H 5.804316 6.860685 8.437840 6.352969 4.008932 47 H 5.388554 6.968599 8.867201 7.527294 5.132915 48 H 6.710736 8.105308 9.917947 8.070446 5.680401 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967395 4.507339 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522398 6.479090 6.126370 4.755357 4.377981 47 H 4.895801 6.910309 6.019847 4.914842 4.848755 48 H 3.518340 5.183180 4.621498 4.442044 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864807007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000007 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2588. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000052 -0.000002961 -0.000001168 2 9 -0.000000977 -0.000001301 -0.000000269 3 9 0.000000990 0.000002811 0.000000876 4 8 0.000000432 0.000000851 0.000000238 5 7 -0.000002066 0.000000535 0.000000968 6 7 -0.000002058 0.000001511 0.000001089 7 7 -0.000002708 0.000002048 0.000001780 8 7 0.000000625 -0.000000753 -0.000000645 9 7 0.000001310 0.000001298 0.000000174 10 6 -0.000002563 0.000002262 0.000001468 11 6 -0.000002467 0.000001211 0.000001184 12 6 -0.000001329 -0.000000222 0.000000272 13 6 -0.000000147 -0.000000029 -0.000000015 14 6 0.000000497 -0.000001074 -0.000000573 15 6 0.000001800 -0.000000850 -0.000000811 16 6 0.000000513 -0.000001632 -0.000000675 17 6 0.000000023 -0.000002623 -0.000001099 18 6 0.000000428 -0.000001410 -0.000000794 19 6 0.000000924 0.000000912 -0.000000181 20 6 0.000000627 -0.000000902 -0.000000521 21 6 0.000000175 -0.000001431 -0.000000499 22 6 0.000000545 -0.000000972 -0.000000521 23 6 0.000001090 0.000000172 -0.000000113 24 6 0.000001396 0.000000767 0.000000195 25 6 0.000001285 0.000000176 -0.000000304 26 6 -0.000000023 0.000000405 0.000000163 27 6 0.000000487 0.000001416 0.000000441 28 6 0.000000513 0.000001787 0.000000580 29 6 0.000000064 0.000001136 0.000000449 30 6 -0.000000443 0.000000076 0.000000162 31 6 -0.000000497 -0.000000267 0.000000003 32 1 -0.000002803 0.000002892 0.000001923 33 1 -0.000002633 0.000000811 0.000000940 34 1 0.000000509 0.000000517 0.000000115 35 1 0.000000120 -0.000001740 -0.000000737 36 1 0.000000040 -0.000003236 -0.000001331 37 1 -0.000000296 -0.000002253 -0.000000852 38 1 0.000000027 -0.000001260 -0.000000548 39 1 0.000001815 0.000001650 0.000000134 40 1 0.000001523 0.000000633 -0.000000206 41 1 0.000000838 0.000001963 0.000000575 42 1 0.000000100 0.000001446 0.000000562 43 1 -0.000000810 -0.000000474 0.000000030 44 1 -0.000001849 -0.000000893 0.000000105 45 1 -0.000001463 -0.000000559 0.000000171 46 1 0.000002229 -0.000000211 -0.000000689 47 1 0.000002250 -0.000001620 -0.000001274 48 1 0.000001906 -0.000000614 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003236 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000100 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 29 DE= -5.87D-11 DEPred=-5.53D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 6.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00257 0.00331 0.00491 0.00576 Eigenvalues --- 0.00752 0.01011 0.01229 0.01539 0.01644 Eigenvalues --- 0.01753 0.01818 0.01885 0.02085 0.02100 Eigenvalues --- 0.02150 0.02159 0.02190 0.02194 0.02197 Eigenvalues --- 0.02209 0.02213 0.02224 0.02233 0.02244 Eigenvalues --- 0.02263 0.02266 0.02279 0.02292 0.02357 Eigenvalues --- 0.02481 0.02532 0.02744 0.03581 0.04453 Eigenvalues --- 0.04785 0.05093 0.05166 0.05490 0.05586 Eigenvalues --- 0.05663 0.05991 0.06755 0.06969 0.07803 Eigenvalues --- 0.08077 0.08490 0.08720 0.09397 0.12769 Eigenvalues --- 0.15118 0.15545 0.15842 0.15967 0.15977 Eigenvalues --- 0.15997 0.16001 0.16003 0.16003 0.16007 Eigenvalues --- 0.16025 0.16028 0.16201 0.17182 0.18084 Eigenvalues --- 0.18984 0.19753 0.20805 0.21860 0.22022 Eigenvalues --- 0.22634 0.22965 0.23223 0.23610 0.23986 Eigenvalues --- 0.24365 0.24613 0.24807 0.24919 0.24950 Eigenvalues --- 0.25105 0.25188 0.25642 0.25943 0.26588 Eigenvalues --- 0.27500 0.29319 0.30426 0.30817 0.31028 Eigenvalues --- 0.33188 0.34099 0.34445 0.34580 0.34639 Eigenvalues --- 0.34704 0.34933 0.34980 0.35380 0.35481 Eigenvalues --- 0.35493 0.35517 0.35544 0.35583 0.35642 Eigenvalues --- 0.35656 0.35808 0.36099 0.36446 0.38148 Eigenvalues --- 0.38517 0.39605 0.40078 0.42036 0.42558 Eigenvalues --- 0.42985 0.43929 0.45810 0.46110 0.46471 Eigenvalues --- 0.46758 0.46989 0.47085 0.47552 0.47663 Eigenvalues --- 0.48088 0.49419 0.50340 0.51991 0.52612 Eigenvalues --- 0.52978 0.53696 0.54078 0.56096 0.60190 Eigenvalues --- 0.65045 0.68697 1.30096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.30047040D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72153168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 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2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 -0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 -0.00000 0.00000 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0.00787 D84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D87 -3.11661 0.00000 0.00000 -0.00000 -0.00000 -3.11661 D88 0.01580 -0.00000 0.00000 -0.00000 -0.00000 0.01579 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D92 -3.13156 -0.00000 0.00000 -0.00000 -0.00000 -3.13156 D93 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D94 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D95 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D96 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13783 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00420 -0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.758552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962974 7.948294 6.665641 2 9 0 -2.010528 10.803497 2.889471 3 9 0 2.351575 9.527645 -0.056475 4 8 0 1.106999 8.410728 4.443501 5 7 0 1.133767 11.171682 5.057073 6 7 0 2.183347 10.902685 5.859242 7 7 0 2.699782 12.557981 4.411457 8 7 0 -0.483234 7.355966 6.490840 9 7 0 3.712852 4.223797 12.038462 10 6 0 3.095160 11.758121 5.437207 11 6 0 1.460199 12.154660 4.198908 12 6 0 -0.086814 10.393299 5.138228 13 6 0 -0.044899 9.172976 4.183260 14 6 0 -1.330336 8.308393 4.366554 15 6 0 -1.303949 7.079814 3.447386 16 6 0 -1.463457 7.861273 5.799183 17 6 0 -2.194623 7.256399 8.036305 18 6 0 -0.876044 7.013177 7.769884 19 6 0 2.938088 4.697227 11.319822 20 6 0 0.107405 6.424095 8.696801 21 6 0 -0.143062 6.371260 10.074287 22 6 0 0.779548 5.802805 10.938207 23 6 0 1.975707 5.284904 10.427238 24 6 0 2.242352 5.339703 9.054893 25 6 0 1.310089 5.907250 8.199059 26 6 0 0.061688 9.664239 2.744579 27 6 0 1.175931 9.352364 1.966549 28 6 0 1.266813 9.841260 0.672422 29 6 0 0.287964 10.639857 0.103563 30 6 0 -0.828563 10.957005 0.870745 31 6 0 -0.919294 10.467355 2.162873 32 1 0 4.076020 11.811284 5.887882 33 1 0 0.771441 12.538882 3.458868 34 1 0 0.972238 7.973964 5.304233 35 1 0 -2.195432 8.928861 4.119160 36 1 0 -2.751106 7.052112 8.938940 37 1 0 -1.057170 6.791612 10.479494 38 1 0 0.584281 5.765044 12.003817 39 1 0 3.171286 4.937001 8.667241 40 1 0 1.505710 5.947142 7.133799 41 1 0 1.965935 8.735292 2.374549 42 1 0 0.401506 11.001131 -0.911382 43 1 0 -1.627583 11.577908 0.483169 44 1 0 -0.935361 11.038210 4.904211 45 1 0 -0.170926 10.053450 6.171986 46 1 0 -0.416218 6.479062 3.655966 47 1 0 -2.191991 6.465914 3.611654 48 1 0 -1.283480 7.386430 2.399210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828954 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660089 4.226030 4.800652 0.000000 5 N 5.455365 3.836750 5.507657 2.828437 0.000000 6 N 5.988599 5.139841 6.075751 3.061486 1.348130 7 N 7.641817 5.251826 5.409861 4.442712 2.188846 8 N 2.555487 5.214207 7.457860 2.798743 4.385211 9 N 9.343754 12.639366 13.276724 9.055622 10.181581 10 C 7.261185 5.785353 5.975657 4.018118 2.082180 11 C 6.583521 3.947938 5.079768 3.768502 1.345083 12 C 4.072264 2.987615 5.803450 2.416283 1.449926 13 C 4.022091 2.862898 4.883056 1.405567 2.479441 14 C 2.842706 2.978251 5.882706 2.440696 3.840188 15 C 3.723410 3.830970 5.624213 2.928523 5.027617 16 C 1.734033 4.174014 7.184706 2.957536 4.272600 17 C 1.716917 6.253455 9.556128 5.014123 5.939988 18 C 2.539502 6.282675 8.831306 4.117090 5.356477 19 C 8.188612 11.525890 12.373240 8.026628 9.186739 20 C 3.984472 7.575611 9.554484 4.799631 6.069648 21 C 4.696574 8.646024 10.900382 6.117829 7.060225 22 C 6.071608 9.877935 11.714467 7.006403 7.971076 23 C 6.755282 10.156913 11.315935 6.806654 8.012597 24 C 6.293544 9.271055 10.028351 5.655542 7.157060 25 C 4.977580 7.949306 9.074459 4.518060 6.133304 26 C 5.240970 2.369172 3.620518 2.355908 2.961311 27 C 6.417430 3.620924 2.346378 2.650797 3.586507 28 C 7.575822 4.072120 1.344007 4.036459 4.583982 29 C 7.802177 3.615401 2.349706 4.947212 5.053264 30 C 6.869415 2.344325 3.607781 4.795260 4.628409 31 C 5.549524 1.353413 4.062899 3.679245 3.617669 32 H 8.066909 6.859458 6.597280 4.739736 3.123489 33 H 6.730732 3.327932 4.891013 4.257201 2.134192 34 H 4.164130 4.768042 5.749233 0.974568 3.211321 35 H 2.834642 2.249574 6.202398 3.358529 4.122317 36 H 2.452738 7.156635 10.634054 6.077811 6.865274 37 H 4.417633 8.637856 11.406667 6.613499 7.306700 38 H 6.770947 10.732677 12.756611 8.026908 8.819916 39 H 7.120634 9.728802 9.891874 5.845343 7.487059 40 H 4.918630 7.345913 8.076852 3.669595 5.634444 41 H 6.582323 4.511638 2.585811 2.263554 3.718123 42 H 8.834637 4.505935 2.589362 5.990216 6.015625 43 H 7.292484 2.556687 4.508712 5.761354 5.358233 44 H 4.094073 2.295703 6.139557 3.359636 2.079056 45 H 3.531417 3.836876 6.740416 2.705418 2.048341 46 H 4.207464 4.672266 5.544074 2.582970 5.136753 47 H 3.481192 4.401035 6.593433 3.918879 5.940889 48 H 4.619396 3.527790 4.881477 3.307976 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482051 6.443321 0.000000 9 N 9.226575 11.342669 7.628482 0.000000 10 C 1.319579 1.359508 5.770097 10.036142 0.000000 11 C 2.201611 1.320761 5.661921 11.376802 2.088952 12 C 2.435769 3.602661 3.348447 10.005671 3.475210 13 C 3.281141 4.363898 2.969611 10.015950 4.256210 14 C 4.615673 5.856865 2.477355 10.048674 5.712436 15 C 5.708994 6.853437 3.164245 10.350445 6.722953 16 C 4.748997 6.427862 1.301753 8.885607 6.008114 17 C 6.099314 8.074745 2.308079 7.753206 7.416375 18 C 5.304592 7.403405 1.381216 6.859984 6.612589 19 C 8.300317 10.467748 6.487943 1.157947 9.191629 20 C 5.693772 7.918911 2.466475 5.385840 6.928453 21 C 6.611550 8.855785 3.731816 4.830907 7.810689 22 C 7.333164 9.587396 4.877089 3.508290 8.431420 23 C 7.243560 9.466338 5.082413 2.596086 8.249614 24 C 6.415795 8.595014 4.250707 3.508462 7.416941 25 C 5.584952 7.778779 2.869285 4.832008 6.711706 26 C 3.966902 4.255791 4.433907 11.371265 4.564705 27 C 4.309460 4.309950 5.216095 11.583679 4.638596 28 C 5.373059 4.838838 6.564552 12.912237 5.451640 29 C 6.065427 5.296604 7.223296 13.976320 6.130140 30 C 5.827492 5.248713 6.683727 13.808637 6.073711 31 C 4.845517 4.746004 5.348102 12.568455 5.338836 32 H 2.099662 2.152073 6.403141 9.774020 1.080750 33 H 3.229925 2.150881 6.134304 12.304551 3.150092 34 H 3.217488 4.979425 1.976957 8.180744 4.341005 35 H 5.108578 6.100744 3.321218 10.943528 6.142664 36 H 6.975692 8.973566 3.350934 7.706436 8.281756 37 H 6.982019 9.175335 4.069061 5.637124 8.205651 38 H 8.167506 10.404963 5.836397 3.487778 9.238065 39 H 6.667103 8.741473 4.893223 3.488135 7.547622 40 H 5.161501 7.248459 2.520730 5.647753 6.258774 41 H 4.109495 4.393230 4.984459 10.807245 4.448878 42 H 7.001857 6.003204 8.298366 14.986518 6.937822 43 H 6.624294 5.926050 7.431449 14.701292 6.846843 44 H 3.264474 3.970740 4.034939 10.905946 4.128856 45 H 2.522223 4.196797 2.734158 9.136964 3.756743 46 H 5.583959 6.872661 2.968158 9.612580 6.585670 47 H 6.624211 7.853815 3.464355 10.531162 7.700264 48 H 6.029491 6.830846 4.169264 11.308438 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525464 0.000000 13 C 3.340061 1.550131 0.000000 14 C 4.754888 2.547284 1.559952 0.000000 15 C 5.827466 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956884 2.518745 1.506673 2.483359 17 C 7.216392 4.762547 4.810461 3.914174 4.677891 18 C 6.681672 4.355883 4.268419 3.669689 4.344137 19 C 10.416567 8.933497 8.936501 8.922325 9.254558 20 C 7.409484 5.334392 5.286926 4.936467 5.475239 21 C 8.398704 6.367467 6.524066 6.143315 6.765022 22 C 9.285876 7.447347 7.593883 7.342765 7.879347 23 C 9.287163 7.636971 7.628054 7.536796 7.918092 24 C 8.404522 6.804713 6.607443 6.599829 6.859182 25 C 7.419830 5.607554 5.350476 5.236929 5.548558 26 C 3.205168 2.506618 1.523976 2.531176 3.006352 27 C 3.594036 3.568980 2.537009 3.623710 3.675210 28 C 4.222005 4.698986 3.806990 4.768802 4.683462 29 C 4.521130 5.054612 4.348157 5.121300 5.137046 30 C 4.213014 4.367993 3.843130 4.414476 4.679495 31 C 3.557306 3.090508 2.553811 3.112279 3.643263 32 H 3.132580 4.461149 5.181541 6.619166 7.568810 33 H 1.081515 2.856638 3.538429 4.810239 5.840274 34 H 4.351789 2.646192 1.931004 2.508571 3.070571 35 H 4.876042 2.762127 2.165293 1.092967 2.159860 36 H 8.138734 5.719038 5.868399 4.950105 5.679102 37 H 8.633955 6.514818 6.807212 6.304227 7.042336 38 H 10.124773 8.307071 8.554003 8.274187 8.860392 39 H 8.659585 7.269136 6.956537 7.080028 7.201823 40 H 6.866509 5.127061 4.638542 4.612625 4.771454 41 H 3.908469 3.821085 2.739792 3.875014 3.818865 42 H 5.344766 6.099647 5.431096 6.173064 6.106076 43 H 4.865569 5.044486 4.688204 5.085151 5.396681 44 H 2.735438 1.091195 2.189016 2.810157 4.234040 45 H 3.311901 1.091434 2.178565 2.765690 4.189235 46 H 6.002344 4.198434 2.770034 2.164948 1.092005 47 H 6.785661 4.710260 3.502132 2.169575 1.092006 48 H 5.788153 4.239751 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973101 4.402234 3.774157 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939433 3.765125 2.454939 2.421186 25 C 4.155739 3.758949 2.487257 3.722055 1.400473 26 C 3.861005 6.236265 5.758572 10.318899 6.777135 27 C 4.886595 7.252286 6.584914 10.595245 7.417061 28 C 6.136644 8.537554 7.934976 11.942418 8.798403 29 C 6.574808 8.974376 8.560385 12.966976 9.573348 30 C 5.854583 8.179600 7.946958 12.749733 9.092329 31 C 4.506720 6.814243 6.585726 11.490147 7.752049 32 H 6.804135 8.042615 7.147495 9.022785 7.256840 33 H 5.687871 7.593096 7.199478 11.312847 8.078831 34 H 2.488029 4.243599 3.227800 7.126632 3.828779 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209992 6.601591 2.936684 37 H 4.818148 2.734775 2.724680 4.588538 2.160856 38 H 6.861843 5.068293 4.649363 2.673665 3.405601 39 H 6.185302 5.879682 4.636447 2.673585 3.405832 40 H 3.776381 4.027548 2.685850 4.597475 2.150748 41 H 4.924710 7.180032 6.336574 9.862503 6.983312 42 H 7.639927 10.041116 9.638479 13.991990 10.646733 43 H 6.488475 8.720484 8.631210 13.624322 9.850670 44 H 3.342572 5.069305 4.941304 9.816910 6.063097 45 H 2.572014 3.923587 3.506241 8.053278 4.429940 46 H 2.756918 4.791070 4.173852 8.553420 5.068256 47 H 2.695009 4.494710 4.395690 9.426654 5.581011 48 H 3.437686 5.711737 5.399024 10.228918 6.520759 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386967 0.000000 26 C 8.038050 9.086337 9.047944 7.954682 6.739794 27 C 8.738543 9.656456 9.421632 8.214824 7.122570 28 C 10.120460 11.042322 10.789780 9.564597 8.492854 29 C 10.854586 11.875531 11.751693 10.584781 9.432888 30 C 10.305540 11.423904 11.461380 10.390615 9.153035 31 C 8.942651 10.082191 10.175390 9.153620 7.886714 32 H 8.057325 8.513185 8.222573 7.434625 6.917335 33 H 9.090635 10.065551 10.130580 9.236193 8.169339 34 H 5.154219 6.040921 5.872238 4.756046 3.572880 35 H 6.798315 8.069829 8.394563 7.545691 6.169635 36 H 2.924801 4.245392 5.261256 5.280190 4.283857 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326013 9.129252 8.760770 7.498895 6.507909 42 H 11.933867 12.945202 12.795220 11.608924 10.477275 43 H 11.013742 12.184166 12.307319 11.285656 10.016049 44 H 7.009839 8.170648 8.489916 7.732982 6.498063 45 H 5.365375 6.456643 6.741975 6.029467 4.846999 46 H 6.425035 7.410682 7.279934 6.124912 4.893547 47 H 6.780317 7.933986 8.075685 7.110598 5.798358 48 H 7.825467 8.926277 8.915602 7.805044 6.523253 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718916 2.393321 1.384769 32 H 5.532180 5.462019 6.242889 7.012843 7.067984 33 H 3.045904 3.541825 3.909839 3.885630 3.429393 34 H 3.199681 3.616851 5.002723 5.884062 5.638903 35 H 2.743145 4.022335 4.969870 5.021930 4.066190 36 H 7.287326 8.326285 9.605120 10.008584 9.167341 37 H 8.326628 9.165938 10.529953 11.148019 10.475248 38 H 10.060333 10.675470 12.061587 12.863423 12.365188 39 H 8.191111 8.268987 9.570575 10.685163 10.631302 40 H 5.930200 6.197158 7.547889 8.539831 8.353048 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991177 4.918363 4.970054 4.035697 45 H 3.457269 4.471157 5.688350 6.113936 5.417754 46 H 3.347293 3.693905 4.799843 5.516127 5.289561 47 H 4.007515 4.730842 5.656445 5.989882 5.435202 48 H 2.667803 3.178175 3.938525 4.280680 3.910519 31 32 33 34 35 31 C 0.000000 32 H 6.374558 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969822 4.927897 0.000000 35 H 2.796882 7.125156 4.719171 3.514308 0.000000 36 H 7.806056 8.863877 8.517287 5.284335 5.202042 37 H 9.093749 8.522302 9.255491 5.683290 6.805683 38 H 11.009843 9.281913 10.905781 7.065003 8.938924 39 H 9.467020 7.469882 9.522342 5.036743 8.088365 40 H 7.143044 6.522803 7.582567 2.782070 5.628246 41 H 3.371854 5.124226 4.131569 3.185923 4.516428 42 H 3.388285 7.770997 4.647646 6.937099 6.028660 43 H 2.134574 7.861073 3.941265 6.556686 4.534350 44 H 2.800191 5.165190 2.693364 3.631605 2.579426 45 H 4.099312 4.605132 3.798216 2.526674 3.094741 46 H 4.288227 7.320808 6.178252 2.622846 3.062951 47 H 4.441876 8.546470 6.759159 3.892478 2.514694 48 H 3.111364 7.776529 5.647419 3.724596 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304470 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294619 4.960210 4.302440 0.000000 40 H 4.753943 4.298274 4.959764 2.479107 0.000000 41 H 8.256804 8.866070 10.171241 7.448346 5.534985 42 H 11.070797 12.231101 13.937445 11.670277 9.564884 43 H 9.656355 11.097770 13.092251 11.580579 9.260342 44 H 5.955245 7.009437 8.973293 8.261337 6.070327 45 H 4.829223 5.475366 7.278118 6.601115 4.538497 46 H 5.804300 6.860688 8.437857 6.353032 4.008999 47 H 5.388526 6.968581 8.867204 7.527368 5.132994 48 H 6.710720 8.105308 9.917958 8.070493 5.680446 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528763 0.000000 44 H 4.485548 5.967387 4.507334 0.000000 45 H 4.552389 7.169371 6.066998 1.778024 0.000000 46 H 3.522394 6.479077 6.126358 4.755361 4.377987 47 H 4.895801 6.910302 6.019839 4.914847 4.848755 48 H 3.518344 5.183171 4.621483 4.442040 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870709927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000009 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3062 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2773 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 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 0.000000207 -0.000002839 -0.000001267 2 9 -0.000001050 -0.000001249 -0.000000320 3 9 0.000001021 0.000002824 0.000000813 4 8 0.000000610 0.000000784 0.000000202 5 7 -0.000002268 0.000000992 0.000000566 6 7 -0.000001855 0.000001394 0.000001217 7 7 -0.000003098 0.000002062 0.000001847 8 7 0.000000500 -0.000000900 -0.000000461 9 7 0.000001148 0.000001310 0.000000052 10 6 -0.000002301 0.000002263 0.000001497 11 6 -0.000002693 0.000000948 0.000001244 12 6 -0.000001248 -0.000000636 0.000000142 13 6 -0.000000479 0.000000252 0.000000191 14 6 0.000000891 -0.000000993 -0.000000511 15 6 0.000001703 -0.000000926 -0.000000784 16 6 0.000000165 -0.000001540 -0.000000703 17 6 0.000000158 -0.000002569 -0.000001084 18 6 0.000000497 -0.000001512 -0.000000694 19 6 0.000001336 0.000000753 0.000000153 20 6 0.000000630 -0.000000880 -0.000000481 21 6 0.000000301 -0.000001443 -0.000000725 22 6 0.000000385 -0.000000765 -0.000000609 23 6 0.000000939 0.000000209 -0.000000115 24 6 0.000001147 0.000000822 -0.000000140 25 6 0.000001280 0.000000138 -0.000000188 26 6 0.000000160 0.000000300 0.000000045 27 6 0.000000566 0.000001346 0.000000500 28 6 0.000000300 0.000001825 0.000000762 29 6 0.000000183 0.000001162 0.000000295 30 6 -0.000000400 0.000000027 0.000000187 31 6 -0.000000543 -0.000000205 0.000000008 32 1 -0.000002716 0.000002916 0.000001972 33 1 -0.000002414 0.000000819 0.000001050 34 1 0.000000487 0.000000556 0.000000034 35 1 0.000000070 -0.000001726 -0.000000708 36 1 0.000000079 -0.000003260 -0.000001322 37 1 -0.000000267 -0.000002148 -0.000000801 38 1 0.000000089 -0.000001215 -0.000000498 39 1 0.000001844 0.000001522 0.000000149 40 1 0.000001509 0.000000544 -0.000000200 41 1 0.000000810 0.000002018 0.000000603 42 1 0.000000094 0.000001430 0.000000605 43 1 -0.000000873 -0.000000480 0.000000040 44 1 -0.000001848 -0.000000865 0.000000053 45 1 -0.000001477 -0.000000531 0.000000238 46 1 0.000002229 -0.000000167 -0.000000728 47 1 0.000002250 -0.000001661 -0.000001290 48 1 0.000001942 -0.000000708 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003260 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000082 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 30 DE= 4.09D-11 DEPred=-5.76D-11 R=-7.11D-01 Trust test=-7.11D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00130 0.00273 0.00299 0.00355 0.00591 Eigenvalues --- 0.00757 0.00990 0.01183 0.01369 0.01643 Eigenvalues --- 0.01747 0.01802 0.01883 0.02086 0.02100 Eigenvalues --- 0.02149 0.02158 0.02186 0.02193 0.02197 Eigenvalues --- 0.02208 0.02213 0.02223 0.02233 0.02243 Eigenvalues --- 0.02256 0.02265 0.02268 0.02284 0.02366 Eigenvalues --- 0.02481 0.02548 0.02742 0.03573 0.04469 Eigenvalues --- 0.04710 0.04948 0.05147 0.05459 0.05552 Eigenvalues --- 0.05661 0.05945 0.06725 0.06947 0.07462 Eigenvalues --- 0.07788 0.08545 0.08706 0.09420 0.12728 Eigenvalues --- 0.14396 0.15561 0.15762 0.15962 0.15977 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16008 Eigenvalues --- 0.16018 0.16024 0.16225 0.17253 0.17911 Eigenvalues --- 0.18873 0.19859 0.20921 0.21613 0.22018 Eigenvalues --- 0.22514 0.22908 0.23123 0.23606 0.23934 Eigenvalues --- 0.24542 0.24612 0.24779 0.24940 0.24956 Eigenvalues --- 0.25087 0.25176 0.25698 0.25943 0.26774 Eigenvalues --- 0.27685 0.29283 0.30449 0.30731 0.31147 Eigenvalues --- 0.33169 0.33905 0.34463 0.34576 0.34645 Eigenvalues --- 0.34698 0.34727 0.34939 0.35379 0.35466 Eigenvalues --- 0.35493 0.35510 0.35536 0.35573 0.35604 Eigenvalues --- 0.35649 0.35823 0.36098 0.36263 0.37517 Eigenvalues --- 0.38734 0.39608 0.40009 0.42016 0.42546 Eigenvalues --- 0.42968 0.43825 0.45732 0.45883 0.46453 Eigenvalues --- 0.46809 0.47005 0.47096 0.47453 0.47606 Eigenvalues --- 0.48072 0.49521 0.49995 0.50804 0.52517 Eigenvalues --- 0.53107 0.53704 0.54081 0.56120 0.60135 Eigenvalues --- 0.64841 0.67986 1.29792 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.07299161D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64805 0.35195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 -0.00000 0.00000 -0.00000 2.84720 R25 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 -0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 -0.00000 0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 -0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 -0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 -0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 -0.00000 0.00000 0.00000 1.92731 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 -0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 -0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 -0.00000 0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A51 2.10520 0.00000 -0.00000 0.00000 -0.00000 2.10520 A52 2.09825 0.00000 -0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 0.00000 2.07959 A54 2.08632 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 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.142260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962967 7.948311 6.665646 2 9 0 -2.010525 10.803494 2.889469 3 9 0 2.351582 9.527646 -0.056472 4 8 0 1.107005 8.410729 4.443503 5 7 0 1.133760 11.171690 5.057069 6 7 0 2.183349 10.902697 5.859228 7 7 0 2.699756 12.558009 4.411452 8 7 0 -0.483234 7.355959 6.490840 9 7 0 3.712843 4.223775 12.038460 10 6 0 3.095150 11.758146 5.437192 11 6 0 1.460176 12.154677 4.198910 12 6 0 -0.086815 10.393297 5.138228 13 6 0 -0.044896 9.172975 4.183261 14 6 0 -1.330331 8.308390 4.366554 15 6 0 -1.303939 7.079808 3.447390 16 6 0 -1.463454 7.861273 5.799184 17 6 0 -2.194619 7.256413 8.036311 18 6 0 -0.876043 7.013179 7.769886 19 6 0 2.938081 4.697209 11.319820 20 6 0 0.107404 6.424091 8.696801 21 6 0 -0.143054 6.371274 10.074290 22 6 0 0.779555 5.802815 10.938209 23 6 0 1.975702 5.284890 10.427237 24 6 0 2.242338 5.339672 9.054889 25 6 0 1.310077 5.907223 8.199056 26 6 0 0.061692 9.664238 2.744580 27 6 0 1.175936 9.352364 1.966551 28 6 0 1.266818 9.841259 0.672425 29 6 0 0.287970 10.639857 0.103564 30 6 0 -0.828558 10.957003 0.870745 31 6 0 -0.919290 10.467354 2.162873 32 1 0 4.076013 11.811315 5.887861 33 1 0 0.771410 12.538899 3.458877 34 1 0 0.972242 7.973961 5.304232 35 1 0 -2.195428 8.928855 4.119157 36 1 0 -2.751100 7.052132 8.938948 37 1 0 -1.057152 6.791645 10.479499 38 1 0 0.584295 5.765068 12.003821 39 1 0 3.171263 4.936951 8.667235 40 1 0 1.505691 5.947101 7.133794 41 1 0 1.965941 8.735293 2.374552 42 1 0 0.401514 11.001131 -0.911380 43 1 0 -1.627578 11.577905 0.483168 44 1 0 -0.935366 11.038203 4.904214 45 1 0 -0.170920 10.053448 6.171988 46 1 0 -0.416207 6.479059 3.655974 47 1 0 -2.191980 6.465905 3.611658 48 1 0 -1.283469 7.386419 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828947 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660088 4.226032 4.800651 0.000000 5 N 5.455352 3.836742 5.507655 2.828442 0.000000 6 N 5.988595 5.139834 6.075737 3.061487 1.348130 7 N 7.641803 5.251810 5.409868 4.442727 2.188846 8 N 2.555487 5.214211 7.457861 2.798747 4.385222 9 N 9.343754 12.639371 13.276726 9.055625 10.181602 10 C 7.261179 5.785342 5.975648 4.018126 2.082180 11 C 6.583502 3.947924 5.079781 3.768515 1.345083 12 C 4.072249 2.987615 5.803451 2.416283 1.449927 13 C 4.022086 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882706 2.440696 3.840188 15 C 3.723418 3.830977 5.624215 2.928522 5.027618 16 C 1.734033 4.174015 7.184707 2.957538 4.272601 17 C 1.716917 6.253452 9.556127 5.014123 5.939982 18 C 2.539502 6.282676 8.831307 4.117092 5.356482 19 C 8.188612 11.525894 12.373242 8.026631 9.186758 20 C 3.984472 7.575613 9.554485 4.799633 6.069659 21 C 4.696574 8.646021 10.900377 6.117825 7.060223 22 C 6.071607 9.877933 11.714463 7.006400 7.971078 23 C 6.755281 10.156916 11.315936 6.806656 8.012614 24 C 6.293543 9.271063 10.028358 5.655551 7.157091 25 C 4.977579 7.949314 9.074466 4.518070 6.133334 26 C 5.240966 2.369173 3.620518 2.355908 2.961308 27 C 6.417427 3.620924 2.346378 2.650796 3.586506 28 C 7.575819 4.072120 1.344007 4.036458 4.583978 29 C 7.802175 3.615401 2.349706 4.947211 5.053258 30 C 6.869411 2.344325 3.607781 4.795260 4.628401 31 C 5.549519 1.353413 4.062899 3.679246 3.617661 32 H 8.066907 6.859447 6.597265 4.739744 3.123490 33 H 6.730709 3.327915 4.891039 4.257218 2.134192 34 H 4.164129 4.768044 5.749232 0.974567 3.211331 35 H 2.834641 2.249577 6.202397 3.358529 4.122315 36 H 2.452738 7.156631 10.634054 6.077810 6.865266 37 H 4.417633 8.637848 11.406658 6.613490 7.306685 38 H 6.770947 10.732672 12.756604 8.026901 8.819911 39 H 7.120633 9.728815 9.891886 5.845357 7.487101 40 H 4.918629 7.345926 8.076866 3.669616 5.634488 41 H 6.582322 4.511638 2.585811 2.263553 3.718125 42 H 8.834635 4.505934 2.589361 5.990215 6.015618 43 H 7.292479 2.556686 4.508712 5.761354 5.358224 44 H 4.094049 2.295704 6.139562 3.359635 2.079055 45 H 3.531406 3.836880 6.740415 2.705416 2.048341 46 H 4.207471 4.672272 5.544077 2.582968 5.136755 47 H 3.481205 4.401041 6.593435 3.918878 5.940890 48 H 4.619404 3.527799 4.881478 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482069 6.443338 0.000000 9 N 9.226606 11.342709 7.628481 0.000000 10 C 1.319579 1.359508 5.770117 10.036185 0.000000 11 C 2.201611 1.320761 5.661933 11.376830 2.088952 12 C 2.435770 3.602661 3.348451 10.005678 3.475211 13 C 3.281140 4.363903 2.969613 10.015953 4.256212 14 C 4.615675 5.856867 2.477354 10.048672 5.712440 15 C 5.708995 6.853443 3.164238 10.350435 6.722957 16 C 4.749004 6.427866 1.301753 8.885607 6.008122 17 C 6.099318 8.074741 2.308079 7.753205 7.416379 18 C 5.304606 7.403416 1.381215 6.859983 6.612605 19 C 8.300347 10.467785 6.487942 1.157946 9.191670 20 C 5.693793 7.918930 2.466475 5.385839 6.928478 21 C 6.611557 8.855788 3.731815 4.830907 7.810699 22 C 7.333176 9.587407 4.877088 3.508290 8.431437 23 C 7.243588 9.466371 5.082412 2.596086 8.249651 24 C 6.415838 8.595065 4.250707 3.508462 7.416996 25 C 5.584994 7.778825 2.869286 4.832008 6.711756 26 C 3.966893 4.255791 4.433910 11.371268 4.564699 27 C 4.309449 4.309958 5.216097 11.583681 4.638590 28 C 5.373045 4.838840 6.564553 12.912239 5.451629 29 C 6.065412 5.296596 7.223298 13.976323 6.130124 30 C 5.827478 5.248698 6.683729 13.808640 6.073694 31 C 4.845507 4.745993 5.348104 12.568458 5.338824 32 H 2.099663 2.152073 6.403164 9.774074 1.080750 33 H 3.229925 2.150880 6.134313 12.304575 3.150092 34 H 3.217498 4.979444 1.976960 8.180746 4.341022 35 H 5.108580 6.100740 3.321218 10.943528 6.142664 36 H 6.975694 8.973557 3.350934 7.706435 8.281757 37 H 6.982012 9.175321 4.069058 5.637124 8.205644 38 H 8.167510 10.404964 5.836395 3.487778 9.238072 39 H 6.667158 8.741540 4.893224 3.488135 7.547692 40 H 5.161557 7.248520 2.520733 5.647753 6.258840 41 H 4.109486 4.393246 4.984460 10.807246 4.448879 42 H 7.001840 6.003194 8.298368 14.986521 6.937804 43 H 6.624280 5.926031 7.431451 14.701295 6.846824 44 H 3.264475 3.970736 4.034937 10.905949 4.128855 45 H 2.522226 4.196796 2.734163 9.136968 3.756745 46 H 5.583959 6.872672 2.968149 9.612566 6.585676 47 H 6.624213 7.853820 3.464346 10.531148 7.700268 48 H 6.029490 6.830852 4.169258 11.308427 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827471 3.914017 2.551087 1.534592 0.000000 16 C 5.435238 2.956881 2.518745 1.506673 2.483358 17 C 7.216382 4.762537 4.810458 3.914174 4.677894 18 C 6.681676 4.355881 4.268419 3.669688 4.344134 19 C 10.416592 8.933503 8.936503 8.922324 9.254548 20 C 7.409496 5.334393 5.286927 4.936466 5.475232 21 C 8.398702 6.367458 6.524061 6.143312 6.765018 22 C 9.285879 7.447341 7.593880 7.342763 7.879341 23 C 9.287185 7.636976 7.628057 7.536795 7.918083 24 C 8.404559 6.804727 6.607451 6.599828 6.859169 25 C 7.419864 5.607569 5.350485 5.236929 5.548546 26 C 3.205171 2.506618 1.523976 2.531176 3.006355 27 C 3.594048 3.568980 2.537009 3.623710 3.675211 28 C 4.222012 4.698986 3.806990 4.768802 4.683465 29 C 4.521129 5.054612 4.348157 5.121301 5.137052 30 C 4.213005 4.367993 3.843130 4.414478 4.679501 31 C 3.557298 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181543 6.619170 7.568814 33 H 1.081515 2.856638 3.538437 4.810240 5.840281 34 H 4.351805 2.646194 1.931004 2.508570 3.070565 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138721 5.719026 5.868396 4.950106 5.679106 37 H 8.633937 6.514800 6.807202 6.304223 7.042336 38 H 10.124767 8.307060 8.553996 8.274183 8.860388 39 H 8.659637 7.269158 6.956550 7.080027 7.201808 40 H 6.866558 5.127086 4.638559 4.612626 4.771438 41 H 3.908487 3.821085 2.739792 3.875013 3.818864 42 H 5.344764 6.099647 5.431097 6.173066 6.106081 43 H 4.865555 5.044485 4.688204 5.085153 5.396687 44 H 2.735433 1.091195 2.189015 2.810152 4.234037 45 H 3.311900 1.091434 2.178565 2.765692 4.189236 46 H 6.002353 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402234 3.774156 2.455041 2.421090 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939432 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487256 3.722055 1.400473 26 C 3.861005 6.236263 5.758572 10.318901 6.777136 27 C 4.886595 7.252285 6.584914 10.595247 7.417062 28 C 6.136644 8.537552 7.934976 11.942420 8.798403 29 C 6.574808 8.974375 8.560386 12.966979 9.573349 30 C 5.854584 8.179598 7.946959 12.749736 9.092330 31 C 4.506721 6.814241 6.585726 11.490150 7.752051 32 H 6.804146 8.042624 7.147516 9.022836 7.256871 33 H 5.687868 7.593082 7.199478 11.312868 8.078839 34 H 2.488030 4.243599 3.227802 7.126634 3.828781 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734777 2.724680 4.588538 2.160855 38 H 6.861841 5.068294 4.649363 2.673665 3.405600 39 H 6.185303 5.879681 4.636447 2.673585 3.405832 40 H 3.776382 4.027546 2.685850 4.597475 2.150748 41 H 4.924710 7.180032 6.336574 9.862504 6.983312 42 H 7.639927 10.041115 9.638480 13.991993 10.646734 43 H 6.488476 8.720481 8.631210 13.624325 9.850671 44 H 3.342563 5.069288 4.941296 9.816913 6.063094 45 H 2.572014 3.923578 3.506239 8.053282 4.429941 46 H 2.756918 4.791073 4.173848 8.553407 5.068247 47 H 2.695009 4.494715 4.395686 9.426641 5.581003 48 H 3.437686 5.711740 5.399021 10.228908 6.520753 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086334 9.047946 7.954690 6.739802 27 C 8.738538 9.656452 9.421633 8.214831 7.122577 28 C 10.120455 11.042318 10.789781 9.564604 8.492861 29 C 10.854582 11.875528 11.751695 10.584788 9.432895 30 C 10.305536 11.423901 11.461382 10.390623 9.153042 31 C 8.942646 10.082188 10.175393 9.153628 7.886721 32 H 8.057342 8.513208 8.222619 7.434689 6.917393 33 H 9.090629 10.065550 10.130598 9.236226 8.169369 34 H 5.154215 6.040918 5.872241 4.756054 3.572890 35 H 6.798313 8.069828 8.394562 7.545691 6.169636 36 H 2.924803 4.245393 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326007 9.129247 8.760771 7.498903 6.507917 42 H 11.933862 12.945199 12.795222 11.608931 10.477282 43 H 11.013738 12.184163 12.307321 11.285664 10.016056 44 H 7.009826 8.170638 8.489917 7.732992 6.498073 45 H 5.365365 6.456635 6.741978 6.029479 4.847013 46 H 6.425030 7.410675 7.279922 6.124896 4.893531 47 H 6.780314 7.933981 8.075672 7.110580 5.798340 48 H 7.825463 8.926271 8.915592 7.805031 6.523242 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532172 5.462011 6.242874 7.012823 7.067965 33 H 3.045914 3.541847 3.909860 3.885640 3.429391 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287323 8.326283 9.605119 10.008582 9.167338 37 H 8.326618 9.165928 10.529943 11.148009 10.475238 38 H 10.060327 10.675463 12.061580 12.863416 12.365182 39 H 8.191124 8.269000 9.570587 10.685175 10.631314 40 H 5.930214 6.197173 7.547902 8.539844 8.353061 41 H 2.150819 1.082288 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918367 4.970058 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693907 4.799847 5.516133 5.289567 47 H 4.007517 4.730844 5.656447 5.989887 5.435208 48 H 2.667807 3.178177 3.938528 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969839 4.927913 0.000000 35 H 2.796883 7.125158 4.719165 3.514308 0.000000 36 H 7.806052 8.863883 8.517269 5.284335 5.202042 37 H 9.093740 8.522301 9.255469 5.683282 6.805681 38 H 11.009837 9.281926 10.905772 7.064998 8.938922 39 H 9.467032 7.469965 9.522389 5.036756 8.088367 40 H 7.143058 6.522876 7.582611 2.782090 5.628248 41 H 3.371854 5.124223 4.131596 3.185921 4.516426 42 H 3.388285 7.770974 4.647655 6.937098 6.028660 43 H 2.134573 7.861052 3.941255 6.556686 4.534350 44 H 2.800193 5.165190 2.693358 3.631605 2.579422 45 H 4.099314 4.605135 3.798214 2.526674 3.094747 46 H 4.288233 7.320814 6.178264 2.622838 3.062951 47 H 4.441881 8.546476 6.759163 3.892472 2.514694 48 H 3.111373 7.776530 5.647430 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304476 0.000000 38 H 4.709017 2.464095 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753940 4.298274 4.959764 2.479107 0.000000 41 H 8.256803 8.866060 10.171233 7.448359 5.535000 42 H 11.070796 12.231092 13.937438 11.670289 9.564897 43 H 9.656352 11.097761 13.092245 11.580591 9.260354 44 H 5.955226 7.009414 8.973278 8.261355 6.070346 45 H 4.829212 5.475346 7.278106 6.601134 4.538521 46 H 5.804305 6.860686 8.437851 6.353012 4.008978 47 H 5.388533 6.968585 8.867202 7.527345 5.132969 48 H 6.710724 8.105307 9.917954 8.070478 5.680432 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967392 4.507337 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522394 6.479084 6.126365 4.755357 4.377984 47 H 4.895800 6.910308 6.019846 4.914843 4.848756 48 H 3.518342 5.183178 4.621493 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867321690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000002 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3233 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2370 52. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000034 -0.000002956 -0.000001199 2 9 -0.000000985 -0.000001320 -0.000000237 3 9 0.000000969 0.000002815 0.000000918 4 8 0.000000357 0.000000856 0.000000215 5 7 -0.000001998 0.000000579 0.000000967 6 7 -0.000002131 0.000001531 0.000001191 7 7 -0.000002753 0.000002109 0.000001482 8 7 0.000000712 -0.000000829 -0.000000441 9 7 0.000001335 0.000001286 0.000000194 10 6 -0.000002662 0.000002133 0.000001619 11 6 -0.000002455 0.000001228 0.000001165 12 6 -0.000001288 -0.000000103 0.000000265 13 6 0.000000008 -0.000000152 0.000000054 14 6 0.000000445 -0.000001074 -0.000000655 15 6 0.000001823 -0.000000897 -0.000000902 16 6 0.000000441 -0.000001473 -0.000000715 17 6 0.000000202 -0.000002587 -0.000001114 18 6 0.000000443 -0.000001474 -0.000000818 19 6 0.000001248 0.000000681 0.000000107 20 6 0.000000588 -0.000000883 -0.000000497 21 6 0.000000157 -0.000001369 -0.000000642 22 6 0.000000244 -0.000000832 -0.000000346 23 6 0.000000925 0.000000281 -0.000000192 24 6 0.000001469 0.000000774 -0.000000259 25 6 0.000001199 0.000000203 -0.000000284 26 6 -0.000000078 0.000000390 0.000000171 27 6 0.000000428 0.000001476 0.000000472 28 6 0.000000629 0.000001790 0.000000470 29 6 -0.000000032 0.000001102 0.000000531 30 6 -0.000000473 0.000000087 0.000000139 31 6 -0.000000414 -0.000000306 -0.000000024 32 1 -0.000002781 0.000002889 0.000001941 33 1 -0.000002615 0.000000797 0.000001001 34 1 0.000000492 0.000000547 0.000000088 35 1 0.000000127 -0.000001743 -0.000000757 36 1 0.000000041 -0.000003248 -0.000001341 37 1 -0.000000247 -0.000002264 -0.000000852 38 1 0.000000061 -0.000001270 -0.000000506 39 1 0.000001858 0.000001598 0.000000162 40 1 0.000001519 0.000000601 -0.000000148 41 1 0.000000853 0.000001962 0.000000588 42 1 0.000000117 0.000001448 0.000000542 43 1 -0.000000800 -0.000000485 0.000000035 44 1 -0.000001836 -0.000000903 0.000000153 45 1 -0.000001505 -0.000000580 0.000000146 46 1 0.000002242 -0.000000221 -0.000000675 47 1 0.000002260 -0.000001596 -0.000001262 48 1 0.000001897 -0.000000598 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003248 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000082 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 31 DE= -2.41D-11 DEPred=-2.14D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00285 0.00316 0.00390 0.00709 Eigenvalues --- 0.00897 0.01030 0.01208 0.01478 0.01658 Eigenvalues --- 0.01736 0.01791 0.01888 0.02088 0.02099 Eigenvalues --- 0.02147 0.02159 0.02174 0.02194 0.02197 Eigenvalues --- 0.02210 0.02214 0.02222 0.02233 0.02242 Eigenvalues --- 0.02259 0.02264 0.02283 0.02284 0.02388 Eigenvalues --- 0.02483 0.02631 0.02798 0.03581 0.04351 Eigenvalues --- 0.04608 0.04999 0.05298 0.05517 0.05549 Eigenvalues --- 0.05667 0.05968 0.06694 0.06911 0.07833 Eigenvalues --- 0.07984 0.08517 0.08730 0.09505 0.12645 Eigenvalues --- 0.13578 0.15666 0.15789 0.15967 0.15992 Eigenvalues --- 0.15994 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16022 0.16052 0.16221 0.17270 0.17613 Eigenvalues --- 0.19046 0.19944 0.21160 0.21983 0.22127 Eigenvalues --- 0.22570 0.22897 0.23254 0.23648 0.23957 Eigenvalues --- 0.24562 0.24650 0.24801 0.24928 0.24988 Eigenvalues --- 0.25086 0.25218 0.25662 0.25945 0.26837 Eigenvalues --- 0.27767 0.29325 0.30492 0.30762 0.31584 Eigenvalues --- 0.33182 0.33889 0.34522 0.34531 0.34626 Eigenvalues --- 0.34701 0.34748 0.34949 0.35389 0.35460 Eigenvalues --- 0.35496 0.35512 0.35538 0.35565 0.35644 Eigenvalues --- 0.35662 0.35807 0.36105 0.36385 0.38333 Eigenvalues --- 0.38875 0.39579 0.40063 0.42052 0.42505 Eigenvalues --- 0.42821 0.43769 0.45624 0.45882 0.46419 Eigenvalues --- 0.46693 0.47001 0.47284 0.47625 0.47789 Eigenvalues --- 0.48082 0.49565 0.50206 0.52221 0.52832 Eigenvalues --- 0.53641 0.53999 0.55081 0.56200 0.60118 Eigenvalues --- 0.64646 0.67486 1.29643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.19929579D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23400284D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73997 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14318 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90417 A21 1.91242 -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 0.000258 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.858760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962993 7.948247 6.665624 2 9 0 -2.010518 10.803521 2.889485 3 9 0 2.351557 9.527636 -0.056488 4 8 0 1.106991 8.410703 4.443486 5 7 0 1.133789 11.171655 5.057075 6 7 0 2.183372 10.902642 5.859237 7 7 0 2.699807 12.557958 4.411477 8 7 0 -0.483241 7.355969 6.490839 9 7 0 3.712874 4.223872 12.038480 10 6 0 3.095186 11.758082 5.437212 11 6 0 1.460221 12.154645 4.198927 12 6 0 -0.086800 10.393282 5.138229 13 6 0 -0.044902 9.172966 4.183256 14 6 0 -1.330346 8.308395 4.366553 15 6 0 -1.303979 7.079821 3.447377 16 6 0 -1.463467 7.861263 5.799178 17 6 0 -2.194641 7.256353 8.036288 18 6 0 -0.876054 7.013161 7.769876 19 6 0 2.938105 4.697286 11.319834 20 6 0 0.107400 6.424096 8.696797 21 6 0 -0.143079 6.371242 10.074279 22 6 0 0.779538 5.802806 10.938204 23 6 0 1.975717 5.284942 10.427245 24 6 0 2.242374 5.339761 9.054903 25 6 0 1.310104 5.907288 8.199063 26 6 0 0.061683 9.664237 2.744578 27 6 0 1.175920 9.352353 1.966541 28 6 0 1.266801 9.841258 0.672418 29 6 0 0.287962 10.639874 0.103568 30 6 0 -0.828558 10.957029 0.870757 31 6 0 -0.919290 10.467371 2.162882 32 1 0 4.076048 11.811235 5.887884 33 1 0 0.771465 12.538881 3.458892 34 1 0 0.972233 7.973945 5.304220 35 1 0 -2.195438 8.928874 4.119168 36 1 0 -2.751126 7.052047 8.938917 37 1 0 -1.057202 6.791566 10.479481 38 1 0 0.584262 5.765031 12.003812 39 1 0 3.171323 4.937088 8.667257 40 1 0 1.505736 5.947195 7.133806 41 1 0 1.965918 8.735269 2.374532 42 1 0 0.401505 11.001154 -0.911374 43 1 0 -1.627571 11.577945 0.483189 44 1 0 -0.935338 11.038205 4.904213 45 1 0 -0.170914 10.053432 6.171987 46 1 0 -0.416253 6.479059 3.655947 47 1 0 -2.192027 6.465928 3.611647 48 1 0 -1.283514 7.386440 2.399202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828977 0.000000 3 F 8.713535 5.416118 0.000000 4 O 4.660100 4.226033 4.800650 0.000000 5 N 5.455402 3.836748 5.507656 2.828438 0.000000 6 N 5.988637 5.139841 6.075749 3.061488 1.348130 7 N 7.641853 5.251825 5.409884 4.442726 2.188845 8 N 2.555486 5.214205 7.457861 2.798742 4.385194 9 N 9.343755 12.639347 13.276722 9.055613 10.181521 10 C 7.261224 5.785353 5.975668 4.018128 2.082181 11 C 6.583555 3.947937 5.079785 3.768512 1.345082 12 C 4.072299 2.987614 5.803448 2.416283 1.449927 13 C 4.022106 2.862900 4.883056 1.405568 2.479442 14 C 2.842705 2.978257 5.882707 2.440696 3.840188 15 C 3.723385 3.830977 5.624216 2.928524 5.027618 16 C 1.734033 4.174022 7.184708 2.957540 4.272605 17 C 1.716917 6.253470 9.556132 5.014133 5.940013 18 C 2.539502 6.282678 8.831309 4.117094 5.356475 19 C 8.188613 11.525874 12.373238 8.026619 9.186684 20 C 3.984472 7.575606 9.554485 4.799629 6.069626 21 C 4.696572 8.646022 10.900389 6.117836 7.060219 22 C 6.071606 9.877927 11.714472 7.006406 7.971054 23 C 6.755282 10.156899 11.315933 6.806646 8.012549 24 C 6.293544 9.271038 10.028342 5.655524 7.156995 25 C 4.977580 7.949292 9.074451 4.518042 6.133248 26 C 5.240982 2.369173 3.620518 2.355908 2.961311 27 C 6.417437 3.620925 2.346378 2.650795 3.586508 28 C 7.575828 4.072119 1.344008 4.036457 4.583979 29 C 7.802188 3.615401 2.349705 4.947211 5.053261 30 C 6.869430 2.344324 3.607780 4.795260 4.628405 31 C 5.549540 1.353413 4.062899 3.679246 3.617666 32 H 8.066949 6.859459 6.597291 4.739748 3.123491 33 H 6.730768 3.327932 4.891031 4.257212 2.134192 34 H 4.164142 4.768044 5.749233 0.974567 3.211313 35 H 2.834644 2.249582 6.202401 3.358529 4.122316 36 H 2.452738 7.156653 10.634059 6.077821 6.865306 37 H 4.417630 8.637860 11.406680 6.613514 7.306717 38 H 6.770945 10.732670 12.756620 8.026915 8.819904 39 H 7.120635 9.728780 9.891859 5.845316 7.486974 40 H 4.918632 7.345897 8.076837 3.669563 5.634371 41 H 6.582327 4.511639 2.585811 2.263552 3.718124 42 H 8.834647 4.505934 2.589361 5.990215 6.015621 43 H 7.292500 2.556685 4.508712 5.761354 5.358229 44 H 4.094117 2.295696 6.139548 3.359635 2.079054 45 H 3.531457 3.836873 6.740417 2.705423 2.048341 46 H 4.207440 4.672271 5.544075 2.582971 5.136755 47 H 3.481153 4.401043 6.593438 3.918880 5.940891 48 H 4.619376 3.527797 4.881483 3.307979 5.218764 6 7 8 9 10 6 N 0.000000 7 N 2.258935 0.000000 8 N 4.482034 6.443309 0.000000 9 N 9.226505 11.342596 7.628482 0.000000 10 C 1.319579 1.359507 5.770084 10.036065 0.000000 11 C 2.201611 1.320762 5.661908 11.376740 2.088953 12 C 2.435771 3.602661 3.348431 10.005628 3.475213 13 C 3.281143 4.363907 2.969605 10.015935 4.256217 14 C 4.615673 5.856871 2.477356 10.048675 5.712441 15 C 5.708997 6.853450 3.164258 10.350474 6.722962 16 C 4.749003 6.427870 1.301753 8.885607 6.008123 17 C 6.099342 8.074769 2.308079 7.753207 7.416403 18 C 5.304591 7.403405 1.381215 6.859984 6.612590 19 C 8.300252 10.467681 6.487943 1.157946 9.191559 20 C 5.693749 7.918889 2.466474 5.385840 6.928431 21 C 6.611546 8.855777 3.731815 4.830907 7.810685 22 C 7.333142 9.587371 4.877088 3.508290 8.431397 23 C 7.243505 9.466284 5.082413 2.596087 8.249556 24 C 6.415716 8.594942 4.250706 3.508463 7.416861 25 C 5.584885 7.778721 2.869285 4.832009 6.711641 26 C 3.966902 4.255804 4.433905 11.371253 4.564713 27 C 4.309460 4.309971 5.216094 11.583671 4.638607 28 C 5.373056 4.838856 6.564551 12.912230 5.451648 29 C 6.065423 5.296614 7.223297 13.976310 6.130143 30 C 5.827488 5.248717 6.683726 13.808622 6.073711 31 C 4.845515 4.746009 5.348100 12.568439 5.338838 32 H 2.099664 2.152072 6.403130 9.773935 1.080750 33 H 3.229925 2.150880 6.134295 12.304495 3.150092 34 H 3.217479 4.979426 1.976957 8.180734 4.341004 35 H 5.108579 6.100748 3.321215 10.943523 6.142668 36 H 6.975728 8.973597 3.350934 7.706437 8.281791 37 H 6.982042 9.175351 4.069060 5.637123 8.205674 38 H 8.167496 10.404948 5.836396 3.487777 9.238054 39 H 6.666998 8.741377 4.893222 3.488137 7.547513 40 H 5.161412 7.248384 2.520731 5.647754 6.258689 41 H 4.109496 4.393255 4.984459 10.807240 4.448893 42 H 7.001852 6.003214 8.298368 14.986509 6.937824 43 H 6.624290 5.926050 7.431448 14.701275 6.846841 44 H 3.264475 3.970732 4.034927 10.905905 4.128854 45 H 2.522227 4.196795 2.734140 9.136920 3.756745 46 H 5.583961 6.872676 2.968176 9.612617 6.585681 47 H 6.624214 7.853827 3.464371 10.531200 7.700273 48 H 6.029496 6.830864 4.169276 11.308467 6.893024 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550129 0.000000 14 C 4.754893 2.547282 1.559951 0.000000 15 C 5.827476 3.914017 2.551088 1.534592 0.000000 16 C 5.435245 2.956888 2.518749 1.506673 2.483356 17 C 7.216414 4.762569 4.810472 3.914174 4.677878 18 C 6.681670 4.355881 4.268420 3.669690 4.344141 19 C 10.416509 8.933457 8.936487 8.922327 9.254584 20 C 7.409463 5.334374 5.286921 4.936468 5.475251 21 C 8.398696 6.367461 6.524067 6.143314 6.765028 22 C 9.285852 7.447330 7.593879 7.342765 7.879359 23 C 9.287115 7.636936 7.628042 7.536797 7.918115 24 C 8.404458 6.804665 6.607423 6.599829 6.859211 25 C 7.419777 5.607511 5.350458 5.236930 5.548584 26 C 3.205179 2.506615 1.523976 2.531177 3.006355 27 C 3.594053 3.568978 2.537009 3.623710 3.675212 28 C 4.222018 4.698983 3.806989 4.768802 4.683465 29 C 4.521138 5.054609 4.348158 5.121304 5.137053 30 C 4.213017 4.367990 3.843130 4.414481 4.679502 31 C 3.557309 3.090505 2.553811 3.112283 3.643269 32 H 3.132581 4.461152 5.181550 6.619172 7.568821 33 H 1.081515 2.856640 3.538438 4.810247 5.840286 34 H 4.351789 2.646185 1.931004 2.508575 3.070580 35 H 4.876044 2.762125 2.165293 1.092967 2.159861 36 H 8.138763 5.719066 5.868412 4.950105 5.679086 37 H 8.633968 6.514830 6.807221 6.304226 7.042334 38 H 10.124757 8.307061 8.554003 8.274186 8.860401 39 H 8.659503 7.269076 6.956510 7.080028 7.201860 40 H 6.866442 5.127006 4.638515 4.612626 4.771488 41 H 3.908488 3.821083 2.739792 3.875013 3.818866 42 H 5.344773 6.099644 5.431097 6.173068 6.106083 43 H 4.865568 5.044482 4.688204 5.085156 5.396688 44 H 2.735429 1.091195 2.189012 2.810156 4.234038 45 H 3.311898 1.091434 2.178566 2.765688 4.189236 46 H 6.002355 4.198433 2.770035 2.164948 1.092005 47 H 6.785670 4.710259 3.502133 2.169576 1.092006 48 H 5.788167 4.239752 2.812238 2.173169 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595729 2.535412 1.474233 4.227894 0.000000 21 C 4.715939 3.024191 2.501917 3.721187 1.401068 22 C 5.973099 4.402233 3.774156 2.455041 2.421090 23 C 6.315411 5.195673 4.263912 1.438140 2.789754 24 C 5.539944 4.939433 3.765124 2.454940 2.421185 25 C 4.155739 3.758950 2.487257 3.722056 1.400473 26 C 3.861008 6.236274 5.758574 10.318887 6.777132 27 C 4.886596 7.252292 6.584916 10.595237 7.417059 28 C 6.136646 8.537559 7.934978 11.942411 8.798401 29 C 6.574813 8.974385 8.560389 12.966967 9.573347 30 C 5.854589 8.179611 7.946961 12.749720 9.092326 31 C 4.506726 6.814254 6.585728 11.490133 7.752045 32 H 6.804144 8.042645 7.147498 9.022708 7.256819 33 H 5.687880 7.593119 7.199478 11.312796 8.078814 34 H 2.488034 4.243609 3.227805 7.126623 3.828778 35 H 2.120851 4.259244 4.328787 9.803530 5.703653 36 H 3.488675 1.079887 2.209992 6.601592 2.936685 37 H 4.818146 2.734773 2.724679 4.588538 2.160855 38 H 6.861841 5.068292 4.649362 2.673665 3.405600 39 H 6.185302 5.879684 4.636447 2.673586 3.405831 40 H 3.776382 4.027550 2.685851 4.597476 2.150748 41 H 4.924710 7.180037 6.336576 9.862499 6.983311 42 H 7.639931 10.041124 9.638483 13.991982 10.646732 43 H 6.488481 8.720495 8.631212 13.624307 9.850666 44 H 3.342580 5.069334 4.941307 9.816874 6.063085 45 H 2.572020 3.923613 3.506239 8.053237 4.429921 46 H 2.756916 4.791058 4.173858 8.553455 5.068273 47 H 2.695005 4.494689 4.395693 9.426691 5.581027 48 H 3.437685 5.711726 5.399028 10.228944 6.520771 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791679 2.429223 1.399083 0.000000 25 C 2.417319 2.792008 2.407311 1.386966 0.000000 26 C 8.038052 9.086335 9.047935 7.954666 6.739780 27 C 8.738548 9.656457 9.421625 8.214810 7.122557 28 C 10.120463 11.042323 10.789774 9.564585 8.492843 29 C 10.854589 11.875530 11.751686 10.584769 9.432878 30 C 10.305540 11.423900 11.461369 10.390600 9.153023 31 C 8.942650 10.082186 10.175378 9.153604 7.886700 32 H 8.057324 8.513162 8.222511 7.434538 6.917267 33 H 9.090628 10.065530 10.130538 9.236138 8.169295 34 H 5.154225 6.040923 5.872231 4.756028 3.572862 35 H 6.798309 8.069823 8.394558 7.545687 6.169631 36 H 2.924799 4.245391 5.261257 5.280191 4.283859 37 H 1.084657 2.135811 3.386922 3.876128 3.403879 38 H 2.149328 1.084011 2.156895 3.409730 3.875977 39 H 3.875793 3.409883 2.155930 1.084140 2.150495 40 H 3.397763 3.875778 3.392079 2.145280 1.083807 41 H 8.326019 9.129256 8.760766 7.498883 6.507897 42 H 11.933870 12.945201 12.795214 11.608913 10.477266 43 H 11.013741 12.184159 12.307307 11.285641 10.016037 44 H 7.009836 8.170633 8.489885 7.732939 6.498027 45 H 5.365369 6.456625 6.741938 6.029416 4.846953 46 H 6.425047 7.410702 7.279966 6.124950 4.893581 47 H 6.780322 7.934001 8.075715 7.110640 5.798395 48 H 7.825473 8.926289 8.915624 7.805071 6.523277 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432457 1.385461 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393322 1.384769 32 H 5.532188 5.462031 6.242898 7.012846 7.067984 33 H 3.045917 3.541843 3.909855 3.885640 3.429398 34 H 3.199681 3.616850 5.002722 5.884063 5.638904 35 H 2.743147 4.022337 4.969873 5.021936 4.066196 36 H 7.287336 8.326292 9.605126 10.008594 9.167353 37 H 8.326636 9.165949 10.529962 11.148027 10.475253 38 H 10.060334 10.675475 12.061591 12.863425 12.365186 39 H 8.191089 8.268967 9.570556 10.685145 10.631282 40 H 5.930179 6.197138 7.547871 8.539816 8.353033 41 H 2.150820 1.082288 2.146898 3.405927 3.873842 42 H 3.907533 3.405974 2.145342 1.083293 2.165870 43 H 3.410240 3.874681 3.380722 2.166416 1.083590 44 H 2.746974 3.991169 4.918353 4.970043 4.035686 45 H 3.457269 4.471158 5.688348 6.113935 5.417751 46 H 3.347294 3.693905 4.799844 5.516131 5.289565 47 H 4.007518 4.730845 5.656449 5.989891 5.435211 48 H 2.667808 3.178180 3.938531 4.280690 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374561 0.000000 33 H 2.971439 4.165303 0.000000 34 H 4.434303 4.969822 4.927899 0.000000 35 H 2.796888 7.125160 4.719177 3.514310 0.000000 36 H 7.806069 8.863915 8.517316 5.284346 5.202042 37 H 9.093755 8.522330 9.255503 5.683304 6.805677 38 H 11.009840 9.281903 10.905767 7.065009 8.938917 39 H 9.466998 7.469762 9.522272 5.036717 8.088362 40 H 7.143027 6.522713 7.582511 2.782036 5.628245 41 H 3.371854 5.124242 4.131588 3.185922 4.516428 42 H 3.388285 7.770998 4.647655 6.937099 6.028666 43 H 2.134573 7.861071 3.941266 6.556687 4.534357 44 H 2.800180 5.165189 2.693355 3.631601 2.579424 45 H 4.099310 4.605136 3.798213 2.526672 3.094737 46 H 4.288231 7.320821 6.178265 2.622857 3.062951 47 H 4.441883 8.546481 6.759170 3.892487 2.514695 48 H 3.111373 7.776544 5.647436 3.724606 2.483746 36 37 38 39 40 36 H 0.000000 37 H 2.304466 0.000000 38 H 4.709013 2.464095 0.000000 39 H 6.294621 4.960209 4.302438 0.000000 40 H 4.753946 4.298274 4.959764 2.479106 0.000000 41 H 8.256809 8.866083 10.171249 7.448326 5.534962 42 H 11.070807 12.231109 13.937447 11.670260 9.564871 43 H 9.656369 11.097774 13.092247 11.580559 9.260327 44 H 5.955281 7.009451 8.973285 8.261283 6.070281 45 H 4.829255 5.475379 7.278108 6.601053 4.538439 46 H 5.804284 6.860691 8.437873 6.353078 4.009043 47 H 5.388500 6.968572 8.867213 7.527421 5.133044 48 H 6.710706 8.105307 9.917968 8.070528 5.680477 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485542 5.967377 4.507323 0.000000 45 H 4.552391 7.169369 6.066994 1.778025 0.000000 46 H 3.522393 6.479082 6.126363 4.755359 4.377989 47 H 4.895801 6.910312 6.019848 4.914846 4.848755 48 H 3.518346 5.183181 4.621492 4.442038 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776201 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358655 0.0722461 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869767353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000031 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1359 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000127 -0.000002948 -0.000001117 2 9 -0.000001101 -0.000001409 -0.000000164 3 9 0.000000748 0.000002836 0.000001181 4 8 -0.000000003 0.000001105 0.000000129 5 7 -0.000002156 0.000000564 0.000001406 6 7 -0.000002031 0.000001091 0.000001348 7 7 -0.000003125 0.000002465 0.000001187 8 7 0.000001124 -0.000001064 -0.000000568 9 7 0.000001770 0.000001020 0.000000576 10 6 -0.000003092 0.000002000 0.000001661 11 6 -0.000001668 0.000001468 0.000000503 12 6 -0.000001210 0.000000760 0.000000429 13 6 0.000000787 -0.000001167 0.000000216 14 6 -0.000000016 -0.000001118 -0.000000773 15 6 0.000001828 -0.000000986 -0.000001276 16 6 0.000000271 -0.000000919 -0.000000891 17 6 0.000000414 -0.000002406 -0.000001116 18 6 0.000000242 -0.000001572 -0.000000661 19 6 0.000000480 0.000001071 -0.000000593 20 6 0.000000394 -0.000000817 -0.000000536 21 6 0.000000072 -0.000001177 -0.000000351 22 6 0.000000192 -0.000000831 -0.000000005 23 6 0.000001165 0.000000192 0.000000052 24 6 0.000001699 0.000000637 -0.000000502 25 6 0.000001462 -0.000000003 -0.000000389 26 6 -0.000000220 0.000000447 0.000000212 27 6 0.000000104 0.000001644 0.000000584 28 6 0.000001298 0.000001766 -0.000000252 29 6 -0.000000408 0.000000997 0.000000981 30 6 -0.000000609 0.000000187 0.000000088 31 6 -0.000000079 -0.000000434 -0.000000322 32 1 -0.000002878 0.000002792 0.000001974 33 1 -0.000002736 0.000000788 0.000001245 34 1 0.000000426 0.000000589 0.000000067 35 1 0.000000257 -0.000001817 -0.000000799 36 1 -0.000000012 -0.000003261 -0.000001330 37 1 -0.000000171 -0.000002272 -0.000000864 38 1 0.000000035 -0.000001193 -0.000000546 39 1 0.000001813 0.000001540 0.000000127 40 1 0.000001502 0.000000535 -0.000000101 41 1 0.000000906 0.000001894 0.000000634 42 1 0.000000191 0.000001465 0.000000450 43 1 -0.000000737 -0.000000506 0.000000058 44 1 -0.000001778 -0.000001046 0.000000522 45 1 -0.000001583 -0.000000658 0.000000034 46 1 0.000002315 -0.000000281 -0.000000591 47 1 0.000002382 -0.000001456 -0.000001232 48 1 0.000001861 -0.000000512 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003261 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000759 RMS 0.000000169 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 32 DE= 2.55D-11 DEPred=-2.86D-11 R=-8.91D-01 Trust test=-8.91D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00113 0.00269 0.00311 0.00360 0.00564 Eigenvalues --- 0.00740 0.00986 0.01171 0.01363 0.01648 Eigenvalues --- 0.01745 0.01805 0.01889 0.02087 0.02101 Eigenvalues --- 0.02150 0.02158 0.02188 0.02195 0.02196 Eigenvalues --- 0.02207 0.02212 0.02224 0.02233 0.02244 Eigenvalues --- 0.02260 0.02265 0.02274 0.02284 0.02359 Eigenvalues --- 0.02482 0.02593 0.02745 0.03576 0.04501 Eigenvalues --- 0.04749 0.04945 0.05165 0.05473 0.05569 Eigenvalues --- 0.05662 0.05947 0.06748 0.06983 0.07495 Eigenvalues --- 0.07861 0.08474 0.08721 0.09434 0.12793 Eigenvalues --- 0.14846 0.15596 0.15784 0.15962 0.15983 Eigenvalues --- 0.15994 0.16000 0.16002 0.16003 0.16015 Eigenvalues --- 0.16020 0.16061 0.16297 0.17304 0.17888 Eigenvalues --- 0.18914 0.20063 0.20802 0.22014 0.22210 Eigenvalues --- 0.22724 0.22896 0.23169 0.23591 0.24005 Eigenvalues --- 0.24503 0.24667 0.24803 0.24926 0.24971 Eigenvalues --- 0.25097 0.25206 0.25771 0.25911 0.26718 Eigenvalues --- 0.27890 0.29256 0.30468 0.30730 0.31075 Eigenvalues --- 0.33213 0.33886 0.34403 0.34568 0.34595 Eigenvalues --- 0.34688 0.34696 0.34950 0.35386 0.35492 Eigenvalues --- 0.35496 0.35523 0.35545 0.35592 0.35622 Eigenvalues --- 0.35686 0.35826 0.36106 0.36221 0.37777 Eigenvalues --- 0.39174 0.39591 0.39922 0.42020 0.42553 Eigenvalues --- 0.43041 0.43863 0.45797 0.45987 0.46430 Eigenvalues --- 0.46874 0.46991 0.47255 0.47406 0.47627 Eigenvalues --- 0.48091 0.49281 0.50137 0.51028 0.52607 Eigenvalues --- 0.53145 0.53622 0.54173 0.56105 0.60155 Eigenvalues --- 0.65167 0.68184 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.03372053D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57859 0.42141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73997 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14089 D97 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D99 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D100 0.00420 0.00000 -0.00000 0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 -0.00000 -0.00000 -3.11103 D102 0.02612 -0.00000 -0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 -0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 -0.00000 0.00000 0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.788876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962978 7.948280 6.665637 2 9 0 -2.010528 10.803501 2.889469 3 9 0 2.351575 9.527643 -0.056474 4 8 0 1.106998 8.410731 4.443502 5 7 0 1.133766 11.171684 5.057076 6 7 0 2.183345 10.902684 5.859246 7 7 0 2.699790 12.557970 4.411454 8 7 0 -0.483233 7.355973 6.490843 9 7 0 3.712855 4.223802 12.038464 10 6 0 3.095163 11.758112 5.437206 11 6 0 1.460204 12.154656 4.198907 12 6 0 -0.086816 10.393302 5.138228 13 6 0 -0.044900 9.172979 4.183261 14 6 0 -1.330337 8.308397 4.366556 15 6 0 -1.303953 7.079818 3.447387 16 6 0 -1.463458 7.861275 5.799184 17 6 0 -2.194627 7.256385 8.036301 18 6 0 -0.876045 7.013175 7.769883 19 6 0 2.938091 4.697231 11.319822 20 6 0 0.107405 6.424096 8.696801 21 6 0 -0.143062 6.371260 10.074287 22 6 0 0.779549 5.802806 10.938207 23 6 0 1.975709 5.284907 10.427239 24 6 0 2.242355 5.339708 9.054894 25 6 0 1.310091 5.907253 8.199059 26 6 0 0.061687 9.664241 2.744580 27 6 0 1.175930 9.352365 1.966550 28 6 0 1.266813 9.841259 0.672423 29 6 0 0.287965 10.639856 0.103562 30 6 0 -0.828563 10.957005 0.870743 31 6 0 -0.919294 10.467358 2.162872 32 1 0 4.076023 11.811271 5.887882 33 1 0 0.771448 12.538881 3.458866 34 1 0 0.972237 7.973967 5.304233 35 1 0 -2.195433 8.928866 4.119163 36 1 0 -2.751110 7.052088 8.938933 37 1 0 -1.057171 6.791609 10.479493 38 1 0 0.584282 5.765044 12.003817 39 1 0 3.171289 4.937007 8.667242 40 1 0 1.505713 5.947146 7.133800 41 1 0 1.965935 8.735294 2.374551 42 1 0 0.401508 11.001128 -0.911383 43 1 0 -1.627581 11.577908 0.483167 44 1 0 -0.935361 11.038215 4.904207 45 1 0 -0.170932 10.053454 6.171986 46 1 0 -0.416219 6.479068 3.655963 47 1 0 -2.191993 6.465916 3.611660 48 1 0 -1.283490 7.386434 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828964 0.000000 3 F 8.713532 5.416118 0.000000 4 O 4.660092 4.226031 4.800650 0.000000 5 N 5.455375 3.836752 5.507660 2.828437 0.000000 6 N 5.988607 5.139843 6.075753 3.061484 1.348130 7 N 7.641828 5.251827 5.409853 4.442703 2.188846 8 N 2.555487 5.214209 7.457858 2.798742 4.385205 9 N 9.343755 12.639369 13.276721 9.055623 10.181578 10 C 7.261194 5.785355 5.975653 4.018110 2.082180 11 C 6.583532 3.947940 5.079765 3.768495 1.345083 12 C 4.072275 2.987615 5.803451 2.416284 1.449926 13 C 4.022096 2.862900 4.883056 1.405567 2.479441 14 C 2.842706 2.978253 5.882706 2.440696 3.840187 15 C 3.723402 3.830970 5.624213 2.928525 5.027617 16 C 1.734033 4.174018 7.184705 2.957537 4.272600 17 C 1.716917 6.253464 9.556127 5.014125 5.939996 18 C 2.539502 6.282680 8.831305 4.117091 5.356479 19 C 8.188612 11.525894 12.373237 8.026629 9.186736 20 C 3.984472 7.575615 9.554481 4.799631 6.069646 21 C 4.696574 8.646028 10.900379 6.117829 7.060224 22 C 6.071608 9.877938 11.714464 7.006404 7.971074 23 C 6.755282 10.156916 11.315931 6.806654 8.012594 24 C 6.293543 9.271058 10.028346 5.655542 7.157057 25 C 4.977579 7.949309 9.074455 4.518059 6.133301 26 C 5.240974 2.369173 3.620518 2.355907 2.961313 27 C 6.417432 3.620924 2.346378 2.650795 3.586509 28 C 7.575824 4.072120 1.344007 4.036457 4.583985 29 C 7.802182 3.615401 2.349706 4.947210 5.053268 30 C 6.869421 2.344325 3.607781 4.795259 4.628412 31 C 5.549531 1.353413 4.062899 3.679245 3.617671 32 H 8.066917 6.859460 6.597275 4.739727 3.123490 33 H 6.730746 3.327935 4.891010 4.257197 2.134192 34 H 4.164133 4.768043 5.749231 0.974568 3.211319 35 H 2.834643 2.249576 6.202400 3.358529 4.122315 36 H 2.452738 7.156646 10.634054 6.077814 6.865286 37 H 4.417633 8.637860 11.406666 6.613499 7.306700 38 H 6.770948 10.732680 12.756609 8.026908 8.819915 39 H 7.120634 9.728805 9.891869 5.845343 7.487055 40 H 4.918629 7.345916 8.076848 3.669595 5.634441 41 H 6.582324 4.511638 2.585811 2.263552 3.718123 42 H 8.834641 4.505935 2.589362 5.990214 6.015629 43 H 7.292491 2.556686 4.508712 5.761353 5.358237 44 H 4.094089 2.295701 6.139554 3.359636 2.079055 45 H 3.531426 3.836874 6.740418 2.705422 2.048341 46 H 4.207458 4.672264 5.544067 2.582969 5.136752 47 H 3.481178 4.401038 6.593435 3.918879 5.940889 48 H 4.619388 3.527788 4.881482 3.307982 5.218764 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482043 6.443312 0.000000 9 N 9.226570 11.342660 7.628483 0.000000 10 C 1.319579 1.359508 5.770086 10.036133 0.000000 11 C 2.201611 1.320761 5.661914 11.376797 2.088952 12 C 2.435769 3.602660 3.348445 10.005673 3.475210 13 C 3.281140 4.363893 2.969609 10.015951 4.256206 14 C 4.615670 5.856860 2.477356 10.048675 5.712432 15 C 5.708993 6.853432 3.164248 10.350448 6.722948 16 C 4.748994 6.427859 1.301753 8.885608 6.008110 17 C 6.099320 8.074753 2.308079 7.753206 7.416382 18 C 5.304590 7.403404 1.381216 6.859984 6.612587 19 C 8.300312 10.467739 6.487943 1.157947 9.191620 20 C 5.693768 7.918906 2.466475 5.385840 6.928447 21 C 6.611546 8.855782 3.731815 4.830907 7.810685 22 C 7.333160 9.587391 4.877089 3.508290 8.431414 23 C 7.243554 9.466330 5.082413 2.596087 8.249605 24 C 6.415788 8.595004 4.250707 3.508462 7.416930 25 C 5.584946 7.778770 2.869287 4.832009 6.711696 26 C 3.966903 4.255787 4.433907 11.371266 4.564702 27 C 4.309461 4.309942 5.216093 11.583677 4.638591 28 C 5.373062 4.838832 6.564550 12.912236 5.451638 29 C 6.065430 5.296602 7.223295 13.976319 6.130140 30 C 5.827495 5.248713 6.683727 13.808638 6.073712 31 C 4.845519 4.746003 5.348102 12.568456 5.338836 32 H 2.099662 2.152073 6.403129 9.774008 1.080750 33 H 3.229925 2.150880 6.134301 12.304548 3.150092 34 H 3.217483 4.979415 1.976956 8.180745 4.340996 35 H 5.108575 6.100741 3.321217 10.943529 6.142660 36 H 6.975701 8.973579 3.350934 7.706435 8.281767 37 H 6.982016 9.175335 4.069059 5.637124 8.205649 38 H 8.167502 10.404960 5.836397 3.487778 9.238061 39 H 6.667096 8.741460 4.893224 3.488136 7.547608 40 H 5.161494 7.248447 2.520733 5.647754 6.258762 41 H 4.109494 4.393219 4.984456 10.807242 4.448870 42 H 7.001861 6.003203 8.298366 14.986517 6.937823 43 H 6.624297 5.926053 7.431449 14.701293 6.846845 44 H 3.264475 3.970741 4.034940 10.905950 4.128857 45 H 2.522225 4.196799 2.734156 9.136969 3.756746 46 H 5.583956 6.872651 2.968164 9.612586 6.585661 47 H 6.624208 7.853810 3.464355 10.531160 7.700258 48 H 6.029494 6.830844 4.169267 11.308444 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340057 1.550131 0.000000 14 C 4.754885 2.547283 1.559951 0.000000 15 C 5.827463 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956885 2.518746 1.506673 2.483358 17 C 7.216401 4.762557 4.810465 3.914174 4.677885 18 C 6.681673 4.355887 4.268420 3.669689 4.344136 19 C 10.416562 8.933499 8.936501 8.922327 9.254560 20 C 7.409482 5.334394 5.286927 4.936468 5.475239 21 C 8.398703 6.367470 6.524067 6.143315 6.765022 22 C 9.285873 7.447349 7.593884 7.342765 7.879348 23 C 9.287158 7.636973 7.628055 7.536797 7.918094 24 C 8.404515 6.804713 6.607443 6.599830 6.859184 25 C 7.419824 5.607555 5.350477 5.236930 5.548560 26 C 3.205165 2.506618 1.523976 2.531176 3.006352 27 C 3.594032 3.568980 2.537009 3.623710 3.675210 28 C 4.222002 4.698987 3.806990 4.768802 4.683462 29 C 4.521130 5.054612 4.348157 5.121300 5.137045 30 C 4.213015 4.367994 3.843130 4.414477 4.679494 31 C 3.557306 3.090508 2.553811 3.112280 3.643263 32 H 3.132580 4.461149 5.181537 6.619161 7.568804 33 H 1.081515 2.856638 3.538428 4.810239 5.840273 34 H 4.351783 2.646192 1.931004 2.508572 3.070573 35 H 4.876040 2.762124 2.165293 1.092967 2.159861 36 H 8.138748 5.719051 5.868404 4.950105 5.679094 37 H 8.633956 6.514821 6.807213 6.304226 7.042335 38 H 10.124771 8.307073 8.554004 8.274187 8.860392 39 H 8.659577 7.269137 6.956538 7.080029 7.201827 40 H 6.866502 5.127062 4.638542 4.612627 4.771457 41 H 3.908462 3.821084 2.739791 3.875014 3.818866 42 H 5.344767 6.099648 5.431097 6.173065 6.106074 43 H 4.865572 5.044486 4.688205 5.085152 5.396679 44 H 2.735438 1.091195 2.189015 2.810156 4.234039 45 H 3.311902 1.091434 2.178565 2.765686 4.189234 46 H 6.002337 4.198433 2.770032 2.164948 1.092005 47 H 6.785659 4.710259 3.502132 2.169575 1.092006 48 H 5.788153 4.239752 2.812238 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737070 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227894 0.000000 21 C 4.715940 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939432 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487257 3.722056 1.400474 26 C 3.861006 6.236268 5.758574 10.318899 6.777136 27 C 4.886594 7.252287 6.584914 10.595243 7.417060 28 C 6.136644 8.537555 7.934976 11.942416 8.798401 29 C 6.574808 8.974380 8.560386 12.966975 9.573348 30 C 5.854585 8.179606 7.946961 12.749733 9.092331 31 C 4.506723 6.814249 6.585729 11.490148 7.752051 32 H 6.804130 8.042621 7.147491 9.022773 7.256832 33 H 5.687873 7.593108 7.199481 11.312844 8.078831 34 H 2.488029 4.243601 3.227801 7.126632 3.828779 35 H 2.120851 4.259245 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818147 2.734777 2.724680 4.588539 2.160855 38 H 6.861843 5.068294 4.649363 2.673666 3.405601 39 H 6.185303 5.879681 4.636447 2.673585 3.405832 40 H 3.776382 4.027546 2.685850 4.597475 2.150748 41 H 4.924708 7.180032 6.336572 9.862500 6.983309 42 H 7.639927 10.041119 9.638480 13.991989 10.646733 43 H 6.488478 8.720490 8.631213 13.624323 9.850672 44 H 3.342577 5.069320 4.941312 9.816915 6.063103 45 H 2.572014 3.923596 3.506245 8.053283 4.429944 46 H 2.756919 4.791067 4.173853 8.553425 5.068259 47 H 2.695005 4.494697 4.395684 9.426653 5.581007 48 H 3.437686 5.711731 5.399024 10.228923 6.520761 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417319 2.792009 2.407311 1.386966 0.000000 26 C 8.038050 9.086338 9.047944 7.954682 6.739794 27 C 8.738542 9.656454 9.421630 8.214821 7.122567 28 C 10.120459 11.042321 10.789778 9.564594 8.492852 29 C 10.854586 11.875531 11.751692 10.584779 9.432886 30 C 10.305541 11.423905 11.461380 10.390615 9.153035 31 C 8.942652 10.082193 10.175391 9.153621 7.886715 32 H 8.057319 8.513177 8.222561 7.434610 6.917322 33 H 9.090636 10.065550 10.130577 9.236189 8.169336 34 H 5.154219 6.040921 5.872239 4.756046 3.572880 35 H 6.798314 8.069828 8.394563 7.545691 6.169635 36 H 2.924803 4.245393 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326010 9.129249 8.760767 7.498892 6.507906 42 H 11.933867 12.945202 12.795219 11.608922 10.477273 43 H 11.013744 12.184168 12.307320 11.285657 10.016049 44 H 7.009845 8.170653 8.489921 7.732985 6.498067 45 H 5.365378 6.456647 6.741979 6.029470 4.847003 46 H 6.425038 7.410686 7.279940 6.124917 4.893552 47 H 6.780312 7.933982 8.075682 7.110597 5.798356 48 H 7.825467 8.926279 8.915606 7.805048 6.523257 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532177 5.462014 6.242886 7.012842 7.067985 33 H 3.045902 3.541821 3.909836 3.885630 3.429395 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743146 4.022336 4.969872 5.021932 4.066192 36 H 7.287331 8.326286 9.605122 10.008588 9.167347 37 H 8.326628 9.165937 10.529952 11.148019 10.475250 38 H 10.060334 10.675469 12.061586 12.863423 12.365190 39 H 8.191111 8.268985 9.570572 10.685161 10.631302 40 H 5.930199 6.197156 7.547886 8.539829 8.353048 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746979 3.991174 4.918360 4.970051 4.035694 45 H 3.457269 4.471158 5.688351 6.113937 5.417754 46 H 3.347289 3.693899 4.799837 5.516120 5.289555 47 H 4.007516 4.730844 5.656447 5.989884 5.435204 48 H 2.667806 3.178181 3.938529 4.280681 3.910518 31 32 33 34 35 31 C 0.000000 32 H 6.374558 0.000000 33 H 2.971434 4.165303 0.000000 34 H 4.434302 4.969812 4.927893 0.000000 35 H 2.796885 7.125152 4.719172 3.514308 0.000000 36 H 7.806063 8.863887 8.517303 5.284337 5.202043 37 H 9.093752 8.522299 9.255495 5.683290 6.805681 38 H 11.009845 9.281906 10.905782 7.065003 8.938923 39 H 9.467020 7.469865 9.522337 5.036743 8.088366 40 H 7.143045 6.522789 7.582562 2.782070 5.628248 41 H 3.371854 5.124217 4.131563 3.185920 4.516428 42 H 3.388285 7.770997 4.647647 6.937098 6.028662 43 H 2.134573 7.861075 3.941269 6.556686 4.534352 44 H 2.800188 5.165191 2.693363 3.631606 2.579424 45 H 4.099312 4.605135 3.798216 2.526677 3.094735 46 H 4.288223 7.320799 6.178247 2.622848 3.062951 47 H 4.441879 8.546463 6.759160 3.892477 2.514696 48 H 3.111364 7.776528 5.647420 3.724602 2.483742 36 37 38 39 40 36 H 0.000000 37 H 2.304475 0.000000 38 H 4.709016 2.464096 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753940 4.298273 4.959764 2.479107 0.000000 41 H 8.256803 8.866068 10.171239 7.448343 5.534981 42 H 11.070802 12.231102 13.937445 11.670275 9.564882 43 H 9.656363 11.097773 13.092254 11.580579 9.260342 44 H 5.955264 7.009444 8.973300 8.261340 6.070330 45 H 4.829235 5.475369 7.278122 6.601119 4.538501 46 H 5.804295 6.860690 8.437861 6.353038 4.009004 47 H 5.388511 6.968575 8.867199 7.527369 5.132994 48 H 6.710712 8.105307 9.917960 8.070500 5.680452 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485545 5.967385 4.507331 0.000000 45 H 4.552390 7.169372 6.066997 1.778024 0.000000 46 H 3.522389 6.479070 6.126353 4.755359 4.377987 47 H 4.895802 6.910305 6.019841 4.914847 4.848751 48 H 3.518351 5.183172 4.621480 4.442038 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722458 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870483815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000020 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000107 -0.000002918 -0.000001197 2 9 -0.000000961 -0.000001313 -0.000000302 3 9 0.000000957 0.000002830 0.000000845 4 8 0.000000484 0.000000757 0.000000334 5 7 -0.000001704 0.000000685 0.000000800 6 7 -0.000002126 0.000001182 0.000000752 7 7 -0.000002908 0.000002147 0.000001915 8 7 0.000000523 -0.000000848 -0.000000628 9 7 0.000001306 0.000001299 0.000000144 10 6 -0.000002495 0.000002427 0.000001624 11 6 -0.000002620 0.000001155 0.000001283 12 6 -0.000001458 -0.000000312 0.000000378 13 6 -0.000000269 0.000000189 0.000000056 14 6 0.000000602 -0.000001103 -0.000000510 15 6 0.000001797 -0.000000828 -0.000000754 16 6 0.000000459 -0.000001658 -0.000000602 17 6 -0.000000015 -0.000002621 -0.000001008 18 6 0.000000564 -0.000001385 -0.000000972 19 6 0.000000889 0.000000967 -0.000000115 20 6 0.000000616 -0.000000916 -0.000000534 21 6 0.000000214 -0.000001470 -0.000000483 22 6 0.000000470 -0.000000876 -0.000000549 23 6 0.000001155 0.000000131 -0.000000229 24 6 0.000001301 0.000000782 0.000000183 25 6 0.000001307 0.000000155 -0.000000280 26 6 0.000000047 0.000000383 0.000000130 27 6 0.000000578 0.000001349 0.000000291 28 6 0.000000454 0.000001722 0.000000741 29 6 0.000000118 0.000001219 0.000000391 30 6 -0.000000347 0.000000097 0.000000069 31 6 -0.000000655 -0.000000281 0.000000086 32 1 -0.000002756 0.000002907 0.000001925 33 1 -0.000002536 0.000000787 0.000000956 34 1 0.000000493 0.000000558 0.000000099 35 1 0.000000099 -0.000001770 -0.000000747 36 1 0.000000040 -0.000003253 -0.000001291 37 1 -0.000000295 -0.000002217 -0.000000820 38 1 0.000000033 -0.000001241 -0.000000525 39 1 0.000001829 0.000001628 0.000000116 40 1 0.000001532 0.000000603 -0.000000202 41 1 0.000000790 0.000001972 0.000000575 42 1 0.000000090 0.000001446 0.000000592 43 1 -0.000000836 -0.000000451 0.000000035 44 1 -0.000001838 -0.000000926 0.000000134 45 1 -0.000001426 -0.000000515 0.000000154 46 1 0.000002205 -0.000000202 -0.000000715 47 1 0.000002254 -0.000001629 -0.000001298 48 1 0.000001935 -0.000000644 -0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 RMS 0.000001233 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 0.000000094 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 33 DE= -5.32D-11 DEPred=-4.79D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00030 0.00273 0.00334 0.00560 0.00649 Eigenvalues --- 0.00735 0.00959 0.01088 0.01317 0.01643 Eigenvalues --- 0.01729 0.01804 0.01890 0.02091 0.02101 Eigenvalues --- 0.02147 0.02159 0.02176 0.02195 0.02200 Eigenvalues --- 0.02211 0.02217 0.02226 0.02233 0.02243 Eigenvalues --- 0.02256 0.02264 0.02279 0.02325 0.02376 Eigenvalues --- 0.02497 0.02566 0.02736 0.03576 0.04440 Eigenvalues --- 0.04570 0.05001 0.05155 0.05519 0.05585 Eigenvalues --- 0.05670 0.05918 0.06708 0.06957 0.07836 Eigenvalues --- 0.07988 0.08529 0.08772 0.09447 0.12942 Eigenvalues --- 0.13837 0.15625 0.15784 0.15963 0.15987 Eigenvalues --- 0.15995 0.16000 0.16002 0.16003 0.16012 Eigenvalues --- 0.16022 0.16100 0.16277 0.17546 0.17905 Eigenvalues --- 0.19062 0.20250 0.21033 0.21992 0.22118 Eigenvalues --- 0.22575 0.22888 0.23199 0.23577 0.24057 Eigenvalues --- 0.24514 0.24587 0.24771 0.24942 0.25013 Eigenvalues --- 0.25113 0.25231 0.25703 0.25956 0.26837 Eigenvalues --- 0.28271 0.29281 0.30537 0.30784 0.31542 Eigenvalues --- 0.33203 0.33912 0.34375 0.34555 0.34608 Eigenvalues --- 0.34679 0.34759 0.35011 0.35390 0.35487 Eigenvalues --- 0.35497 0.35522 0.35540 0.35566 0.35649 Eigenvalues --- 0.35679 0.35807 0.36105 0.36329 0.38569 Eigenvalues --- 0.38966 0.39660 0.40896 0.42184 0.42486 Eigenvalues --- 0.42725 0.43670 0.45656 0.45893 0.46402 Eigenvalues --- 0.46781 0.47013 0.47301 0.47589 0.47635 Eigenvalues --- 0.48093 0.49541 0.50091 0.52256 0.52954 Eigenvalues --- 0.53624 0.54139 0.55792 0.57943 0.60456 Eigenvalues --- 0.64738 0.67600 1.30271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.19347661D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61214 0.38786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 0.00000 2.71769 R33 2.64764 0.00000 -0.00000 0.00000 -0.00000 2.64764 R34 2.64651 0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 -0.00000 0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 0.00000 2.12427 A11 2.15272 0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 -0.00000 0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 0.00000 1.90416 A21 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 -0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 -0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 -0.00000 0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 -0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 -0.00000 0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 -0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 0.00000 -0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 0.00000 2.15781 A42 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 -0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 -0.00000 0.00000 0.00000 2.08178 A51 2.10521 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 -0.00000 0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.867557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962986 7.948260 6.665626 2 9 0 -2.010517 10.803515 2.889486 3 9 0 2.351562 9.527641 -0.056485 4 8 0 1.106997 8.410707 4.443489 5 7 0 1.133781 11.171664 5.057074 6 7 0 2.183372 10.902653 5.859225 7 7 0 2.699786 12.557977 4.411465 8 7 0 -0.483238 7.355964 6.490838 9 7 0 3.712863 4.223852 12.038481 10 6 0 3.095178 11.758099 5.437194 11 6 0 1.460201 12.154658 4.198924 12 6 0 -0.086801 10.393282 5.138233 13 6 0 -0.044898 9.172966 4.183258 14 6 0 -1.330340 8.308392 4.366551 15 6 0 -1.303965 7.079817 3.447377 16 6 0 -1.463463 7.861263 5.799178 17 6 0 -2.194636 7.256365 8.036291 18 6 0 -0.876052 7.013163 7.769877 19 6 0 2.938096 4.697269 11.319835 20 6 0 0.107400 6.424093 8.696798 21 6 0 -0.143072 6.371258 10.074283 22 6 0 0.779543 5.802817 10.938208 23 6 0 1.975710 5.284930 10.427246 24 6 0 2.242360 5.339730 9.054902 25 6 0 1.310093 5.907262 8.199062 26 6 0 0.061687 9.664238 2.744580 27 6 0 1.175925 9.352358 1.966543 28 6 0 1.266806 9.841262 0.672420 29 6 0 0.287964 10.639874 0.103570 30 6 0 -0.828558 10.957027 0.870758 31 6 0 -0.919289 10.467368 2.162883 32 1 0 4.076044 11.811255 5.887858 33 1 0 0.771435 12.538894 3.458899 34 1 0 0.972238 7.973946 5.304222 35 1 0 -2.195433 8.928867 4.119162 36 1 0 -2.751120 7.052066 8.938922 37 1 0 -1.057186 6.791600 10.479485 38 1 0 0.584272 5.765056 12.003817 39 1 0 3.171301 4.937039 8.667254 40 1 0 1.505719 5.947155 7.133803 41 1 0 1.965925 8.735275 2.374535 42 1 0 0.401506 11.001154 -0.911373 43 1 0 -1.627572 11.577940 0.483190 44 1 0 -0.935347 11.038198 4.904226 45 1 0 -0.170906 10.053427 6.171991 46 1 0 -0.416238 6.479057 3.655952 47 1 0 -2.192011 6.465922 3.611644 48 1 0 -1.283496 7.386436 2.399202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828965 0.000000 3 F 8.713532 5.416118 0.000000 4 O 4.660097 4.226032 4.800651 0.000000 5 N 5.455389 3.836741 5.507657 2.828443 0.000000 6 N 5.988632 5.139833 6.075736 3.061484 1.348130 7 N 7.641840 5.251810 5.409877 4.442730 2.188846 8 N 2.555487 5.214204 7.457862 2.798744 4.385203 9 N 9.343754 12.639349 13.276729 9.055617 10.181543 10 C 7.261217 5.785341 5.975651 4.018127 2.082180 11 C 6.583539 3.947923 5.079788 3.768518 1.345083 12 C 4.072284 2.987614 5.803451 2.416283 1.449927 13 C 4.022100 2.862899 4.883056 1.405568 2.479442 14 C 2.842705 2.978255 5.882705 2.440696 3.840188 15 C 3.723395 3.830977 5.624212 2.928522 5.027618 16 C 1.734033 4.174017 7.184707 2.957540 4.272605 17 C 1.716917 6.253461 9.556131 5.014131 5.940005 18 C 2.539502 6.282674 8.831309 4.117094 5.356478 19 C 8.188612 11.525875 12.373245 8.026624 9.186704 20 C 3.984472 7.575604 9.554488 4.799632 6.069636 21 C 4.696573 8.646014 10.900386 6.117832 7.060216 22 C 6.071606 9.877922 11.714471 7.006404 7.971057 23 C 6.755282 10.156900 11.315939 6.806651 8.012567 24 C 6.293544 9.271044 10.028354 5.655535 7.157027 25 C 4.977580 7.949298 9.074462 4.518055 6.133279 26 C 5.240976 2.369173 3.620518 2.355908 2.961308 27 C 6.417433 3.620924 2.346378 2.650796 3.586508 28 C 7.575824 4.072120 1.344007 4.036458 4.583979 29 C 7.802182 3.615401 2.349706 4.947211 5.053258 30 C 6.869422 2.344325 3.607781 4.795260 4.628399 31 C 5.549531 1.353413 4.062899 3.679246 3.617661 32 H 8.066944 6.859446 6.597267 4.739743 3.123490 33 H 6.730744 3.327916 4.891050 4.257223 2.134192 34 H 4.164140 4.768043 5.749233 0.974567 3.211321 35 H 2.834644 2.249578 6.202396 3.358529 4.122315 36 H 2.452738 7.156643 10.634058 6.077819 6.865296 37 H 4.417631 8.637846 11.406672 6.613505 7.306699 38 H 6.770946 10.732662 12.756616 8.026909 8.819899 39 H 7.120635 9.728791 9.891877 5.845333 7.487019 40 H 4.918631 7.345909 8.076855 3.669586 5.634416 41 H 6.582325 4.511638 2.585811 2.263553 3.718127 42 H 8.834641 4.505935 2.589361 5.990215 6.015618 43 H 7.292490 2.556686 4.508712 5.761354 5.358222 44 H 4.094089 2.295701 6.139561 3.359636 2.079054 45 H 3.531447 3.836878 6.740416 2.705417 2.048341 46 H 4.207449 4.672273 5.544075 2.582969 5.136756 47 H 3.481169 4.401041 6.593432 3.918879 5.940890 48 H 4.619384 3.527799 4.881475 3.307975 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482047 6.443320 0.000000 9 N 9.226534 11.342634 7.628482 0.000000 10 C 1.319579 1.359508 5.770097 10.036105 0.000000 11 C 2.201611 1.320761 5.661916 11.376767 2.088952 12 C 2.435770 3.602661 3.348433 10.005635 3.475212 13 C 3.281138 4.363905 2.969607 10.015939 4.256212 14 C 4.615673 5.856868 2.477356 10.048675 5.712439 15 C 5.708993 6.853446 3.164254 10.350467 6.722957 16 C 4.749006 6.427870 1.301753 8.885607 6.008125 17 C 6.099343 8.074764 2.308079 7.753206 7.416403 18 C 5.304601 7.403412 1.381215 6.859984 6.612601 19 C 8.300281 10.467718 6.487943 1.157946 9.191597 20 C 5.693766 7.918906 2.466475 5.385840 6.928452 21 C 6.611550 8.855781 3.731815 4.830907 7.810692 22 C 7.333153 9.587382 4.877088 3.508290 8.431412 23 C 7.243532 9.466315 5.082413 2.596086 8.249591 24 C 6.415757 8.594989 4.250707 3.508462 7.416911 25 C 5.584925 7.778763 2.869287 4.832009 6.711686 26 C 3.966891 4.255795 4.433906 11.371257 4.564700 27 C 4.309447 4.309964 5.216095 11.583677 4.638593 28 C 5.373043 4.838846 6.564552 12.912236 5.451631 29 C 6.065409 5.296599 7.223296 13.976315 6.130124 30 C 5.827476 5.248700 6.683726 13.808627 6.073693 31 C 4.845505 4.745995 5.348099 12.568443 5.338824 32 H 2.099663 2.152073 6.403144 9.773984 1.080750 33 H 3.229925 2.150880 6.134299 12.304518 3.150092 34 H 3.217483 4.979436 1.976959 8.180738 4.341010 35 H 5.108579 6.100742 3.321216 10.943525 6.142664 36 H 6.975727 8.973589 3.350934 7.706435 8.281790 37 H 6.982033 9.175338 4.069058 5.637124 8.205665 38 H 8.167499 10.404951 5.836396 3.487777 9.238060 39 H 6.667052 8.741440 4.893224 3.488136 7.547579 40 H 5.161465 7.248441 2.520734 5.647754 6.258749 41 H 4.109485 4.393255 4.984460 10.807247 4.448882 42 H 7.001838 6.003198 8.298367 14.986515 6.937804 43 H 6.624278 5.926031 7.431447 14.701279 6.846823 44 H 3.264476 3.970735 4.034921 10.905905 4.128855 45 H 2.522227 4.196796 2.734141 9.136921 3.756745 46 H 5.583957 6.872676 2.968170 9.612608 6.585677 47 H 6.624212 7.853823 3.464367 10.531192 7.700269 48 H 6.029487 6.830855 4.169272 11.308459 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550130 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827473 3.914017 2.551087 1.534592 0.000000 16 C 5.435242 2.956884 2.518747 1.506673 2.483357 17 C 7.216404 4.762557 4.810467 3.914174 4.677884 18 C 6.681672 4.355877 4.268419 3.669689 4.344141 19 C 10.416535 8.933463 8.936490 8.922326 9.254578 20 C 7.409474 5.334375 5.286922 4.936468 5.475249 21 C 8.398693 6.367451 6.524062 6.143313 6.765029 22 C 9.285856 7.447323 7.593876 7.342764 7.879358 23 C 9.287137 7.636941 7.628045 7.536797 7.918110 24 C 8.404495 6.804680 6.607432 6.599831 6.859202 25 C 7.419811 5.607527 5.350468 5.236932 5.548576 26 C 3.205175 2.506617 1.523976 2.531176 3.006354 27 C 3.594054 3.568980 2.537009 3.623709 3.675209 28 C 4.222018 4.698986 3.806990 4.768801 4.683463 29 C 4.521132 5.054611 4.348157 5.121301 5.137051 30 C 4.213006 4.367992 3.843130 4.414479 4.679501 31 C 3.557299 3.090507 2.553811 3.112282 3.643268 32 H 3.132580 4.461150 5.181543 6.619170 7.568814 33 H 1.081515 2.856639 3.538441 4.810243 5.840286 34 H 4.351798 2.646186 1.931004 2.508574 3.070576 35 H 4.876038 2.762127 2.165293 1.092967 2.159861 36 H 8.138750 5.719052 5.868406 4.950106 5.679093 37 H 8.633949 6.514809 6.807210 6.304224 7.042338 38 H 10.124753 8.307049 8.553996 8.274185 8.860401 39 H 8.659553 7.269099 6.956525 7.080031 7.201848 40 H 6.866490 5.127033 4.638533 4.612630 4.771476 41 H 3.908494 3.821086 2.739792 3.875012 3.818862 42 H 5.344767 6.099646 5.431097 6.173066 6.106080 43 H 4.865555 5.044484 4.688204 5.085154 5.396688 44 H 2.735431 1.091195 2.189014 2.810152 4.234037 45 H 3.311898 1.091434 2.178565 2.765691 4.189237 46 H 6.002356 4.198433 2.770035 2.164948 1.092005 47 H 6.785667 4.710259 3.502132 2.169576 1.092006 48 H 5.788162 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227894 0.000000 21 C 4.715939 3.024192 2.501917 3.721187 1.401069 22 C 5.973099 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939432 3.765124 2.454940 2.421185 25 C 4.155741 3.758949 2.487257 3.722056 1.400473 26 C 3.861006 6.236269 5.758573 10.318891 6.777133 27 C 4.886596 7.252290 6.584916 10.595243 7.417062 28 C 6.136645 8.537556 7.934978 11.942417 8.798404 29 C 6.574810 8.974380 8.560387 12.966972 9.573348 30 C 5.854586 8.179604 7.946959 12.749724 9.092326 31 C 4.506722 6.814248 6.585725 11.490136 7.752045 32 H 6.804148 8.042649 7.147512 9.022755 7.256844 33 H 5.687873 7.593103 7.199475 11.312817 8.078819 34 H 2.488034 4.243608 3.227806 7.126627 3.828780 35 H 2.120851 4.259244 4.328788 9.803531 5.703655 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818145 2.734775 2.724680 4.588539 2.160855 38 H 6.861841 5.068293 4.649362 2.673665 3.405601 39 H 6.185304 5.879682 4.636447 2.673585 3.405832 40 H 3.776384 4.027548 2.685851 4.597476 2.150748 41 H 4.924710 7.180036 6.336577 9.862505 6.983314 42 H 7.639929 10.041120 9.638481 13.991987 10.646733 43 H 6.488477 8.720488 8.631209 13.624310 9.850666 44 H 3.342568 5.069309 4.941292 9.816872 6.063075 45 H 2.572018 3.923602 3.506234 8.053237 4.429918 46 H 2.756917 4.791063 4.173857 8.553446 5.068269 47 H 2.695007 4.494699 4.395694 9.426683 5.581025 48 H 3.437686 5.711731 5.399027 10.228937 6.520768 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386966 0.000000 26 C 8.038047 9.086332 9.047938 7.954676 6.739790 27 C 8.738544 9.656456 9.421630 8.214822 7.122569 28 C 10.120460 11.042322 10.789779 9.564596 8.492855 29 C 10.854584 11.875528 11.751690 10.584779 9.432888 30 C 10.305534 11.423897 11.461372 10.390609 9.153032 31 C 8.942644 10.082182 10.175381 9.153612 7.886709 32 H 8.057336 8.513183 8.222552 7.434595 6.917317 33 H 9.090620 10.065529 10.130555 9.236170 8.169324 34 H 5.154222 6.040921 5.872234 4.756039 3.572874 35 H 6.798310 8.069824 8.394560 7.545690 6.169635 36 H 2.924801 4.245392 5.261255 5.280189 4.283856 37 H 1.084657 2.135811 3.386922 3.876128 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326017 9.129255 8.760772 7.498896 6.507910 42 H 11.933865 12.945199 12.795218 11.608923 10.477275 43 H 11.013734 12.184156 12.307309 11.285649 10.016045 44 H 7.009816 8.170618 8.489882 7.732947 6.498034 45 H 5.365355 6.456614 6.741938 6.029426 4.846964 46 H 6.425046 7.410699 7.279958 6.124938 4.893570 47 H 6.780326 7.934002 8.075709 7.110627 5.798383 48 H 7.825473 8.926288 8.915618 7.805063 6.523270 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393322 1.384769 32 H 5.532172 5.462012 6.242875 7.012822 7.067963 33 H 3.045921 3.541857 3.909869 3.885647 3.429395 34 H 3.199681 3.616851 5.002723 5.884062 5.638904 35 H 2.743144 4.022333 4.969869 5.021931 4.066191 36 H 7.287332 8.326289 9.605124 10.008589 9.167346 37 H 8.326626 9.165940 10.529953 11.148016 10.475242 38 H 10.060328 10.675470 12.061587 12.863419 12.365179 39 H 8.191104 8.268984 9.570574 10.685161 10.631297 40 H 5.930196 6.197157 7.547889 8.539832 8.353047 41 H 2.150820 1.082288 2.146898 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874681 3.380722 2.166416 1.083590 44 H 2.746983 3.991179 4.918366 4.970056 4.035698 45 H 3.457270 4.471157 5.688349 6.113936 5.417755 46 H 3.347296 3.693905 4.799845 5.516132 5.289567 47 H 4.007516 4.730841 5.656445 5.989886 5.435208 48 H 2.667806 3.178174 3.938525 4.280686 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971434 4.165302 0.000000 34 H 4.434302 4.969827 4.927910 0.000000 35 H 2.796884 7.125157 4.719168 3.514310 0.000000 36 H 7.806062 8.863918 8.517296 5.284345 5.202043 37 H 9.093743 8.522325 9.255479 5.683296 6.805676 38 H 11.009833 9.281915 10.905758 7.065005 8.938917 39 H 9.467012 7.469836 9.522318 5.036732 8.088366 40 H 7.143041 6.522777 7.582554 2.782059 5.628249 41 H 3.371854 5.124226 4.131606 3.185922 4.516425 42 H 3.388285 7.770973 4.647662 6.937099 6.028661 43 H 2.134573 7.861050 3.941257 6.556686 4.534352 44 H 2.800190 5.165190 2.693356 3.631600 2.579422 45 H 4.099313 4.605135 3.798213 2.526666 3.094746 46 H 4.288233 7.320815 6.178270 2.622852 3.062951 47 H 4.441881 8.546476 6.759167 3.892484 2.514694 48 H 3.111372 7.776529 5.647435 3.724600 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304472 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294618 4.960209 4.302439 0.000000 40 H 4.753941 4.298274 4.959764 2.479107 0.000000 41 H 8.256808 8.866075 10.171246 7.448345 5.534983 42 H 11.070802 12.231099 13.937441 11.670277 9.564886 43 H 9.656360 11.097762 13.092239 11.580573 9.260341 44 H 5.955254 7.009419 8.973264 8.261300 6.070300 45 H 4.829243 5.475356 7.278092 6.601069 4.538461 46 H 5.804291 6.860693 8.437872 6.353063 4.009026 47 H 5.388512 6.968583 8.867217 7.527403 5.133024 48 H 6.710713 8.105309 9.917967 8.070517 5.680467 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967390 4.507334 0.000000 45 H 4.552388 7.169371 6.066998 1.778024 0.000000 46 H 3.522392 6.479083 6.126365 4.755358 4.377986 47 H 4.895797 6.910307 6.019846 4.914843 4.848757 48 H 3.518339 5.183177 4.621493 4.442040 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358660 0.0722459 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870695808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000019 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000056 -0.000002940 -0.000001154 2 9 -0.000001074 -0.000001299 -0.000000216 3 9 0.000000878 0.000002847 0.000001017 4 8 0.000000207 0.000000956 0.000000214 5 7 -0.000002091 0.000000362 0.000000848 6 7 -0.000002072 0.000001667 0.000001420 7 7 -0.000002976 0.000002041 0.000001446 8 7 0.000000871 -0.000000920 -0.000000570 9 7 0.000001471 0.000001150 0.000000299 10 6 -0.000002551 0.000002032 0.000001579 11 6 -0.000002309 0.000001598 0.000001048 12 6 -0.000001312 0.000000102 0.000000282 13 6 0.000000327 -0.000000458 0.000000065 14 6 0.000000270 -0.000001159 -0.000000647 15 6 0.000001812 -0.000000926 -0.000000981 16 6 0.000000267 -0.000001296 -0.000000894 17 6 0.000000260 -0.000002478 -0.000001097 18 6 0.000000327 -0.000001555 -0.000000600 19 6 0.000000841 0.000000962 -0.000000229 20 6 0.000000576 -0.000000853 -0.000000585 21 6 0.000000178 -0.000001327 -0.000000516 22 6 0.000000365 -0.000000845 -0.000000318 23 6 0.000001066 0.000000182 -0.000000073 24 6 0.000001470 0.000000689 -0.000000163 25 6 0.000001264 0.000000149 -0.000000286 26 6 -0.000000106 0.000000430 0.000000188 27 6 0.000000270 0.000001543 0.000000612 28 6 0.000000875 0.000001759 0.000000208 29 6 -0.000000154 0.000001099 0.000000647 30 6 -0.000000550 0.000000087 0.000000166 31 6 -0.000000201 -0.000000399 -0.000000144 32 1 -0.000002812 0.000002869 0.000001957 33 1 -0.000002621 0.000000740 0.000001083 34 1 0.000000475 0.000000587 0.000000033 35 1 0.000000177 -0.000001784 -0.000000738 36 1 0.000000020 -0.000003240 -0.000001348 37 1 -0.000000225 -0.000002228 -0.000000847 38 1 0.000000058 -0.000001219 -0.000000549 39 1 0.000001811 0.000001555 0.000000133 40 1 0.000001508 0.000000554 -0.000000169 41 1 0.000000882 0.000001957 0.000000607 42 1 0.000000134 0.000001449 0.000000514 43 1 -0.000000789 -0.000000499 0.000000024 44 1 -0.000001769 -0.000000927 0.000000214 45 1 -0.000001547 -0.000000626 0.000000152 46 1 0.000002258 -0.000000231 -0.000000660 47 1 0.000002302 -0.000001569 -0.000001257 48 1 0.000001889 -0.000000590 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003240 RMS 0.000001233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000075 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 34 DE= 5.05D-11 DEPred=-3.87D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00189 0.00291 0.00373 0.00518 Eigenvalues --- 0.00740 0.00962 0.01121 0.01372 0.01649 Eigenvalues --- 0.01718 0.01808 0.01898 0.02089 0.02102 Eigenvalues --- 0.02149 0.02157 0.02181 0.02194 0.02202 Eigenvalues --- 0.02210 0.02215 0.02225 0.02233 0.02244 Eigenvalues --- 0.02260 0.02264 0.02276 0.02300 0.02354 Eigenvalues --- 0.02490 0.02640 0.02819 0.03607 0.04495 Eigenvalues --- 0.04736 0.04930 0.05186 0.05486 0.05569 Eigenvalues --- 0.05662 0.05922 0.06741 0.06992 0.07491 Eigenvalues --- 0.07838 0.08367 0.08749 0.09404 0.12797 Eigenvalues --- 0.14663 0.15442 0.15827 0.15958 0.15981 Eigenvalues --- 0.15995 0.15998 0.16002 0.16003 0.16012 Eigenvalues --- 0.16019 0.16055 0.16346 0.17568 0.17928 Eigenvalues --- 0.18997 0.20047 0.20841 0.21957 0.22038 Eigenvalues --- 0.22652 0.22884 0.23092 0.23459 0.23941 Eigenvalues --- 0.24235 0.24643 0.24757 0.24946 0.24978 Eigenvalues --- 0.25087 0.25258 0.25689 0.25920 0.26778 Eigenvalues --- 0.27975 0.29245 0.30360 0.30496 0.31013 Eigenvalues --- 0.33198 0.33478 0.34117 0.34555 0.34583 Eigenvalues --- 0.34695 0.34704 0.34959 0.35392 0.35492 Eigenvalues --- 0.35494 0.35525 0.35544 0.35590 0.35598 Eigenvalues --- 0.35687 0.35799 0.36072 0.36113 0.37832 Eigenvalues --- 0.39115 0.39672 0.39999 0.41970 0.42554 Eigenvalues --- 0.42979 0.43851 0.45671 0.45852 0.46458 Eigenvalues --- 0.46816 0.46965 0.47237 0.47403 0.47610 Eigenvalues --- 0.48075 0.49209 0.50126 0.50428 0.52485 Eigenvalues --- 0.53200 0.53628 0.54173 0.56063 0.60180 Eigenvalues --- 0.65065 0.68336 1.30282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.03809502D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68005 0.31995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.417405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962978 7.948286 6.665637 2 9 0 -2.010521 10.803508 2.889476 3 9 0 2.351568 9.527634 -0.056480 4 8 0 1.106998 8.410720 4.443498 5 7 0 1.133772 11.171676 5.057074 6 7 0 2.183357 10.902673 5.859235 7 7 0 2.699781 12.557985 4.411464 8 7 0 -0.483237 7.355965 6.490839 9 7 0 3.712858 4.223816 12.038466 10 6 0 3.095167 11.758115 5.437202 11 6 0 1.460197 12.154664 4.198919 12 6 0 -0.086809 10.393293 5.138230 13 6 0 -0.044898 9.172973 4.183260 14 6 0 -1.330338 8.308393 4.366553 15 6 0 -1.303954 7.079815 3.447384 16 6 0 -1.463461 7.861271 5.799182 17 6 0 -2.194628 7.256390 8.036302 18 6 0 -0.876048 7.013173 7.769881 19 6 0 2.938091 4.697242 11.319824 20 6 0 0.107402 6.424095 8.696799 21 6 0 -0.143068 6.371255 10.074284 22 6 0 0.779545 5.802805 10.938205 23 6 0 1.975709 5.284913 10.427239 24 6 0 2.242357 5.339717 9.054894 25 6 0 1.310092 5.907258 8.199059 26 6 0 0.061688 9.664238 2.744580 27 6 0 1.175928 9.352357 1.966546 28 6 0 1.266809 9.841254 0.672420 29 6 0 0.287965 10.639859 0.103564 30 6 0 -0.828559 10.957012 0.870749 31 6 0 -0.919290 10.467361 2.162877 32 1 0 4.076029 11.811276 5.887873 33 1 0 0.771435 12.538893 3.458885 34 1 0 0.972236 7.973955 5.304229 35 1 0 -2.195433 8.928864 4.119160 36 1 0 -2.751111 7.052099 8.938935 37 1 0 -1.057179 6.791600 10.479490 38 1 0 0.584276 5.765041 12.003815 39 1 0 3.171294 4.937021 8.667244 40 1 0 1.505715 5.947153 7.133800 41 1 0 1.965929 8.735280 2.374544 42 1 0 0.401508 11.001134 -0.911380 43 1 0 -1.627575 11.577921 0.483176 44 1 0 -0.935355 11.038206 4.904216 45 1 0 -0.170919 10.053442 6.171988 46 1 0 -0.416224 6.479061 3.655962 47 1 0 -2.191997 6.465915 3.611654 48 1 0 -1.283487 7.386430 2.399208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828961 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660092 4.226031 4.800651 0.000000 5 N 5.455373 3.836744 5.507662 2.828439 0.000000 6 N 5.988611 5.139836 6.075748 3.061485 1.348130 7 N 7.641823 5.251816 5.409880 4.442723 2.188846 8 N 2.555487 5.214207 7.457858 2.798743 4.385208 9 N 9.343754 12.639360 13.276720 9.055617 10.181565 10 C 7.261196 5.785346 5.975662 4.018123 2.082180 11 C 6.583525 3.947929 5.079788 3.768512 1.345083 12 C 4.072270 2.987614 5.803453 2.416283 1.449926 13 C 4.022094 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978255 5.882704 2.440696 3.840188 15 C 3.723406 3.830978 5.624209 2.928523 5.027618 16 C 1.734033 4.174017 7.184705 2.957538 4.272602 17 C 1.716917 6.253459 9.556127 5.014125 5.939993 18 C 2.539502 6.282676 8.831305 4.117091 5.356477 19 C 8.188612 11.525885 12.373237 8.026624 9.186724 20 C 3.984472 7.575609 9.554482 4.799629 6.069643 21 C 4.696573 8.646023 10.900382 6.117829 7.060224 22 C 6.071607 9.877932 11.714466 7.006402 7.971070 23 C 6.755282 10.156908 11.315932 6.806650 8.012585 24 C 6.293544 9.271050 10.028346 5.655535 7.157044 25 C 4.977580 7.949302 9.074454 4.518054 6.133291 26 C 5.240972 2.369173 3.620518 2.355908 2.961311 27 C 6.417431 3.620924 2.346378 2.650796 3.586510 28 C 7.575822 4.072120 1.344007 4.036458 4.583984 29 C 7.802179 3.615401 2.349706 4.947211 5.053264 30 C 6.869419 2.344325 3.607781 4.795260 4.628405 31 C 5.549528 1.353413 4.062899 3.679246 3.617665 32 H 8.066922 6.859451 6.597282 4.739741 3.123490 33 H 6.730734 3.327922 4.891042 4.257214 2.134192 34 H 4.164133 4.768043 5.749232 0.974567 3.211323 35 H 2.834644 2.249579 6.202396 3.358529 4.122317 36 H 2.452738 7.156640 10.634054 6.077813 6.865281 37 H 4.417631 8.637857 11.406669 6.613502 7.306704 38 H 6.770946 10.732674 12.756612 8.026908 8.819913 39 H 7.120635 9.728796 9.891867 5.845334 7.487038 40 H 4.918631 7.345909 8.076846 3.669586 5.634427 41 H 6.582322 4.511638 2.585812 2.263553 3.718128 42 H 8.834639 4.505935 2.589361 5.990215 6.015624 43 H 7.292488 2.556686 4.508712 5.761354 5.358228 44 H 4.094077 2.295701 6.139560 3.359635 2.079055 45 H 3.531426 3.836876 6.740418 2.705418 2.048341 46 H 4.207460 4.672272 5.544068 2.582968 5.136753 47 H 3.481185 4.401044 6.593430 3.918878 5.940890 48 H 4.619393 3.527799 4.881474 3.307977 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482052 6.443323 0.000000 9 N 9.226559 11.342656 7.628482 0.000000 10 C 1.319579 1.359508 5.770099 10.036129 0.000000 11 C 2.201611 1.320761 5.661920 11.376789 2.088952 12 C 2.435769 3.602661 3.348442 10.005656 3.475211 13 C 3.281140 4.363903 2.969609 10.015944 4.256212 14 C 4.615673 5.856868 2.477355 10.048673 5.712439 15 C 5.708994 6.853444 3.164246 10.350450 6.722956 16 C 4.749002 6.427866 1.301753 8.885607 6.008120 17 C 6.099324 8.074751 2.308079 7.753206 7.416386 18 C 5.304596 7.403408 1.381215 6.859984 6.612595 19 C 8.300303 10.467737 6.487943 1.157946 9.191618 20 C 5.693771 7.918910 2.466475 5.385840 6.928454 21 C 6.611554 8.855786 3.731816 4.830907 7.810695 22 C 7.333163 9.587393 4.877089 3.508290 8.431421 23 C 7.243550 9.466330 5.082413 2.596086 8.249606 24 C 6.415778 8.595003 4.250706 3.508462 7.416928 25 C 5.584939 7.778771 2.869285 4.832008 6.711697 26 C 3.966898 4.255796 4.433906 11.371260 4.564705 27 C 4.309457 4.309965 5.216093 11.583674 4.638599 28 C 5.373055 4.838851 6.564550 12.912232 5.451642 29 C 6.065421 5.296608 7.223295 13.976315 6.130136 30 C 5.827485 5.248709 6.683726 13.808631 6.073704 31 C 4.845512 4.746001 5.348101 12.568449 5.338831 32 H 2.099663 2.152073 6.403145 9.774007 1.080750 33 H 3.229925 2.150880 6.134304 12.304538 3.150092 34 H 3.217489 4.979434 1.976957 8.180739 4.341012 35 H 5.108580 6.100744 3.321217 10.943526 6.142665 36 H 6.975704 8.973572 3.350934 7.706436 8.281768 37 H 6.982031 9.175341 4.069061 5.637124 8.205663 38 H 8.167508 10.404963 5.836397 3.487778 9.238069 39 H 6.667079 8.741457 4.893223 3.488135 7.547601 40 H 5.161482 7.248448 2.520731 5.647753 6.258760 41 H 4.109494 4.393251 4.984456 10.807240 4.448886 42 H 7.001850 6.003208 8.298366 14.986513 6.937818 43 H 6.624286 5.926042 7.431448 14.701285 6.846834 44 H 3.264475 3.970736 4.034932 10.905930 4.128855 45 H 2.522227 4.196796 2.734152 9.136948 3.756746 46 H 5.583957 6.872669 2.968160 9.612586 6.585673 47 H 6.624211 7.853821 3.464355 10.531167 7.700267 48 H 6.029492 6.830855 4.169265 11.308443 6.893015 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754891 2.547284 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956883 2.518746 1.506673 2.483358 17 C 7.216394 4.762550 4.810463 3.914174 4.677888 18 C 6.681672 4.355880 4.268418 3.669689 4.344137 19 C 10.416554 8.933483 8.936495 8.922324 9.254562 20 C 7.409481 5.334385 5.286923 4.936467 5.475240 21 C 8.398702 6.367463 6.524065 6.143314 6.765022 22 C 9.285870 7.447339 7.593880 7.342764 7.879348 23 C 9.287153 7.636959 7.628049 7.536795 7.918095 24 C 8.404510 6.804697 6.607436 6.599828 6.859186 25 C 7.419820 5.607541 5.350470 5.236928 5.548562 26 C 3.205175 2.506618 1.523976 2.531176 3.006353 27 C 3.594053 3.568981 2.537009 3.623708 3.675207 28 C 4.222020 4.698988 3.806990 4.768800 4.683460 29 C 4.521138 5.054613 4.348157 5.121300 5.137048 30 C 4.213014 4.367993 3.843130 4.414478 4.679499 31 C 3.557305 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181543 6.619169 7.568813 33 H 1.081515 2.856638 3.538437 4.810243 5.840283 34 H 4.351797 2.646191 1.931004 2.508571 3.070570 35 H 4.876041 2.762128 2.165293 1.092967 2.159861 36 H 8.138737 5.719042 5.868401 4.950106 5.679098 37 H 8.633957 6.514819 6.807213 6.304226 7.042334 38 H 10.124768 8.307065 8.554001 8.274186 8.860392 39 H 8.659570 7.269118 6.956528 7.080027 7.201829 40 H 6.866497 5.127045 4.638534 4.612624 4.771459 41 H 3.908490 3.821086 2.739791 3.875011 3.818860 42 H 5.344773 6.099648 5.431097 6.173064 6.106077 43 H 4.865564 5.044485 4.688205 5.085153 5.396686 44 H 2.735433 1.091195 2.189015 2.810155 4.234039 45 H 3.311900 1.091434 2.178565 2.765690 4.189235 46 H 6.002351 4.198433 2.770033 2.164948 1.092005 47 H 6.785666 4.710260 3.502132 2.169575 1.092006 48 H 5.788162 4.239753 2.812238 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024192 2.501918 3.721187 1.401069 22 C 5.973100 4.402233 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939433 3.765124 2.454939 2.421185 25 C 4.155740 3.758950 2.487257 3.722055 1.400474 26 C 3.861005 6.236266 5.758572 10.318894 6.777133 27 C 4.886594 7.252286 6.584913 10.595241 7.417059 28 C 6.136643 8.537554 7.934975 11.942414 8.798401 29 C 6.574808 8.974378 8.560385 12.966972 9.573346 30 C 5.854585 8.179602 7.946958 12.749727 9.092328 31 C 4.506722 6.814246 6.585726 11.490142 7.752048 32 H 6.804142 8.042628 7.147503 9.022775 7.256844 33 H 5.687872 7.593096 7.199477 11.312835 8.078826 34 H 2.488030 4.243601 3.227801 7.126628 3.828778 35 H 2.120851 4.259245 4.328789 9.803533 5.703656 36 H 3.488675 1.079887 2.209992 6.601591 2.936684 37 H 4.818147 2.734774 2.724680 4.588538 2.160856 38 H 6.861842 5.068292 4.649363 2.673665 3.405601 39 H 6.185303 5.879683 4.636447 2.673585 3.405832 40 H 3.776382 4.027549 2.685851 4.597475 2.150748 41 H 4.924708 7.180031 6.336572 9.862499 6.983309 42 H 7.639927 10.041117 9.638479 13.991986 10.646731 43 H 6.488477 8.720486 8.631210 13.624316 9.850668 44 H 3.342570 5.069306 4.941300 9.816896 6.063089 45 H 2.572015 3.923590 3.506238 8.053263 4.429931 46 H 2.756918 4.791068 4.173852 8.553426 5.068258 47 H 2.695007 4.494704 4.395688 9.426659 5.581011 48 H 3.437686 5.711735 5.399024 10.228922 6.520760 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038049 9.086335 9.047940 7.954676 6.739789 27 C 8.738543 9.656454 9.421628 8.214818 7.122564 28 C 10.120459 11.042321 10.789776 9.564591 8.492849 29 C 10.854586 11.875529 11.751689 10.584775 9.432884 30 C 10.305539 11.423902 11.461375 10.390610 9.153031 31 C 8.942649 10.082188 10.175386 9.153614 7.886709 32 H 8.057334 8.513188 8.222566 7.434612 6.917327 33 H 9.090631 10.065544 10.130570 9.236182 8.169331 34 H 5.154220 6.040920 5.872235 4.756040 3.572874 35 H 6.798314 8.069827 8.394561 7.545689 6.169634 36 H 2.924800 4.245391 5.261256 5.280191 4.283858 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326012 9.129250 8.760766 7.498889 6.507903 42 H 11.933866 12.945200 12.795217 11.608919 10.477270 43 H 11.013741 12.184163 12.307314 11.285651 10.016045 44 H 7.009833 8.170638 8.489903 7.732966 6.498050 45 H 5.365369 6.456634 6.741961 6.029449 4.846983 46 H 6.425037 7.410685 7.279940 6.124918 4.893552 47 H 6.780315 7.933986 8.075688 7.110604 5.798363 48 H 7.825467 8.926278 8.915605 7.805048 6.523256 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532178 5.462021 6.242888 7.012836 7.067976 33 H 3.045917 3.541849 3.909864 3.885646 3.429398 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743144 4.022333 4.969868 5.021930 4.066190 36 H 7.287328 8.326285 9.605120 10.008586 9.167343 37 H 8.326629 9.165939 10.529954 11.148020 10.475248 38 H 10.060332 10.675470 12.061587 12.863422 12.365186 39 H 8.191104 8.268980 9.570568 10.685156 10.631296 40 H 5.930193 6.197151 7.547882 8.539825 8.353043 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991178 4.918366 4.970055 4.035698 45 H 3.457270 4.471158 5.688351 6.113937 5.417755 46 H 3.347293 3.693901 4.799840 5.516127 5.289563 47 H 4.007517 4.730840 5.656443 5.989885 5.435208 48 H 2.667806 3.178174 3.938524 4.280683 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374552 0.000000 33 H 2.971436 4.165303 0.000000 34 H 4.434302 4.969829 4.927907 0.000000 35 H 2.796884 7.125158 4.719171 3.514308 0.000000 36 H 7.806059 8.863892 8.517288 5.284337 5.202044 37 H 9.093750 8.522318 9.255490 5.683293 6.805682 38 H 11.009841 9.281920 10.905775 7.065003 8.938923 39 H 9.467013 7.469861 9.522330 5.036735 8.088364 40 H 7.143039 6.522789 7.582558 2.782060 5.628246 41 H 3.371854 5.124232 4.131595 3.185921 4.516424 42 H 3.388285 7.770989 4.647662 6.937098 6.028660 43 H 2.134573 7.861062 3.941264 6.556686 4.534351 44 H 2.800190 5.165190 2.693358 3.631604 2.579425 45 H 4.099313 4.605135 3.798214 2.526673 3.094743 46 H 4.288230 7.320811 6.178262 2.622844 3.062951 47 H 4.441882 8.546474 6.759166 3.892476 2.514695 48 H 3.111371 7.776533 5.647433 3.724596 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304468 0.000000 38 H 4.709013 2.464095 0.000000 39 H 6.294620 4.960210 4.302439 0.000000 40 H 4.753944 4.298274 4.959764 2.479107 0.000000 41 H 8.256803 8.866071 10.171241 7.448338 5.534976 42 H 11.070799 12.231102 13.937444 11.670271 9.564879 43 H 9.656358 11.097770 13.092249 11.580572 9.260337 44 H 5.955248 7.009435 8.973285 8.261320 6.070312 45 H 4.829228 5.475366 7.278111 6.601094 4.538479 46 H 5.804298 6.860687 8.437859 6.353040 4.009006 47 H 5.388520 6.968576 8.867203 7.527377 5.133002 48 H 6.710717 8.105306 9.917959 8.070499 5.680451 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967389 4.507333 0.000000 45 H 4.552390 7.169372 6.066998 1.778024 0.000000 46 H 3.522386 6.479077 6.126362 4.755359 4.377985 47 H 4.895795 6.910305 6.019846 4.914846 4.848754 48 H 3.518339 5.183174 4.621490 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358659 0.0722458 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869685026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000024 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2071 702. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000036 -0.000002913 -0.000001239 2 9 -0.000000973 -0.000001345 -0.000000257 3 9 0.000001037 0.000002802 0.000000861 4 8 0.000000419 0.000000797 0.000000153 5 7 -0.000002100 0.000001023 0.000000996 6 7 -0.000001901 0.000001133 0.000001083 7 7 -0.000002937 0.000002263 0.000001684 8 7 0.000000583 -0.000000827 -0.000000432 9 7 0.000001281 0.000001306 0.000000213 10 6 -0.000002722 0.000002189 0.000001565 11 6 -0.000002379 0.000001005 0.000000999 12 6 -0.000001387 -0.000000293 0.000000275 13 6 -0.000000100 0.000000005 -0.000000031 14 6 0.000000499 -0.000001093 -0.000000609 15 6 0.000001840 -0.000000854 -0.000000865 16 6 0.000000480 -0.000001505 -0.000000757 17 6 0.000000213 -0.000002664 -0.000001152 18 6 0.000000477 -0.000001471 -0.000000668 19 6 0.000001314 0.000000676 0.000000053 20 6 0.000000612 -0.000000900 -0.000000507 21 6 0.000000203 -0.000001336 -0.000000732 22 6 0.000000371 -0.000000836 -0.000000394 23 6 0.000000850 0.000000305 -0.000000170 24 6 0.000001427 0.000000732 -0.000000178 25 6 0.000001104 0.000000182 -0.000000240 26 6 -0.000000047 0.000000359 0.000000222 27 6 0.000000501 0.000001438 0.000000413 28 6 0.000000445 0.000001830 0.000000627 29 6 0.000000080 0.000001100 0.000000460 30 6 -0.000000436 0.000000083 0.000000136 31 6 -0.000000498 -0.000000251 0.000000026 32 1 -0.000002777 0.000002887 0.000001930 33 1 -0.000002582 0.000000824 0.000001085 34 1 0.000000507 0.000000541 0.000000135 35 1 0.000000109 -0.000001700 -0.000000745 36 1 0.000000039 -0.000003239 -0.000001338 37 1 -0.000000241 -0.000002218 -0.000000837 38 1 0.000000088 -0.000001222 -0.000000511 39 1 0.000001825 0.000001562 0.000000162 40 1 0.000001507 0.000000566 -0.000000172 41 1 0.000000844 0.000001967 0.000000568 42 1 0.000000097 0.000001453 0.000000569 43 1 -0.000000802 -0.000000479 0.000000030 44 1 -0.000001835 -0.000000887 0.000000135 45 1 -0.000001446 -0.000000556 0.000000174 46 1 0.000002227 -0.000000217 -0.000000684 47 1 0.000002239 -0.000001608 -0.000001270 48 1 0.000001907 -0.000000612 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003239 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000048 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 35 DE= 2.82D-11 DEPred=-1.42D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00094 0.00239 0.00326 0.00365 0.00527 Eigenvalues --- 0.00730 0.00946 0.01138 0.01355 0.01645 Eigenvalues --- 0.01701 0.01792 0.01886 0.02077 0.02100 Eigenvalues --- 0.02148 0.02157 0.02178 0.02195 0.02202 Eigenvalues --- 0.02211 0.02214 0.02226 0.02233 0.02242 Eigenvalues --- 0.02261 0.02264 0.02276 0.02290 0.02373 Eigenvalues --- 0.02488 0.02552 0.02765 0.03584 0.04476 Eigenvalues --- 0.04757 0.04922 0.05127 0.05441 0.05573 Eigenvalues --- 0.05661 0.05903 0.06712 0.06857 0.07479 Eigenvalues --- 0.07739 0.08494 0.08760 0.09307 0.12784 Eigenvalues --- 0.14762 0.15343 0.15703 0.15945 0.15986 Eigenvalues --- 0.15995 0.15997 0.16002 0.16003 0.16014 Eigenvalues --- 0.16019 0.16060 0.16276 0.17395 0.18005 Eigenvalues --- 0.18809 0.20090 0.20929 0.21988 0.22142 Eigenvalues --- 0.22765 0.22931 0.23108 0.23508 0.24056 Eigenvalues --- 0.24141 0.24659 0.24810 0.24834 0.24987 Eigenvalues --- 0.25058 0.25187 0.25791 0.25974 0.26298 Eigenvalues --- 0.27752 0.29249 0.30450 0.30681 0.31063 Eigenvalues --- 0.33160 0.33586 0.34271 0.34567 0.34585 Eigenvalues --- 0.34641 0.34707 0.34972 0.35397 0.35491 Eigenvalues --- 0.35494 0.35526 0.35548 0.35594 0.35600 Eigenvalues --- 0.35692 0.35806 0.36097 0.36135 0.37832 Eigenvalues --- 0.38646 0.39699 0.39802 0.41854 0.42538 Eigenvalues --- 0.42876 0.43449 0.45718 0.45868 0.46465 Eigenvalues --- 0.46716 0.46982 0.47151 0.47367 0.47623 Eigenvalues --- 0.48067 0.49247 0.49979 0.50811 0.52372 Eigenvalues --- 0.53150 0.53602 0.54163 0.56115 0.60155 Eigenvalues --- 0.65168 0.68148 1.30369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.06547956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57906 0.42094 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 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-3.13383 -0.00000 -0.00000 0.00000 -0.00000 -3.13383 D99 3.13784 0.00000 0.00000 -0.00000 -0.00000 3.13784 D100 0.00420 -0.00000 -0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 0.00000 -0.00000 0.00000 -3.11103 D102 0.02611 0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 -0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 -0.00000 0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D109 3.14025 0.00000 -0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00128 0.00000 -0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 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 0.000015 0.000004 NO Predicted change in Energy=-8.721356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962978 7.948275 6.665631 2 9 0 -2.010522 10.803504 2.889479 3 9 0 2.351573 9.527651 -0.056477 4 8 0 1.107001 8.410719 4.443496 5 7 0 1.133769 11.171677 5.057074 6 7 0 2.183360 10.902672 5.859226 7 7 0 2.699771 12.557990 4.411457 8 7 0 -0.483234 7.355963 6.490838 9 7 0 3.712853 4.223818 12.038474 10 6 0 3.095165 11.758117 5.437190 11 6 0 1.460187 12.154668 4.198919 12 6 0 -0.086809 10.393289 5.138233 13 6 0 -0.044897 9.172971 4.183260 14 6 0 -1.330335 8.308390 4.366551 15 6 0 -1.303949 7.079813 3.447381 16 6 0 -1.463458 7.861266 5.799179 17 6 0 -2.194628 7.256381 8.036297 18 6 0 -0.876047 7.013169 7.769880 19 6 0 2.938088 4.697242 11.319830 20 6 0 0.107402 6.424092 8.696799 21 6 0 -0.143058 6.371279 10.074288 22 6 0 0.779554 5.802830 10.938211 23 6 0 1.975706 5.284912 10.427243 24 6 0 2.242344 5.339690 9.054895 25 6 0 1.310080 5.907231 8.199058 26 6 0 0.061690 9.664240 2.744581 27 6 0 1.175931 9.352365 1.966548 28 6 0 1.266813 9.841266 0.672423 29 6 0 0.287966 10.639869 0.103569 30 6 0 -0.828559 10.957016 0.870753 31 6 0 -0.919290 10.467362 2.162879 32 1 0 4.076030 11.811277 5.887854 33 1 0 0.771419 12.538899 3.458893 34 1 0 0.972241 7.973955 5.304228 35 1 0 -2.195430 8.928860 4.119158 36 1 0 -2.751112 7.052086 8.938929 37 1 0 -1.057159 6.791645 10.479493 38 1 0 0.584293 5.765086 12.003823 39 1 0 3.171272 4.936974 8.667244 40 1 0 1.505695 5.947106 7.133797 41 1 0 1.965934 8.735289 2.374545 42 1 0 0.401509 11.001147 -0.911375 43 1 0 -1.627577 11.577923 0.483181 44 1 0 -0.935358 11.038200 4.904223 45 1 0 -0.170915 10.053436 6.171990 46 1 0 -0.416219 6.479059 3.655959 47 1 0 -2.191992 6.465913 3.611647 48 1 0 -1.283480 7.386430 2.399205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828957 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660093 4.226031 4.800651 0.000000 5 N 5.455375 3.836741 5.507655 2.828442 0.000000 6 N 5.988618 5.139833 6.075732 3.061481 1.348130 7 N 7.641826 5.251810 5.409864 4.442724 2.188846 8 N 2.555487 5.214205 7.457861 2.798744 4.385209 9 N 9.343754 12.639359 13.276730 9.055622 10.181571 10 C 7.261202 5.785340 5.975641 4.018121 2.082180 11 C 6.583525 3.947923 5.079782 3.768516 1.345083 12 C 4.072271 2.987614 5.803451 2.416283 1.449926 13 C 4.022095 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978253 5.882705 2.440696 3.840188 15 C 3.723404 3.830976 5.624213 2.928522 5.027618 16 C 1.734033 4.174014 7.184706 2.957539 4.272603 17 C 1.716917 6.253456 9.556129 5.014127 5.939996 18 C 2.539502 6.282673 8.831308 4.117093 5.356479 19 C 8.188612 11.525883 12.373245 8.026628 9.186730 20 C 3.984472 7.575607 9.554487 4.799633 6.069646 21 C 4.696574 8.646011 10.900378 6.117824 7.060209 22 C 6.071608 9.877922 11.714465 7.006399 7.971058 23 C 6.755281 10.156906 11.315939 6.806654 8.012589 24 C 6.293543 9.271057 10.028362 5.655549 7.157066 25 C 4.977579 7.949309 9.074470 4.518069 6.133315 26 C 5.240972 2.369173 3.620518 2.355908 2.961307 27 C 6.417431 3.620924 2.346378 2.650796 3.586506 28 C 7.575822 4.072120 1.344007 4.036458 4.583978 29 C 7.802178 3.615401 2.349706 4.947211 5.053258 30 C 6.869416 2.344325 3.607781 4.795260 4.628400 31 C 5.549525 1.353413 4.062899 3.679245 3.617661 32 H 8.066930 6.859445 6.597254 4.739736 3.123489 33 H 6.730730 3.327916 4.891046 4.257221 2.134192 34 H 4.164136 4.768043 5.749233 0.974567 3.211324 35 H 2.834643 2.249576 6.202396 3.358529 4.122315 36 H 2.452738 7.156637 10.634056 6.077815 6.865285 37 H 4.417633 8.637837 11.406658 6.613490 7.306674 38 H 6.770948 10.732659 12.756606 8.026900 8.819891 39 H 7.120633 9.728809 9.891892 5.845354 7.487074 40 H 4.918628 7.345925 8.076871 3.669614 5.634470 41 H 6.582324 4.511638 2.585811 2.263553 3.718124 42 H 8.834637 4.505935 2.589361 5.990215 6.015618 43 H 7.292485 2.556686 4.508712 5.761354 5.358224 44 H 4.094074 2.295703 6.139561 3.359636 2.079054 45 H 3.531431 3.836878 6.740415 2.705416 2.048341 46 H 4.207458 4.672271 5.544075 2.582968 5.136755 47 H 3.481183 4.401040 6.593433 3.918878 5.940890 48 H 4.619392 3.527797 4.881476 3.307974 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482054 6.443325 0.000000 9 N 9.226568 11.342669 7.628482 0.000000 10 C 1.319579 1.359508 5.770102 10.036142 0.000000 11 C 2.201611 1.320761 5.661921 11.376797 2.088952 12 C 2.435769 3.602661 3.348440 10.005655 3.475211 13 C 3.281136 4.363901 2.969609 10.015946 4.256208 14 C 4.615672 5.856865 2.477355 10.048675 5.712437 15 C 5.708991 6.853440 3.164248 10.350454 6.722952 16 C 4.749004 6.427867 1.301753 8.885608 6.008122 17 C 6.099333 8.074755 2.308079 7.753205 7.416394 18 C 5.304602 7.403413 1.381215 6.859984 6.612601 19 C 8.300312 10.467749 6.487943 1.157947 9.191631 20 C 5.693778 7.918917 2.466475 5.385840 6.928463 21 C 6.611542 8.855773 3.731814 4.830907 7.810684 22 C 7.333154 9.587384 4.877087 3.508290 8.431413 23 C 7.243558 9.466341 5.082413 2.596087 8.249618 24 C 6.415805 8.595035 4.250709 3.508462 7.416961 25 C 5.584968 7.778802 2.869289 4.832009 6.711730 26 C 3.966889 4.255789 4.433907 11.371263 4.564694 27 C 4.309443 4.309953 5.216096 11.583681 4.638583 28 C 5.373040 4.838836 6.564552 12.912240 5.451623 29 C 6.065408 5.296593 7.223296 13.976320 6.130119 30 C 5.827476 5.248697 6.683726 13.808634 6.073691 31 C 4.845504 4.745991 5.348100 12.568451 5.338821 32 H 2.099663 2.152073 6.403149 9.774025 1.080750 33 H 3.229925 2.150880 6.134303 12.304545 3.150092 34 H 3.217486 4.979435 1.976959 8.180743 4.341010 35 H 5.108579 6.100739 3.321217 10.943527 6.142662 36 H 6.975715 8.973579 3.350934 7.706434 8.281779 37 H 6.982004 9.175311 4.069055 5.637124 8.205636 38 H 8.167489 10.404941 5.836394 3.487778 9.238049 39 H 6.667120 8.741505 4.893227 3.488136 7.547650 40 H 5.161530 7.248499 2.520737 5.647754 6.258813 41 H 4.109480 4.393241 4.984460 10.807249 4.448870 42 H 7.001837 6.003192 8.298367 14.986519 6.937800 43 H 6.624278 5.926029 7.431448 14.701287 6.846822 44 H 3.264476 3.970736 4.034927 10.905926 4.128856 45 H 2.522228 4.196797 2.734149 9.136943 3.756746 46 H 5.583954 6.872669 2.968163 9.612591 6.585670 47 H 6.624210 7.853818 3.464359 10.531173 7.700264 48 H 6.029484 6.830848 4.169267 11.308447 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956883 2.518746 1.506673 2.483358 17 C 7.216395 4.762549 4.810463 3.914174 4.677889 18 C 6.681674 4.355878 4.268418 3.669689 4.344139 19 C 10.416562 8.933482 8.936497 8.922326 9.254565 20 C 7.409484 5.334383 5.286924 4.936468 5.475242 21 C 8.398687 6.367446 6.524057 6.143312 6.765027 22 C 9.285858 7.447325 7.593874 7.342763 7.879353 23 C 9.287159 7.636957 7.628051 7.536797 7.918099 24 C 8.404535 6.804709 6.607446 6.599832 6.859187 25 C 7.419846 5.607555 5.350482 5.236933 5.548562 26 C 3.205171 2.506617 1.523976 2.531176 3.006354 27 C 3.594048 3.568980 2.537009 3.623709 3.675210 28 C 4.222013 4.698986 3.806990 4.768801 4.683463 29 C 4.521130 5.054612 4.348157 5.121300 5.137049 30 C 4.213006 4.367993 3.843130 4.414477 4.679499 31 C 3.557298 3.090508 2.553811 3.112280 3.643267 32 H 3.132580 4.461150 5.181538 6.619166 7.568807 33 H 1.081515 2.856638 3.538439 4.810241 5.840283 34 H 4.351799 2.646189 1.931004 2.508573 3.070572 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138739 5.719042 5.868402 4.950106 5.679098 37 H 8.633925 6.514790 6.807198 6.304220 7.042340 38 H 10.124745 8.307043 8.553990 8.274183 8.860399 39 H 8.659610 7.269139 6.956545 7.080033 7.201829 40 H 6.866542 5.127075 4.638557 4.612632 4.771456 41 H 3.908487 3.821085 2.739792 3.875013 3.818863 42 H 5.344765 6.099647 5.431096 6.173064 6.106078 43 H 4.865555 5.044485 4.688204 5.085152 5.396685 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189236 46 H 6.002353 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710260 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315412 5.195671 4.263912 1.438140 2.789754 24 C 5.539946 4.939430 3.765124 2.454939 2.421185 25 C 4.155742 3.758947 2.487256 3.722056 1.400473 26 C 3.861005 6.236266 5.758572 10.318897 6.777134 27 C 4.886595 7.252287 6.584915 10.595246 7.417063 28 C 6.136644 8.537555 7.934977 11.942421 8.798404 29 C 6.574808 8.974377 8.560386 12.966977 9.573348 30 C 5.854584 8.179601 7.946958 12.749730 9.092328 31 C 4.506720 6.814244 6.585725 11.490143 7.752047 32 H 6.804145 8.042639 7.147512 9.022792 7.256855 33 H 5.687870 7.593093 7.199476 11.312841 8.078827 34 H 2.488032 4.243604 3.227804 7.126631 3.828781 35 H 2.120851 4.259244 4.328789 9.803533 5.703656 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734780 2.724680 4.588539 2.160855 38 H 6.861840 5.068296 4.649363 2.673665 3.405601 39 H 6.185305 5.879679 4.636447 2.673585 3.405832 40 H 3.776385 4.027543 2.685850 4.597476 2.150748 41 H 4.924710 7.180034 6.336576 9.862507 6.983314 42 H 7.639927 10.041117 9.638480 13.991991 10.646734 43 H 6.488475 8.720484 8.631208 13.624318 9.850668 44 H 3.342566 5.069301 4.941294 9.816891 6.063083 45 H 2.572016 3.923592 3.506235 8.053258 4.429928 46 H 2.756918 4.791068 4.173854 8.553430 5.068261 47 H 2.695008 4.494705 4.395691 9.426665 5.581016 48 H 3.437686 5.711735 5.399025 10.228926 6.520763 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038041 9.086329 9.047943 7.954688 6.739801 27 C 8.738538 9.656451 9.421633 8.214832 7.122579 28 C 10.120454 11.042317 10.789782 9.564606 8.492864 29 C 10.854579 11.875524 11.751693 10.584788 9.432897 30 C 10.305530 11.423895 11.461377 10.390620 9.153042 31 C 8.942640 10.082181 10.175387 9.153624 7.886719 32 H 8.057326 8.513184 8.222582 7.434648 6.917363 33 H 9.090614 10.065530 10.130575 9.236205 8.169355 34 H 5.154215 6.040917 5.872238 4.756051 3.572888 35 H 6.798310 8.069825 8.394562 7.545693 6.169638 36 H 2.924805 4.245394 5.261254 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326009 9.129249 8.760773 7.498905 6.507920 42 H 11.933859 12.945196 12.795221 11.608932 10.477284 43 H 11.013731 12.184155 12.307315 11.285661 10.016055 44 H 7.009812 8.170620 8.489898 7.732975 6.498060 45 H 5.365350 6.456617 6.741956 6.029458 4.846996 46 H 6.425043 7.410691 7.279943 6.124919 4.893551 47 H 6.780326 7.933997 8.075694 7.110603 5.798361 48 H 7.825471 8.926283 8.915608 7.805049 6.523257 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532166 5.462001 6.242865 7.012816 7.067960 33 H 3.045919 3.541853 3.909866 3.885646 3.429395 34 H 3.199681 3.616851 5.002722 5.884062 5.638903 35 H 2.743143 4.022333 4.969868 5.021929 4.066189 36 H 7.287328 8.326287 9.605121 10.008585 9.167342 37 H 8.326613 9.165927 10.529941 11.148004 10.475231 38 H 10.060321 10.675462 12.061578 12.863412 12.365174 39 H 8.191122 8.269002 9.570590 10.685177 10.631314 40 H 5.930215 6.197176 7.547906 8.539848 8.353063 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918367 4.970057 4.035700 45 H 3.457269 4.471156 5.688349 6.113936 5.417755 46 H 3.347295 3.693906 4.799845 5.516130 5.289565 47 H 4.007516 4.730842 5.656445 5.989884 5.435205 48 H 2.667805 3.178175 3.938525 4.280683 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969825 4.927911 0.000000 35 H 2.796882 7.125155 4.719166 3.514309 0.000000 36 H 7.806057 8.863906 8.517285 5.284340 5.202043 37 H 9.093732 8.522294 9.255456 5.683282 6.805675 38 H 11.009828 9.281903 10.905750 7.064996 8.938918 39 H 9.467029 7.469915 9.522367 5.036752 8.088370 40 H 7.143059 6.522844 7.582600 2.782088 5.628253 41 H 3.371854 5.124212 4.131601 3.185922 4.516425 42 H 3.388285 7.770967 4.647661 6.937098 6.028659 43 H 2.134574 7.861048 3.941258 6.556686 4.534349 44 H 2.800192 5.165191 2.693356 3.631602 2.579423 45 H 4.099313 4.605136 3.798212 2.526669 3.094746 46 H 4.288231 7.320806 6.178267 2.622847 3.062951 47 H 4.441879 8.546470 6.759164 3.892479 2.514694 48 H 3.111370 7.776522 5.647432 3.724597 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304483 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753935 4.298273 4.959764 2.479107 0.000000 41 H 8.256806 8.866061 10.171235 7.448362 5.535004 42 H 11.070799 12.231087 13.937434 11.670292 9.564901 43 H 9.656356 11.097752 13.092235 11.580589 9.260356 44 H 5.955243 7.009401 8.973260 8.261338 6.070336 45 H 4.829231 5.475335 7.278087 6.601112 4.538506 46 H 5.804296 6.860694 8.437867 6.353038 4.009000 47 H 5.388520 6.968591 8.867217 7.527372 5.132991 48 H 6.710717 8.105310 9.917964 8.070500 5.680450 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485551 5.967391 4.507336 0.000000 45 H 4.552387 7.169371 6.066999 1.778024 0.000000 46 H 3.522393 6.479081 6.126363 4.755358 4.377985 47 H 4.895799 6.910305 6.019843 4.914844 4.848756 48 H 3.518341 5.183175 4.621490 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722458 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870570028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000024 0.000002 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3121 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 4.14D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000002880 -0.000001166 2 9 -0.000001012 -0.000001284 -0.000000299 3 9 0.000000983 0.000002819 0.000000875 4 8 0.000000455 0.000000836 0.000000256 5 7 -0.000002052 0.000000671 0.000000779 6 7 -0.000002040 0.000001530 0.000001208 7 7 -0.000002935 0.000002053 0.000001720 8 7 0.000000604 -0.000000902 -0.000000657 9 7 0.000001293 0.000001246 0.000000132 10 6 -0.000002462 0.000002232 0.000001549 11 6 -0.000002503 0.000001178 0.000001168 12 6 -0.000001310 -0.000000316 0.000000266 13 6 -0.000000194 -0.000000012 0.000000048 14 6 0.000000579 -0.000001078 -0.000000543 15 6 0.000001757 -0.000000881 -0.000000822 16 6 0.000000374 -0.000001558 -0.000000691 17 6 0.000000095 -0.000002546 -0.000001067 18 6 0.000000435 -0.000001453 -0.000000734 19 6 0.000000997 0.000000925 -0.000000080 20 6 0.000000624 -0.000000885 -0.000000566 21 6 0.000000219 -0.000001444 -0.000000512 22 6 0.000000409 -0.000000903 -0.000000528 23 6 0.000001073 0.000000159 -0.000000151 24 6 0.000001336 0.000000801 0.000000061 25 6 0.000001319 0.000000172 -0.000000263 26 6 0.000000044 0.000000395 0.000000114 27 6 0.000000483 0.000001409 0.000000485 28 6 0.000000506 0.000001779 0.000000597 29 6 0.000000071 0.000001161 0.000000409 30 6 -0.000000458 0.000000060 0.000000183 31 6 -0.000000483 -0.000000277 -0.000000016 32 1 -0.000002770 0.000002920 0.000001966 33 1 -0.000002537 0.000000788 0.000000997 34 1 0.000000502 0.000000538 0.000000074 35 1 0.000000120 -0.000001767 -0.000000719 36 1 0.000000040 -0.000003231 -0.000001313 37 1 -0.000000293 -0.000002236 -0.000000829 38 1 0.000000029 -0.000001267 -0.000000536 39 1 0.000001835 0.000001619 0.000000129 40 1 0.000001544 0.000000620 -0.000000198 41 1 0.000000829 0.000001987 0.000000585 42 1 0.000000094 0.000001435 0.000000564 43 1 -0.000000836 -0.000000484 0.000000024 44 1 -0.000001828 -0.000000900 0.000000107 45 1 -0.000001487 -0.000000550 0.000000177 46 1 0.000002234 -0.000000200 -0.000000700 47 1 0.000002269 -0.000001626 -0.000001284 48 1 0.000001919 -0.000000653 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003231 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000065 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 36 DE= -6.50D-11 DEPred=-8.72D-12 R= 7.46D+00 Trust test= 7.46D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00249 0.00302 0.00411 0.00675 Eigenvalues --- 0.00830 0.01011 0.01170 0.01416 0.01654 Eigenvalues --- 0.01748 0.01788 0.01889 0.02081 0.02100 Eigenvalues --- 0.02146 0.02158 0.02176 0.02195 0.02200 Eigenvalues --- 0.02210 0.02215 0.02226 0.02233 0.02243 Eigenvalues --- 0.02261 0.02267 0.02286 0.02296 0.02400 Eigenvalues --- 0.02489 0.02691 0.02803 0.03597 0.04457 Eigenvalues --- 0.04697 0.04995 0.05296 0.05520 0.05572 Eigenvalues --- 0.05666 0.05923 0.06712 0.06879 0.07751 Eigenvalues --- 0.07850 0.08495 0.08783 0.09439 0.12747 Eigenvalues --- 0.14354 0.15713 0.15744 0.15940 0.15985 Eigenvalues --- 0.15995 0.15997 0.16002 0.16003 0.16012 Eigenvalues --- 0.16019 0.16070 0.16307 0.17393 0.17942 Eigenvalues --- 0.18965 0.20108 0.21019 0.22014 0.22234 Eigenvalues --- 0.22608 0.22936 0.22975 0.23569 0.23973 Eigenvalues --- 0.24252 0.24676 0.24784 0.24869 0.24975 Eigenvalues --- 0.25100 0.25209 0.25836 0.25898 0.26361 Eigenvalues --- 0.27901 0.29293 0.30492 0.30754 0.31270 Eigenvalues --- 0.33232 0.33906 0.34360 0.34538 0.34642 Eigenvalues --- 0.34664 0.34752 0.34969 0.35394 0.35490 Eigenvalues --- 0.35496 0.35536 0.35541 0.35581 0.35642 Eigenvalues --- 0.35713 0.35799 0.36112 0.36384 0.38336 Eigenvalues --- 0.39121 0.39481 0.39918 0.41867 0.42514 Eigenvalues --- 0.42884 0.43716 0.45693 0.45879 0.46475 Eigenvalues --- 0.46636 0.46998 0.47123 0.47500 0.47653 Eigenvalues --- 0.48079 0.49345 0.50067 0.52389 0.52976 Eigenvalues --- 0.53583 0.53755 0.54576 0.56121 0.60096 Eigenvalues --- 0.65207 0.67943 1.29947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.02251172D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.85827 0.14173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 -0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 -0.00000 0.00000 0.00000 1.90416 A21 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 -0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 -0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 -0.00000 -0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 -0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 -0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 -0.00000 -0.00000 -0.00000 2.08177 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.536066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962988 7.948261 6.665627 2 9 0 -2.010516 10.803519 2.889487 3 9 0 2.351556 9.527633 -0.056488 4 8 0 1.106994 8.410705 4.443488 5 7 0 1.133787 11.171660 5.057073 6 7 0 2.183376 10.902646 5.859225 7 7 0 2.699794 12.557972 4.411468 8 7 0 -0.483241 7.355965 6.490838 9 7 0 3.712867 4.223860 12.038480 10 6 0 3.095185 11.758091 5.437196 11 6 0 1.460209 12.154655 4.198926 12 6 0 -0.086799 10.393282 5.138232 13 6 0 -0.044899 9.172966 4.183258 14 6 0 -1.330342 8.308393 4.366552 15 6 0 -1.303969 7.079818 3.447379 16 6 0 -1.463465 7.861265 5.799178 17 6 0 -2.194638 7.256366 8.036292 18 6 0 -0.876054 7.013164 7.769877 19 6 0 2.938099 4.697276 11.319834 20 6 0 0.107399 6.424095 8.696798 21 6 0 -0.143081 6.371240 10.074280 22 6 0 0.779535 5.802801 10.938205 23 6 0 1.975712 5.284934 10.427245 24 6 0 2.242370 5.339753 9.054903 25 6 0 1.310102 5.907284 8.199064 26 6 0 0.061686 9.664238 2.744579 27 6 0 1.175921 9.352353 1.966541 28 6 0 1.266802 9.841257 0.672418 29 6 0 0.287961 10.639872 0.103568 30 6 0 -0.828558 10.957027 0.870758 31 6 0 -0.919289 10.467370 2.162883 32 1 0 4.076050 11.811244 5.887861 33 1 0 0.771444 12.538893 3.458900 34 1 0 0.972236 7.973946 5.304222 35 1 0 -2.195435 8.928869 4.119164 36 1 0 -2.751122 7.052067 8.938923 37 1 0 -1.057204 6.791565 10.479482 38 1 0 0.584257 5.765025 12.003813 39 1 0 3.171318 4.937079 8.667257 40 1 0 1.505734 5.947191 7.133807 41 1 0 1.965920 8.735269 2.374533 42 1 0 0.401504 11.001151 -0.911374 43 1 0 -1.627572 11.577943 0.483191 44 1 0 -0.935341 11.038201 4.904223 45 1 0 -0.170906 10.053429 6.171990 46 1 0 -0.416244 6.479056 3.655954 47 1 0 -2.192018 6.465925 3.611645 48 1 0 -1.283500 7.386436 2.399203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828968 0.000000 3 F 8.713532 5.416118 0.000000 4 O 4.660098 4.226032 4.800651 0.000000 5 N 5.455393 3.836743 5.507658 2.828441 0.000000 6 N 5.988634 5.139835 6.075740 3.061483 1.348130 7 N 7.641843 5.251814 5.409886 4.442731 2.188846 8 N 2.555487 5.214204 7.457861 2.798743 4.385201 9 N 9.343755 12.639347 13.276725 9.055614 10.181534 10 C 7.261219 5.785344 5.975659 4.018127 2.082181 11 C 6.583543 3.947927 5.079794 3.768519 1.345083 12 C 4.072287 2.987614 5.803451 2.416283 1.449927 13 C 4.022102 2.862900 4.883056 1.405568 2.479442 14 C 2.842705 2.978256 5.882704 2.440696 3.840189 15 C 3.723394 3.830980 5.624211 2.928522 5.027618 16 C 1.734033 4.174018 7.184706 2.957540 4.272605 17 C 1.716917 6.253463 9.556130 5.014131 5.940007 18 C 2.539502 6.282675 8.831309 4.117094 5.356477 19 C 8.188613 11.525873 12.373241 8.026621 9.186696 20 C 3.984472 7.575604 9.554486 4.799631 6.069633 21 C 4.696572 8.646020 10.900390 6.117837 7.060226 22 C 6.071606 9.877926 11.714474 7.006407 7.971064 23 C 6.755282 10.156898 11.315936 6.806648 8.012560 24 C 6.293545 9.271037 10.028345 5.655526 7.157006 25 C 4.977581 7.949291 9.074453 4.518044 6.133257 26 C 5.240977 2.369173 3.620518 2.355908 2.961309 27 C 6.417434 3.620925 2.346378 2.650796 3.586508 28 C 7.575824 4.072120 1.344008 4.036457 4.583980 29 C 7.802183 3.615401 2.349706 4.947211 5.053259 30 C 6.869423 2.344324 3.607781 4.795260 4.628401 31 C 5.549533 1.353413 4.062899 3.679246 3.617662 32 H 8.066946 6.859449 6.597276 4.739744 3.123490 33 H 6.730750 3.327921 4.891053 4.257223 2.134192 34 H 4.164141 4.768044 5.749233 0.974567 3.211317 35 H 2.834644 2.249581 6.202396 3.358529 4.122318 36 H 2.452738 7.156645 10.634057 6.077820 6.865298 37 H 4.417629 8.637858 11.406681 6.613516 7.306722 38 H 6.770945 10.732670 12.756623 8.026916 8.819914 39 H 7.120636 9.728780 9.891862 5.845318 7.486987 40 H 4.918633 7.345896 8.076839 3.669565 5.634380 41 H 6.582325 4.511638 2.585812 2.263552 3.718127 42 H 8.834641 4.505934 2.589361 5.990215 6.015619 43 H 7.292492 2.556685 4.508712 5.761354 5.358224 44 H 4.094096 2.295700 6.139558 3.359635 2.079054 45 H 3.531449 3.836877 6.740417 2.705419 2.048342 46 H 4.207446 4.672275 5.544075 2.582970 5.136756 47 H 3.481167 4.401043 6.593430 3.918879 5.940891 48 H 4.619384 3.527803 4.881473 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482045 6.443319 0.000000 9 N 9.226523 11.342621 7.628482 0.000000 10 C 1.319579 1.359507 5.770095 10.036091 0.000000 11 C 2.201611 1.320762 5.661915 11.376757 2.088952 12 C 2.435770 3.602661 3.348432 10.005631 3.475212 13 C 3.281139 4.363907 2.969606 10.015936 4.256214 14 C 4.615673 5.856871 2.477356 10.048674 5.712441 15 C 5.708993 6.853449 3.164253 10.350467 6.722958 16 C 4.749006 6.427871 1.301753 8.885607 6.008126 17 C 6.099343 8.074765 2.308079 7.753207 7.416404 18 C 5.304599 7.403410 1.381215 6.859984 6.612598 19 C 8.300270 10.467705 6.487943 1.157946 9.191584 20 C 5.693761 7.918902 2.466474 5.385840 6.928447 21 C 6.611561 8.855791 3.731816 4.830907 7.810703 22 C 7.333160 9.587389 4.877089 3.508290 8.431418 23 C 7.243522 9.466305 5.082413 2.596087 8.249579 24 C 6.415732 8.594963 4.250705 3.508463 7.416883 25 C 5.584899 7.778738 2.869284 4.832009 6.711659 26 C 3.966893 4.255800 4.433906 11.371254 4.564704 27 C 4.309450 4.309971 5.216095 11.583673 4.638598 28 C 5.373047 4.838854 6.564551 12.912233 5.451638 29 C 6.065413 5.296607 7.223296 13.976312 6.130131 30 C 5.827479 5.248707 6.683726 13.808624 6.073699 31 C 4.845507 4.746000 5.348099 12.568440 5.338828 32 H 2.099663 2.152073 6.403142 9.773966 1.080750 33 H 3.229925 2.150880 6.134299 12.304509 3.150092 34 H 3.217480 4.979434 1.976960 8.180735 4.341007 35 H 5.108581 6.100746 3.321216 10.943524 6.142667 36 H 6.975727 8.973590 3.350934 7.706437 8.281790 37 H 6.982057 9.175362 4.069061 5.637123 8.205690 38 H 8.167514 10.404966 5.836397 3.487777 9.238076 39 H 6.667014 8.741401 4.893221 3.488137 7.547536 40 H 5.161423 7.248401 2.520729 5.647754 6.258705 41 H 4.109488 4.393260 4.984459 10.807243 4.448887 42 H 7.001842 6.003206 8.298367 14.986511 6.937811 43 H 6.624281 5.926037 7.431447 14.701276 6.846828 44 H 3.264476 3.970733 4.034923 10.905903 4.128854 45 H 2.522228 4.196795 2.734141 9.136918 3.756746 46 H 5.583957 6.872679 2.968169 9.612607 6.585679 47 H 6.624212 7.853826 3.464368 10.531195 7.700270 48 H 6.029487 6.830858 4.169271 11.308458 6.893014 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340070 1.550130 0.000000 14 C 4.754893 2.547283 1.559951 0.000000 15 C 5.827477 3.914018 2.551088 1.534592 0.000000 16 C 5.435244 2.956885 2.518748 1.506673 2.483357 17 C 7.216406 4.762560 4.810468 3.914174 4.677883 18 C 6.681672 4.355878 4.268419 3.669689 4.344139 19 C 10.416526 8.933459 8.936488 8.922326 9.254578 20 C 7.409471 5.334374 5.286921 4.936467 5.475247 21 C 8.398703 6.367461 6.524068 6.143315 6.765026 22 C 9.285863 7.447330 7.593880 7.342765 7.879355 23 C 9.287129 7.636938 7.628043 7.536796 7.918109 24 C 8.404473 6.804666 6.607424 6.599828 6.859204 25 C 7.419790 5.607512 5.350459 5.236928 5.548578 26 C 3.205179 2.506617 1.523976 2.531176 3.006355 27 C 3.594059 3.568980 2.537009 3.623708 3.675208 28 C 4.222024 4.698986 3.806990 4.768800 4.683462 29 C 4.521138 5.054611 4.348157 5.121301 5.137051 30 C 4.213012 4.367992 3.843130 4.414479 4.679503 31 C 3.557304 3.090507 2.553811 3.112282 3.643270 32 H 3.132580 4.461151 5.181545 6.619171 7.568815 33 H 1.081515 2.856639 3.538443 4.810247 5.840290 34 H 4.351796 2.646185 1.931004 2.508575 3.070577 35 H 4.876043 2.762129 2.165293 1.092967 2.159860 36 H 8.138752 5.719054 5.868407 4.950105 5.679091 37 H 8.633972 6.514829 6.807222 6.304227 7.042333 38 H 10.124768 8.307062 8.554004 8.274187 8.860398 39 H 8.659520 7.269078 6.956512 7.080026 7.201851 40 H 6.866455 5.127007 4.638516 4.612624 4.771481 41 H 3.908498 3.821085 2.739792 3.875011 3.818860 42 H 5.344773 6.099646 5.431097 6.173066 6.106081 43 H 4.865560 5.044484 4.688204 5.085154 5.396689 44 H 2.735429 1.091195 2.189013 2.810155 4.234039 45 H 3.311898 1.091434 2.178566 2.765692 4.189237 46 H 6.002360 4.198434 2.770036 2.164948 1.092005 47 H 6.785670 4.710260 3.502133 2.169576 1.092006 48 H 5.788165 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595729 2.535412 1.474233 4.227894 0.000000 21 C 4.715940 3.024191 2.501917 3.721187 1.401068 22 C 5.973100 4.402233 3.774156 2.455041 2.421091 23 C 6.315411 5.195673 4.263912 1.438140 2.789754 24 C 5.539944 4.939434 3.765125 2.454940 2.421185 25 C 4.155739 3.758951 2.487257 3.722056 1.400473 26 C 3.861007 6.236270 5.758573 10.318889 6.777132 27 C 4.886595 7.252290 6.584916 10.595240 7.417061 28 C 6.136644 8.537556 7.934977 11.942414 8.798402 29 C 6.574810 8.974381 8.560387 12.966969 9.573347 30 C 5.854586 8.179605 7.946959 12.749721 9.092326 31 C 4.506723 6.814249 6.585726 11.490134 7.752045 32 H 6.804148 8.042648 7.147509 9.022739 7.256838 33 H 5.687876 7.593106 7.199476 11.312809 8.078817 34 H 2.488036 4.243609 3.227806 7.126624 3.828779 35 H 2.120851 4.259244 4.328787 9.803531 5.703654 36 H 3.488675 1.079887 2.209992 6.601592 2.936685 37 H 4.818148 2.734771 2.724680 4.588538 2.160856 38 H 6.861842 5.068291 4.649362 2.673665 3.405601 39 H 6.185302 5.879685 4.636447 2.673586 3.405832 40 H 3.776381 4.027551 2.685851 4.597476 2.150748 41 H 4.924709 7.180035 6.336576 9.862501 6.983313 42 H 7.639929 10.041120 9.638481 13.991984 10.646732 43 H 6.488478 8.720489 8.631210 13.624308 9.850665 44 H 3.342572 5.069316 4.941297 9.816871 6.063077 45 H 2.572019 3.923605 3.506235 8.053235 4.429918 46 H 2.756916 4.791060 4.173855 8.553445 5.068267 47 H 2.695007 4.494697 4.395694 9.426685 5.581025 48 H 3.437686 5.711730 5.399026 10.228936 6.520767 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791679 2.429224 1.399083 0.000000 25 C 2.417319 2.792008 2.407311 1.386966 0.000000 26 C 8.038052 9.086336 9.047936 7.954667 6.739781 27 C 8.738549 9.656459 9.421628 8.214812 7.122559 28 C 10.120465 11.042325 10.789777 9.564587 8.492845 29 C 10.854590 11.875532 11.751687 10.584770 9.432879 30 C 10.305540 11.423900 11.461370 10.390601 9.153024 31 C 8.942650 10.082186 10.175379 9.153604 7.886700 32 H 8.057346 8.513189 8.222539 7.434563 6.917288 33 H 9.090631 10.065536 10.130549 9.236151 8.169305 34 H 5.154227 6.040925 5.872232 4.756030 3.572864 35 H 6.798312 8.069825 8.394559 7.545687 6.169631 36 H 2.924797 4.245390 5.261257 5.280193 4.283860 37 H 1.084657 2.135811 3.386922 3.876128 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145279 1.083807 41 H 8.326021 9.129258 8.760769 7.498886 6.507900 42 H 11.933870 12.945203 12.795216 11.608914 10.477267 43 H 11.013740 12.184160 12.307307 11.285642 10.016037 44 H 7.009829 8.170628 8.489881 7.732936 6.498023 45 H 5.365367 6.456623 6.741936 6.029413 4.846951 46 H 6.425042 7.410694 7.279956 6.124940 4.893572 47 H 6.780322 7.933999 8.075711 7.110634 5.798390 48 H 7.825471 8.926285 8.915617 7.805063 6.523270 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393322 1.384769 32 H 5.532177 5.462018 6.242882 7.012829 7.067969 33 H 3.045924 3.541860 3.909873 3.885652 3.429400 34 H 3.199681 3.616851 5.002722 5.884062 5.638904 35 H 2.743145 4.022333 4.969868 5.021931 4.066192 36 H 7.287332 8.326289 9.605123 10.008589 9.167347 37 H 8.326637 9.165950 10.529963 11.148027 10.475253 38 H 10.060335 10.675477 12.061594 12.863426 12.365187 39 H 8.191090 8.268969 9.570559 10.685147 10.631284 40 H 5.930179 6.197140 7.547873 8.539817 8.353033 41 H 2.150820 1.082288 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874681 3.380722 2.166416 1.083590 44 H 2.746980 3.991176 4.918362 4.970053 4.035695 45 H 3.457270 4.471158 5.688349 6.113936 5.417754 46 H 3.347298 3.693906 4.799846 5.516134 5.289569 47 H 4.007517 4.730840 5.656444 5.989886 5.435208 48 H 2.667806 3.178172 3.938524 4.280686 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374549 0.000000 33 H 2.971439 4.165302 0.000000 34 H 4.434303 4.969825 4.927908 0.000000 35 H 2.796885 7.125160 4.719174 3.514311 0.000000 36 H 7.806063 8.863917 8.517300 5.284345 5.202043 37 H 9.093754 8.522350 9.255502 5.683306 6.805681 38 H 11.009841 9.281931 10.905772 7.065011 8.938920 39 H 9.466999 7.469788 9.522288 5.036718 8.088361 40 H 7.143027 6.522731 7.582523 2.782038 5.628244 41 H 3.371854 5.124231 4.131608 3.185922 4.516425 42 H 3.388285 7.770981 4.647666 6.937099 6.028661 43 H 2.134573 7.861056 3.941262 6.556686 4.534353 44 H 2.800187 5.165189 2.693354 3.631599 2.579426 45 H 4.099312 4.605136 3.798212 2.526667 3.094746 46 H 4.288235 7.320816 6.178274 2.622853 3.062951 47 H 4.441882 8.546477 6.759171 3.892486 2.514693 48 H 3.111375 7.776531 5.647439 3.724600 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304462 0.000000 38 H 4.709011 2.464095 0.000000 39 H 6.294623 4.960209 4.302439 0.000000 40 H 4.753947 4.298274 4.959764 2.479106 0.000000 41 H 8.256807 8.866085 10.171252 7.448330 5.534965 42 H 11.070802 12.231110 13.937448 11.670262 9.564872 43 H 9.656362 11.097773 13.092247 11.580560 9.260327 44 H 5.955261 7.009442 8.973279 8.261282 6.070278 45 H 4.829245 5.475378 7.278107 6.601050 4.538436 46 H 5.804288 6.860687 8.437867 6.353067 4.009032 47 H 5.388510 6.968574 8.867211 7.527414 5.133037 48 H 6.710712 8.105306 9.917964 8.070518 5.680468 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485549 5.967386 4.507331 0.000000 45 H 4.552390 7.169371 6.066997 1.778024 0.000000 46 H 3.522391 6.479085 6.126368 4.755360 4.377987 47 H 4.895796 6.910306 6.019847 4.914846 4.848757 48 H 3.518336 5.183177 4.621495 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358658 0.0722460 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870500790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000012 -0.000011 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2263 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2837 2388. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000059 -0.000002937 -0.000001180 2 9 -0.000001044 -0.000001339 -0.000000165 3 9 0.000000848 0.000002840 0.000001078 4 8 0.000000115 0.000001075 0.000000090 5 7 -0.000002225 0.000000583 0.000001180 6 7 -0.000001980 0.000001327 0.000001282 7 7 -0.000003110 0.000002182 0.000001389 8 7 0.000000819 -0.000000908 -0.000000506 9 7 0.000001564 0.000001117 0.000000398 10 6 -0.000002756 0.000002099 0.000001676 11 6 -0.000002038 0.000001416 0.000000743 12 6 -0.000001261 0.000000342 0.000000297 13 6 0.000000459 -0.000000863 0.000000088 14 6 0.000000258 -0.000001032 -0.000000659 15 6 0.000001790 -0.000000928 -0.000001112 16 6 0.000000466 -0.000001205 -0.000000887 17 6 0.000000398 -0.000002539 -0.000001143 18 6 0.000000325 -0.000001559 -0.000000555 19 6 0.000000672 0.000001019 -0.000000428 20 6 0.000000512 -0.000000846 -0.000000591 21 6 0.000000188 -0.000001284 -0.000000495 22 6 0.000000415 -0.000000893 -0.000000257 23 6 0.000001079 0.000000205 -0.000000016 24 6 0.000001526 0.000000664 -0.000000171 25 6 0.000001290 0.000000087 -0.000000274 26 6 -0.000000175 0.000000388 0.000000218 27 6 0.000000273 0.000001570 0.000000571 28 6 0.000000938 0.000001813 0.000000056 29 6 -0.000000141 0.000001022 0.000000737 30 6 -0.000000560 0.000000115 0.000000169 31 6 -0.000000236 -0.000000359 -0.000000226 32 1 -0.000002820 0.000002840 0.000001966 33 1 -0.000002655 0.000000768 0.000001178 34 1 0.000000407 0.000000535 0.000000095 35 1 0.000000211 -0.000001712 -0.000000771 36 1 -0.000000014 -0.000003221 -0.000001332 37 1 -0.000000222 -0.000002226 -0.000000844 38 1 0.000000056 -0.000001192 -0.000000558 39 1 0.000001788 0.000001551 0.000000137 40 1 0.000001516 0.000000542 -0.000000155 41 1 0.000000882 0.000001945 0.000000598 42 1 0.000000139 0.000001455 0.000000503 43 1 -0.000000768 -0.000000508 0.000000036 44 1 -0.000001843 -0.000000953 0.000000295 45 1 -0.000001535 -0.000000643 0.000000119 46 1 0.000002308 -0.000000245 -0.000000612 47 1 0.000002326 -0.000001539 -0.000001246 48 1 0.000001873 -0.000000566 -0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003221 RMS 0.000001239 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 0.000000101 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 37 DE= 6.50D-11 DEPred=-2.54D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00263 0.00312 0.00343 0.00540 Eigenvalues --- 0.00728 0.00985 0.01115 0.01413 0.01649 Eigenvalues --- 0.01739 0.01799 0.01887 0.02077 0.02101 Eigenvalues --- 0.02149 0.02157 0.02181 0.02194 0.02199 Eigenvalues --- 0.02209 0.02214 0.02226 0.02233 0.02245 Eigenvalues --- 0.02260 0.02267 0.02281 0.02297 0.02365 Eigenvalues --- 0.02486 0.02610 0.02790 0.03569 0.04515 Eigenvalues --- 0.04764 0.04926 0.05168 0.05487 0.05580 Eigenvalues --- 0.05661 0.05900 0.06753 0.06965 0.07456 Eigenvalues --- 0.07757 0.08468 0.08774 0.09406 0.12775 Eigenvalues --- 0.14846 0.15540 0.15770 0.15939 0.15985 Eigenvalues --- 0.15993 0.15997 0.16002 0.16003 0.16013 Eigenvalues --- 0.16018 0.16086 0.16381 0.17400 0.17964 Eigenvalues --- 0.18787 0.20075 0.20614 0.22010 0.22246 Eigenvalues --- 0.22740 0.22909 0.22974 0.23499 0.23980 Eigenvalues --- 0.24300 0.24668 0.24858 0.24875 0.24972 Eigenvalues --- 0.25124 0.25233 0.25864 0.25939 0.26451 Eigenvalues --- 0.27950 0.29261 0.30407 0.30706 0.30964 Eigenvalues --- 0.33121 0.33433 0.34272 0.34554 0.34599 Eigenvalues --- 0.34660 0.34697 0.34956 0.35388 0.35490 Eigenvalues --- 0.35495 0.35531 0.35547 0.35589 0.35639 Eigenvalues --- 0.35720 0.35833 0.36097 0.36153 0.37827 Eigenvalues --- 0.39273 0.39808 0.39981 0.41880 0.42556 Eigenvalues --- 0.43105 0.43858 0.45714 0.45854 0.46463 Eigenvalues --- 0.46620 0.46991 0.47151 0.47275 0.47603 Eigenvalues --- 0.48085 0.49131 0.50024 0.51159 0.52463 Eigenvalues --- 0.53200 0.53645 0.54182 0.56084 0.60120 Eigenvalues --- 0.65487 0.68274 1.30413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.44586850D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55916 0.44084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 -0.00000 0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 -0.00000 -0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.899959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962969 7.948311 6.665649 2 9 0 -2.010525 10.803499 2.889466 3 9 0 2.351577 9.527631 -0.056475 4 8 0 1.107002 8.410733 4.443505 5 7 0 1.133764 11.171693 5.057069 6 7 0 2.183347 10.902700 5.859236 7 7 0 2.699771 12.557997 4.411448 8 7 0 -0.483233 7.355970 6.490844 9 7 0 3.712845 4.223770 12.038456 10 6 0 3.095155 11.758140 5.437196 11 6 0 1.460189 12.154671 4.198903 12 6 0 -0.086814 10.393304 5.138226 13 6 0 -0.044897 9.172980 4.183262 14 6 0 -1.330333 8.308397 4.366558 15 6 0 -1.303945 7.079814 3.447395 16 6 0 -1.463455 7.861281 5.799189 17 6 0 -2.194620 7.256412 8.036313 18 6 0 -0.876042 7.013183 7.769889 19 6 0 2.938083 4.697206 11.319817 20 6 0 0.107405 6.424095 8.696803 21 6 0 -0.143066 6.371247 10.074288 22 6 0 0.779543 5.802785 10.938206 23 6 0 1.975704 5.284890 10.427236 24 6 0 2.242353 5.339703 9.054892 25 6 0 1.310092 5.907255 8.199060 26 6 0 0.061690 9.664239 2.744580 27 6 0 1.175933 9.352360 1.966550 28 6 0 1.266815 9.841250 0.672422 29 6 0 0.287967 10.639846 0.103559 30 6 0 -0.828560 10.956997 0.870740 31 6 0 -0.919291 10.467353 2.162870 32 1 0 4.076016 11.811307 5.887870 33 1 0 0.771428 12.538891 3.458864 34 1 0 0.972239 7.973967 5.304235 35 1 0 -2.195430 8.928864 4.119162 36 1 0 -2.751102 7.052127 8.938948 37 1 0 -1.057176 6.791593 10.479496 38 1 0 0.584273 5.765014 12.003814 39 1 0 3.171288 4.937005 8.667239 40 1 0 1.505716 5.947157 7.133801 41 1 0 1.965937 8.735289 2.374553 42 1 0 0.401510 11.001115 -0.911387 43 1 0 -1.627579 11.577899 0.483162 44 1 0 -0.935363 11.038213 4.904208 45 1 0 -0.170925 10.053458 6.171986 46 1 0 -0.416212 6.479065 3.655975 47 1 0 -2.191986 6.465912 3.611667 48 1 0 -1.283480 7.386425 2.399217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828955 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660088 4.226031 4.800651 0.000000 5 N 5.455359 3.836746 5.507661 2.828440 0.000000 6 N 5.988596 5.139838 6.075751 3.061488 1.348130 7 N 7.641810 5.251817 5.409869 4.442718 2.188846 8 N 2.555487 5.214212 7.457858 2.798745 4.385218 9 N 9.343754 12.639375 13.276721 9.055625 10.181604 10 C 7.261182 5.785347 5.975659 4.018122 2.082180 11 C 6.583512 3.947930 5.079778 3.768507 1.345083 12 C 4.072257 2.987615 5.803452 2.416283 1.449926 13 C 4.022089 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840188 15 C 3.723413 3.830975 5.624211 2.928524 5.027618 16 C 1.734033 4.174017 7.184705 2.957537 4.272600 17 C 1.716917 6.253459 9.556126 5.014123 5.939988 18 C 2.539502 6.282680 8.831304 4.117091 5.356484 19 C 8.188612 11.525899 12.373237 8.026631 9.186760 20 C 3.984472 7.575617 9.554481 4.799632 6.069659 21 C 4.696574 8.646035 10.900383 6.117834 7.060245 22 C 6.071607 9.877946 11.714468 7.006408 7.971098 23 C 6.755282 10.156921 11.315932 6.806656 8.012616 24 C 6.293544 9.271058 10.028344 5.655541 7.157072 25 C 4.977580 7.949307 9.074452 4.518057 6.133311 26 C 5.240969 2.369173 3.620518 2.355908 2.961311 27 C 6.417429 3.620924 2.346378 2.650796 3.586510 28 C 7.575821 4.072120 1.344007 4.036458 4.583984 29 C 7.802177 3.615401 2.349706 4.947211 5.053265 30 C 6.869415 2.344325 3.607781 4.795260 4.628407 31 C 5.549524 1.353413 4.062899 3.679245 3.617666 32 H 8.066907 6.859452 6.597280 4.739740 3.123490 33 H 6.730722 3.327922 4.891029 4.257207 2.134192 34 H 4.164129 4.768044 5.749231 0.974568 3.211328 35 H 2.834642 2.249577 6.202397 3.358529 4.122315 36 H 2.452738 7.156638 10.634053 6.077811 6.865274 37 H 4.417632 8.637871 11.406672 6.613506 7.306724 38 H 6.770947 10.732691 12.756615 8.026914 8.819943 39 H 7.120635 9.728803 9.891863 5.845339 7.487067 40 H 4.918631 7.345910 8.076840 3.669588 5.634443 41 H 6.582321 4.511638 2.585811 2.263552 3.718127 42 H 8.834637 4.505934 2.589362 5.990215 6.015626 43 H 7.292484 2.556686 4.508712 5.761354 5.358231 44 H 4.094063 2.295703 6.139561 3.359636 2.079055 45 H 3.531410 3.836877 6.740418 2.705418 2.048341 46 H 4.207468 4.672269 5.544069 2.582969 5.136754 47 H 3.481196 4.401041 6.593433 3.918878 5.940889 48 H 4.619398 3.527794 4.881478 3.307979 5.218764 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482062 6.443330 0.000000 9 N 9.226605 11.342703 7.628482 0.000000 10 C 1.319579 1.359508 5.770107 10.036179 0.000000 11 C 2.201611 1.320761 5.661927 11.376829 2.088952 12 C 2.435769 3.602660 3.348451 10.005685 3.475211 13 C 3.281142 4.363899 2.969612 10.015955 4.256211 14 C 4.615674 5.856864 2.477355 10.048673 5.712437 15 C 5.708997 6.853440 3.164240 10.350435 6.722955 16 C 4.749000 6.427863 1.301753 8.885607 6.008117 17 C 6.099318 8.074746 2.308079 7.753206 7.416379 18 C 5.304602 7.403414 1.381216 6.859984 6.612600 19 C 8.300345 10.467779 6.487943 1.157947 9.191664 20 C 5.693789 7.918926 2.466475 5.385840 6.928472 21 C 6.611576 8.855810 3.731818 4.830907 7.810717 22 C 7.333194 9.587426 4.877090 3.508290 8.431453 23 C 7.243586 9.466365 5.082413 2.596086 8.249644 24 C 6.415812 8.595033 4.250705 3.508462 7.416962 25 C 5.584964 7.778791 2.869284 4.832008 6.711721 26 C 3.966900 4.255791 4.433909 11.371269 4.564703 27 C 4.309459 4.309955 5.216094 11.583679 4.638596 28 C 5.373058 4.838842 6.564551 12.912237 5.451640 29 C 6.065424 5.296603 7.223296 13.976322 6.130137 30 C 5.827488 5.248707 6.683728 13.808642 6.073705 31 C 4.845514 4.745998 5.348104 12.568461 5.338831 32 H 2.099663 2.152073 6.403153 9.774064 1.080750 33 H 3.229925 2.150880 6.134309 12.304575 3.150092 34 H 3.217496 4.979434 1.976958 8.180747 4.341015 35 H 5.108578 6.100740 3.321218 10.943529 6.142663 36 H 6.975695 8.973565 3.350934 7.706436 8.281759 37 H 6.982048 9.175363 4.069063 5.637124 8.205682 38 H 8.167540 10.404999 5.836399 3.487778 9.238104 39 H 6.667116 8.741488 4.893221 3.488135 7.547639 40 H 5.161503 7.248461 2.520727 5.647753 6.258778 41 H 4.109495 4.393239 4.984457 10.807243 4.448881 42 H 7.001854 6.003204 8.298366 14.986520 6.937818 43 H 6.624290 5.926042 7.431451 14.701298 6.846836 44 H 3.264474 3.970738 4.034941 10.905960 4.128856 45 H 2.522225 4.196797 2.734163 9.136979 3.756745 46 H 5.583960 6.872664 2.968153 9.612567 6.585672 47 H 6.624213 7.853817 3.464347 10.531144 7.700266 48 H 6.029495 6.830851 4.169261 11.308429 6.893015 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550131 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827467 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956882 2.518745 1.506673 2.483358 17 C 7.216390 4.762546 4.810461 3.914174 4.677890 18 C 6.681678 4.355886 4.268420 3.669689 4.344133 19 C 10.416591 8.933510 8.936505 8.922325 9.254547 20 C 7.409496 5.334399 5.286929 4.936467 5.475232 21 C 8.398724 6.367481 6.524073 6.143316 6.765014 22 C 9.285900 7.447362 7.593890 7.342766 7.879338 23 C 9.287184 7.636982 7.628058 7.536796 7.918083 24 C 8.404535 6.804718 6.607443 6.599826 6.859172 25 C 7.419838 5.607556 5.350475 5.236926 5.548550 26 C 3.205169 2.506618 1.523976 2.531176 3.006353 27 C 3.594043 3.568981 2.537009 3.623709 3.675209 28 C 4.222011 4.698988 3.806990 4.768801 4.683462 29 C 4.521133 5.054614 4.348157 5.121300 5.137047 30 C 4.213011 4.367995 3.843130 4.414477 4.679497 31 C 3.557301 3.090509 2.553811 3.112281 3.643266 32 H 3.132580 4.461150 5.181543 6.619168 7.568813 33 H 1.081515 2.856638 3.538432 4.810238 5.840276 34 H 4.351797 2.646194 1.931004 2.508569 3.070567 35 H 4.876038 2.762125 2.165293 1.092967 2.159861 36 H 8.138732 5.719036 5.868399 4.950105 5.679100 37 H 8.633979 6.514836 6.807222 6.304230 7.042330 38 H 10.124801 8.307089 8.554012 8.274188 8.860383 39 H 8.659595 7.269138 6.956535 7.080024 7.201814 40 H 6.866508 5.127056 4.638536 4.612620 4.771447 41 H 3.908479 3.821085 2.739791 3.875012 3.818863 42 H 5.344769 6.099649 5.431097 6.173064 6.106076 43 H 4.865563 5.044487 4.688205 5.085152 5.396683 44 H 2.735435 1.091195 2.189015 2.810154 4.234038 45 H 3.311901 1.091434 2.178565 2.765689 4.189235 46 H 6.002346 4.198433 2.770033 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239753 2.812238 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715942 3.024191 2.501918 3.721187 1.401069 22 C 5.973101 4.402233 3.774157 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939434 3.765124 2.454939 2.421185 25 C 4.155738 3.758951 2.487257 3.722055 1.400474 26 C 3.861005 6.236265 5.758573 10.318902 6.777137 27 C 4.886594 7.252285 6.584913 10.595245 7.417061 28 C 6.136643 8.537553 7.934976 11.942418 8.798402 29 C 6.574808 8.974377 8.560386 12.966978 9.573348 30 C 5.854584 8.179602 7.946960 12.749737 9.092332 31 C 4.506722 6.814245 6.585728 11.490152 7.752053 32 H 6.804139 8.042621 7.147508 9.022825 7.256861 33 H 5.687869 7.593093 7.199482 11.312868 8.078840 34 H 2.488028 4.243598 3.227801 7.126635 3.828780 35 H 2.120851 4.259245 4.328790 9.803535 5.703658 36 H 3.488675 1.079887 2.209992 6.601591 2.936685 37 H 4.818150 2.734773 2.724681 4.588538 2.160856 38 H 6.861844 5.068292 4.649363 2.673666 3.405601 39 H 6.185301 5.879684 4.636447 2.673585 3.405832 40 H 3.776379 4.027550 2.685850 4.597475 2.150748 41 H 4.924708 7.180030 6.336572 9.862501 6.983309 42 H 7.639926 10.041116 9.638480 13.991991 10.646733 43 H 6.488476 8.720486 8.631212 13.624327 9.850674 44 H 3.342569 5.069302 4.941306 9.816923 6.063103 45 H 2.572013 3.923585 3.506245 8.053293 4.429948 46 H 2.756919 4.791070 4.173848 8.553408 5.068248 47 H 2.695007 4.494706 4.395682 9.426637 5.580999 48 H 3.437686 5.711735 5.399021 10.228909 6.520753 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386966 0.000000 26 C 8.038056 9.086344 9.047947 7.954681 6.739792 27 C 8.738547 9.656459 9.421632 8.214819 7.122564 28 C 10.120463 11.042325 10.789779 9.564592 8.492849 29 C 10.854592 11.875536 11.751694 10.584777 9.432884 30 C 10.305547 11.423912 11.461384 10.390614 9.153033 31 C 8.942659 10.082199 10.175395 9.153620 7.886712 32 H 8.057357 8.513223 8.222608 7.434650 6.917353 33 H 9.090653 10.065572 10.130598 9.236204 8.169346 34 H 5.154223 6.040926 5.872241 4.756045 3.572878 35 H 6.798318 8.069832 8.394564 7.545689 6.169633 36 H 2.924799 4.245390 5.261257 5.280193 4.283860 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145279 1.083807 41 H 8.326014 9.129253 8.760768 7.498889 6.507902 42 H 11.933872 12.945207 12.795221 11.608920 10.477270 43 H 11.013751 12.184175 12.307324 11.285656 10.016047 44 H 7.009852 8.170662 8.489927 7.732986 6.498064 45 H 5.365390 6.456660 6.741988 6.029473 4.847003 46 H 6.425027 7.410672 7.279924 6.124902 4.893538 47 H 6.780302 7.933970 8.075669 7.110584 5.798346 48 H 7.825461 8.926270 8.915594 7.805035 6.523246 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381536 2.718915 2.393321 1.384769 32 H 5.532178 5.462019 6.242887 7.012837 7.067977 33 H 3.045908 3.541836 3.909851 3.885637 3.429393 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022334 4.969870 5.021930 4.066190 36 H 7.287326 8.326284 9.605119 10.008584 9.167342 37 H 8.326637 9.165945 10.529960 11.148028 10.475259 38 H 10.060342 10.675476 12.061593 12.863431 12.365199 39 H 8.191107 8.268980 9.570567 10.685156 10.631298 40 H 5.930192 6.197148 7.547878 8.539822 8.353041 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918366 4.970057 4.035699 45 H 3.457270 4.471158 5.688351 6.113938 5.417756 46 H 3.347292 3.693901 4.799840 5.516124 5.289560 47 H 4.007517 4.730842 5.656445 5.989884 5.435206 48 H 2.667807 3.178178 3.938527 4.280682 3.910522 31 32 33 34 35 31 C 0.000000 32 H 6.374553 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969833 4.927905 0.000000 35 H 2.796884 7.125155 4.719167 3.514307 0.000000 36 H 7.806057 8.863882 8.517283 5.284335 5.202043 37 H 9.093761 8.522337 9.255512 5.683296 6.805689 38 H 11.009854 9.281957 10.905807 7.065009 8.938928 39 H 9.467017 7.469904 9.522351 5.036740 8.088362 40 H 7.143038 6.522810 7.582566 2.782062 5.628242 41 H 3.371854 5.124229 4.131582 3.185920 4.516426 42 H 3.388285 7.770991 4.647654 6.937097 6.028660 43 H 2.134573 7.861065 3.941261 6.556686 4.534351 44 H 2.800191 5.165190 2.693361 3.631607 2.579422 45 H 4.099313 4.605134 3.798215 2.526676 3.094740 46 H 4.288227 7.320811 6.178255 2.622840 3.062951 47 H 4.441880 8.546473 6.759160 3.892472 2.514696 48 H 3.111369 7.776534 5.647425 3.724595 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304464 0.000000 38 H 4.709012 2.464095 0.000000 39 H 6.294622 4.960209 4.302439 0.000000 40 H 4.753947 4.298274 4.959764 2.479106 0.000000 41 H 8.256801 8.866074 10.171244 7.448338 5.534973 42 H 11.070798 12.231110 13.937453 11.670270 9.564875 43 H 9.656357 11.097783 13.092263 11.580575 9.260335 44 H 5.955242 7.009454 8.973312 8.261339 6.070322 45 H 4.829221 5.475385 7.278138 6.601118 4.538493 46 H 5.804301 6.860681 8.437847 6.353021 4.008991 47 H 5.388523 6.968568 8.867187 7.527355 5.132985 48 H 6.710719 8.105303 9.917951 8.070484 5.680440 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552389 7.169373 6.066999 1.778024 0.000000 46 H 3.522389 6.479075 6.126358 4.755358 4.377985 47 H 4.895799 6.910305 6.019844 4.914845 4.848753 48 H 3.518345 5.183173 4.621486 4.442040 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866383741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000037 0.000015 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000018 -0.000002937 -0.000001226 2 9 -0.000000931 -0.000001333 -0.000000268 3 9 0.000001011 0.000002812 0.000000836 4 8 0.000000514 0.000000778 0.000000292 5 7 -0.000001839 0.000000703 0.000000907 6 7 -0.000002138 0.000001250 0.000000831 7 7 -0.000002716 0.000002187 0.000001756 8 7 0.000000546 -0.000000824 -0.000000459 9 7 0.000001223 0.000001383 0.000000109 10 6 -0.000002605 0.000002308 0.000001589 11 6 -0.000002666 0.000001061 0.000001370 12 6 -0.000001305 -0.000000311 0.000000269 13 6 -0.000000299 0.000000214 0.000000068 14 6 0.000000597 -0.000001026 -0.000000592 15 6 0.000001809 -0.000000845 -0.000000775 16 6 0.000000511 -0.000001691 -0.000000563 17 6 0.000000085 -0.000002669 -0.000001096 18 6 0.000000565 -0.000001398 -0.000000979 19 6 0.000001475 0.000000560 0.000000323 20 6 0.000000606 -0.000000919 -0.000000412 21 6 0.000000160 -0.000001408 -0.000000731 22 6 0.000000179 -0.000000716 -0.000000410 23 6 0.000000912 0.000000284 -0.000000288 24 6 0.000001372 0.000000771 -0.000000289 25 6 0.000001163 0.000000209 -0.000000287 26 6 0.000000010 0.000000341 0.000000158 27 6 0.000000604 0.000001369 0.000000294 28 6 0.000000391 0.000001780 0.000000751 29 6 0.000000126 0.000001158 0.000000406 30 6 -0.000000354 0.000000088 0.000000079 31 6 -0.000000678 -0.000000236 0.000000080 32 1 -0.000002750 0.000002889 0.000001904 33 1 -0.000002581 0.000000845 0.000000959 34 1 0.000000499 0.000000527 0.000000120 35 1 0.000000077 -0.000001728 -0.000000770 36 1 0.000000067 -0.000003235 -0.000001325 37 1 -0.000000223 -0.000002226 -0.000000836 38 1 0.000000087 -0.000001242 -0.000000457 39 1 0.000001871 0.000001578 0.000000160 40 1 0.000001509 0.000000575 -0.000000149 41 1 0.000000804 0.000001973 0.000000570 42 1 0.000000093 0.000001453 0.000000588 43 1 -0.000000822 -0.000000460 0.000000046 44 1 -0.000001883 -0.000000904 0.000000104 45 1 -0.000001441 -0.000000538 0.000000150 46 1 0.000002221 -0.000000210 -0.000000701 47 1 0.000002237 -0.000001625 -0.000001281 48 1 0.000001925 -0.000000615 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003235 RMS 0.000001232 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 0.000000090 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 38 DE= -1.18D-11 DEPred=-2.90D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00119 0.00255 0.00279 0.00329 0.00539 Eigenvalues --- 0.00728 0.00959 0.01077 0.01372 0.01647 Eigenvalues --- 0.01721 0.01800 0.01900 0.02094 0.02101 Eigenvalues --- 0.02147 0.02157 0.02174 0.02196 0.02201 Eigenvalues --- 0.02211 0.02217 0.02227 0.02233 0.02241 Eigenvalues --- 0.02262 0.02265 0.02278 0.02305 0.02387 Eigenvalues --- 0.02495 0.02625 0.02784 0.03583 0.04508 Eigenvalues --- 0.04641 0.04966 0.05169 0.05476 0.05574 Eigenvalues --- 0.05662 0.05898 0.06720 0.06966 0.07675 Eigenvalues --- 0.07754 0.08501 0.08792 0.09407 0.12828 Eigenvalues --- 0.14403 0.15618 0.15778 0.15948 0.15987 Eigenvalues --- 0.15994 0.15997 0.16002 0.16003 0.16013 Eigenvalues --- 0.16021 0.16065 0.16378 0.17656 0.18044 Eigenvalues --- 0.18915 0.20186 0.20727 0.22009 0.22279 Eigenvalues --- 0.22894 0.22933 0.23178 0.23555 0.24159 Eigenvalues --- 0.24289 0.24636 0.24878 0.24890 0.25079 Eigenvalues --- 0.25099 0.25256 0.25793 0.25964 0.26517 Eigenvalues --- 0.28000 0.29258 0.30455 0.30615 0.31175 Eigenvalues --- 0.33116 0.33369 0.34287 0.34548 0.34596 Eigenvalues --- 0.34662 0.34739 0.34985 0.35403 0.35490 Eigenvalues --- 0.35495 0.35537 0.35551 0.35584 0.35617 Eigenvalues --- 0.35727 0.35803 0.36127 0.36153 0.38260 Eigenvalues --- 0.39044 0.39681 0.40128 0.41880 0.42529 Eigenvalues --- 0.43023 0.43652 0.45770 0.45918 0.46446 Eigenvalues --- 0.46609 0.46998 0.47105 0.47500 0.47633 Eigenvalues --- 0.48088 0.49313 0.50131 0.51185 0.52817 Eigenvalues --- 0.53397 0.53637 0.54219 0.56183 0.60171 Eigenvalues --- 0.65089 0.67657 1.30167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.97376959D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45999 0.54001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 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-0.00000 -3.13383 D99 3.13784 0.00000 0.00000 -0.00000 0.00000 3.13784 D100 0.00420 -0.00000 0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 -0.00000 0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.890249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962981 7.948269 6.665629 2 9 0 -2.010520 10.803509 2.889483 3 9 0 2.351568 9.527646 -0.056481 4 8 0 1.106999 8.410714 4.443493 5 7 0 1.133774 11.171671 5.057074 6 7 0 2.183366 10.902661 5.859225 7 7 0 2.699777 12.557985 4.411462 8 7 0 -0.483236 7.355963 6.490837 9 7 0 3.712858 4.223834 12.038477 10 6 0 3.095171 11.758107 5.437192 11 6 0 1.460192 12.154665 4.198924 12 6 0 -0.086806 10.393286 5.138233 13 6 0 -0.044897 9.172969 4.183259 14 6 0 -1.330337 8.308390 4.366551 15 6 0 -1.303955 7.079815 3.447378 16 6 0 -1.463460 7.861264 5.799178 17 6 0 -2.194631 7.256375 8.036294 18 6 0 -0.876049 7.013167 7.769878 19 6 0 2.938091 4.697255 11.319832 20 6 0 0.107401 6.424093 8.696799 21 6 0 -0.143064 6.371270 10.074285 22 6 0 0.779549 5.802824 10.938210 23 6 0 1.975708 5.284920 10.427244 24 6 0 2.242352 5.339708 9.054898 25 6 0 1.310086 5.907245 8.199060 26 6 0 0.061689 9.664239 2.744581 27 6 0 1.175928 9.352362 1.966546 28 6 0 1.266809 9.841263 0.672421 29 6 0 0.287964 10.639870 0.103569 30 6 0 -0.828559 10.957021 0.870755 31 6 0 -0.919289 10.467365 2.162881 32 1 0 4.076037 11.811264 5.887855 33 1 0 0.771424 12.538899 3.458899 34 1 0 0.972239 7.973951 5.304225 35 1 0 -2.195431 8.928862 4.119159 36 1 0 -2.751115 7.052079 8.938926 37 1 0 -1.057172 6.791624 10.479489 38 1 0 0.584284 5.765073 12.003820 39 1 0 3.171285 4.937004 8.667249 40 1 0 1.505706 5.947128 7.133800 41 1 0 1.965930 8.735283 2.374540 42 1 0 0.401507 11.001149 -0.911374 43 1 0 -1.627575 11.577931 0.483185 44 1 0 -0.935353 11.038199 4.904225 45 1 0 -0.170911 10.053431 6.171991 46 1 0 -0.416227 6.479058 3.655955 47 1 0 -2.192001 6.465917 3.611644 48 1 0 -1.283486 7.386433 2.399203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828960 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660094 4.226031 4.800651 0.000000 5 N 5.455380 3.836741 5.507657 2.828442 0.000000 6 N 5.988623 5.139832 6.075733 3.061481 1.348130 7 N 7.641831 5.251810 5.409872 4.442728 2.188846 8 N 2.555487 5.214204 7.457861 2.798743 4.385206 9 N 9.343754 12.639354 13.276729 9.055620 10.181557 10 C 7.261207 5.785340 5.975646 4.018123 2.082180 11 C 6.583530 3.947923 5.079788 3.768518 1.345083 12 C 4.072275 2.987614 5.803452 2.416283 1.449926 13 C 4.022097 2.862899 4.883056 1.405567 2.479442 14 C 2.842705 2.978253 5.882705 2.440696 3.840188 15 C 3.723401 3.830976 5.624211 2.928521 5.027618 16 C 1.734033 4.174015 7.184706 2.957538 4.272603 17 C 1.716917 6.253457 9.556129 5.014128 5.939998 18 C 2.539502 6.282672 8.831308 4.117093 5.356477 19 C 8.188612 11.525879 12.373245 8.026626 9.186717 20 C 3.984472 7.575605 9.554487 4.799632 6.069640 21 C 4.696574 8.646012 10.900382 6.117827 7.060211 22 C 6.071607 9.877921 11.714468 7.006401 7.971056 23 C 6.755282 10.156903 11.315939 6.806652 8.012578 24 C 6.293544 9.271050 10.028358 5.655542 7.157048 25 C 4.977579 7.949304 9.074466 4.518062 6.133298 26 C 5.240973 2.369173 3.620518 2.355908 2.961308 27 C 6.417432 3.620924 2.346378 2.650796 3.586507 28 C 7.575822 4.072120 1.344007 4.036458 4.583979 29 C 7.802179 3.615401 2.349706 4.947211 5.053259 30 C 6.869418 2.344325 3.607781 4.795260 4.628401 31 C 5.549527 1.353413 4.062899 3.679245 3.617661 32 H 8.066935 6.859444 6.597260 4.739738 3.123489 33 H 6.730734 3.327916 4.891053 4.257224 2.134192 34 H 4.164137 4.768042 5.749233 0.974568 3.211323 35 H 2.834643 2.249577 6.202395 3.358529 4.122316 36 H 2.452738 7.156638 10.634056 6.077816 6.865288 37 H 4.417632 8.637840 11.406664 6.613496 7.306684 38 H 6.770947 10.732659 12.756610 8.026904 8.819893 39 H 7.120634 9.728801 9.891885 5.845345 7.487048 40 H 4.918630 7.345917 8.076863 3.669601 5.634445 41 H 6.582324 4.511638 2.585811 2.263553 3.718126 42 H 8.834638 4.505935 2.589361 5.990215 6.015619 43 H 7.292486 2.556686 4.508712 5.761354 5.358223 44 H 4.094079 2.295702 6.139562 3.359636 2.079054 45 H 3.531436 3.836878 6.740416 2.705416 2.048341 46 H 4.207454 4.672272 5.544074 2.582968 5.136755 47 H 3.481178 4.401040 6.593431 3.918878 5.940890 48 H 4.619389 3.527798 4.881474 3.307974 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482050 6.443323 0.000000 9 N 9.226551 11.342652 7.628482 0.000000 10 C 1.319579 1.359508 5.770099 10.036124 0.000000 11 C 2.201611 1.320761 5.661919 11.376782 2.088952 12 C 2.435769 3.602661 3.348436 10.005646 3.475211 13 C 3.281136 4.363903 2.969607 10.015943 4.256209 14 C 4.615672 5.856867 2.477356 10.048675 5.712438 15 C 5.708991 6.853443 3.164251 10.350460 6.722953 16 C 4.749004 6.427868 1.301753 8.885608 6.008122 17 C 6.099335 8.074757 2.308079 7.753206 7.416396 18 C 5.304600 7.403411 1.381215 6.859984 6.612599 19 C 8.300296 10.467734 6.487943 1.157947 9.191614 20 C 5.693771 7.918911 2.466475 5.385840 6.928457 21 C 6.611545 8.855775 3.731814 4.830907 7.810686 22 C 7.333152 9.587382 4.877088 3.508290 8.431411 23 C 7.243544 9.466328 5.082413 2.596087 8.249604 24 C 6.415782 8.595013 4.250708 3.508462 7.416937 25 C 5.584947 7.778784 2.869288 4.832009 6.711709 26 C 3.966889 4.255792 4.433906 11.371260 4.564696 27 C 4.309444 4.309960 5.216095 11.583678 4.638587 28 C 5.373041 4.838843 6.564552 12.912238 5.451627 29 C 6.065409 5.296598 7.223295 13.976318 6.130122 30 C 5.827476 5.248700 6.683725 13.808630 6.073692 31 C 4.845504 4.745993 5.348099 12.568447 5.338822 32 H 2.099663 2.152073 6.403145 9.774004 1.080750 33 H 3.229925 2.150881 6.134301 12.304532 3.150092 34 H 3.217484 4.979436 1.976958 8.180741 4.341010 35 H 5.108579 6.100741 3.321217 10.943526 6.142663 36 H 6.975718 8.973581 3.350934 7.706435 8.281781 37 H 6.982016 9.175322 4.069057 5.637124 8.205648 38 H 8.167492 10.404944 5.836395 3.487778 9.238053 39 H 6.667088 8.741475 4.893226 3.488136 7.547617 40 H 5.161499 7.248473 2.520735 5.647754 6.258782 41 H 4.109481 4.393249 4.984460 10.807248 4.448875 42 H 7.001838 6.003197 8.298366 14.986517 6.937802 43 H 6.624278 5.926031 7.431447 14.701283 6.846822 44 H 3.264476 3.970735 4.034924 10.905916 4.128856 45 H 2.522228 4.196796 2.734145 9.136932 3.756746 46 H 5.583954 6.872672 2.968166 9.612598 6.585673 47 H 6.624210 7.853820 3.464363 10.531183 7.700265 48 H 6.029484 6.830851 4.169269 11.308452 6.893007 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550131 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827473 3.914018 2.551087 1.534592 0.000000 16 C 5.435241 2.956883 2.518746 1.506673 2.483358 17 C 7.216397 4.762551 4.810464 3.914174 4.677887 18 C 6.681672 4.355877 4.268418 3.669689 4.344140 19 C 10.416549 8.933473 8.936493 8.922326 9.254571 20 C 7.409479 5.334379 5.286923 4.936468 5.475246 21 C 8.398688 6.367448 6.524059 6.143313 6.765028 22 C 9.285856 7.447324 7.593875 7.342764 7.879356 23 C 9.287148 7.636949 7.628048 7.536797 7.918104 24 C 8.404516 6.804696 6.607440 6.599832 6.859194 25 C 7.419830 5.607542 5.350475 5.236932 5.548569 26 C 3.205175 2.506617 1.523976 2.531175 3.006353 27 C 3.594053 3.568980 2.537009 3.623709 3.675209 28 C 4.222019 4.698987 3.806990 4.768801 4.683462 29 C 4.521134 5.054612 4.348157 5.121300 5.137048 30 C 4.213008 4.367993 3.843130 4.414477 4.679499 31 C 3.557300 3.090507 2.553811 3.112280 3.643267 32 H 3.132580 4.461150 5.181539 6.619167 7.568809 33 H 1.081515 2.856638 3.538441 4.810243 5.840286 34 H 4.351800 2.646188 1.931004 2.508573 3.070573 35 H 4.876038 2.762128 2.165293 1.092967 2.159860 36 H 8.138741 5.719044 5.868403 4.950105 5.679097 37 H 8.633935 6.514798 6.807203 6.304222 7.042340 38 H 10.124747 8.307045 8.553993 8.274184 8.860400 39 H 8.659584 7.269121 6.956536 7.080032 7.201838 40 H 6.866519 5.127055 4.638546 4.612631 4.771465 41 H 3.908493 3.821086 2.739792 3.875012 3.818862 42 H 5.344769 6.099647 5.431096 6.173064 6.106078 43 H 4.865557 5.044485 4.688204 5.085152 5.396686 44 H 2.735431 1.091195 2.189015 2.810153 4.234038 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002356 4.198434 2.770034 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239751 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402234 3.774156 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539946 4.939431 3.765124 2.454939 2.421185 25 C 4.155741 3.758948 2.487257 3.722056 1.400473 26 C 3.861005 6.236267 5.758572 10.318894 6.777133 27 C 4.886595 7.252288 6.584915 10.595245 7.417062 28 C 6.136644 8.537555 7.934977 11.942419 8.798404 29 C 6.574808 8.974378 8.560386 12.966974 9.573347 30 C 5.854584 8.179601 7.946957 12.749727 9.092327 31 C 4.506721 6.814245 6.585724 11.490140 7.752046 32 H 6.804145 8.042642 7.147510 9.022773 7.256848 33 H 5.687871 7.593095 7.199474 11.312829 8.078822 34 H 2.488032 4.243605 3.227804 7.126629 3.828780 35 H 2.120851 4.259244 4.328788 9.803533 5.703656 36 H 3.488675 1.079887 2.209991 6.601590 2.936683 37 H 4.818145 2.734778 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673665 3.405601 39 H 6.185305 5.879681 4.636447 2.673585 3.405832 40 H 3.776385 4.027545 2.685850 4.597476 2.150748 41 H 4.924710 7.180034 6.336576 9.862506 6.983314 42 H 7.639927 10.041117 9.638479 13.991989 10.646733 43 H 6.488476 8.720484 8.631208 13.624314 9.850666 44 H 3.342566 5.069303 4.941292 9.816882 6.063079 45 H 2.572016 3.923594 3.506233 8.053248 4.429922 46 H 2.756918 4.791066 4.173855 8.553437 5.068265 47 H 2.695009 4.494704 4.395694 9.426674 5.581021 48 H 3.437686 5.711734 5.399026 10.228931 6.520765 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038043 9.086330 9.047940 7.954682 6.739796 27 C 8.738541 9.656453 9.421632 8.214827 7.122574 28 C 10.120457 11.042319 10.789781 9.564601 8.492859 29 C 10.854581 11.875525 11.751691 10.584784 9.432892 30 C 10.305531 11.423895 11.461375 10.390615 9.153037 31 C 8.942641 10.082181 10.175384 9.153618 7.886714 32 H 8.057329 8.513182 8.222566 7.434622 6.917340 33 H 9.090615 10.065528 10.130565 9.236189 8.169340 34 H 5.154218 6.040919 5.872236 4.756045 3.572881 35 H 6.798310 8.069825 8.394561 7.545692 6.169637 36 H 2.924803 4.245393 5.261254 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326013 9.129252 8.760772 7.498901 6.507915 42 H 11.933862 12.945197 12.795219 11.608928 10.477279 43 H 11.013732 12.184155 12.307312 11.285655 10.016050 44 H 7.009813 8.170619 8.489890 7.732962 6.498048 45 H 5.365351 6.456615 6.741947 6.029443 4.846981 46 H 6.425045 7.410695 7.279950 6.124928 4.893560 47 H 6.780327 7.934001 8.075702 7.110615 5.798372 48 H 7.825472 8.926285 8.915613 7.805056 6.523263 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532168 5.462005 6.242869 7.012819 7.067962 33 H 3.045923 3.541859 3.909873 3.885651 3.429399 34 H 3.199681 3.616851 5.002723 5.884062 5.638903 35 H 2.743143 4.022333 4.969868 5.021929 4.066189 36 H 7.287329 8.326287 9.605122 10.008585 9.167342 37 H 8.326618 9.165932 10.529946 11.148009 10.475235 38 H 10.060324 10.675465 12.061582 12.863415 12.365176 39 H 8.191114 8.268994 9.570583 10.685169 10.631306 40 H 5.930206 6.197167 7.547898 8.539840 8.353056 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918367 4.970057 4.035699 45 H 3.457269 4.471157 5.688349 6.113936 5.417755 46 H 3.347296 3.693905 4.799845 5.516130 5.289566 47 H 4.007515 4.730841 5.656444 5.989883 5.435205 48 H 2.667805 3.178173 3.938524 4.280682 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374542 0.000000 33 H 2.971436 4.165303 0.000000 34 H 4.434302 4.969825 4.927911 0.000000 35 H 2.796882 7.125156 4.719167 3.514310 0.000000 36 H 7.806058 8.863909 8.517286 5.284341 5.202043 37 H 9.093737 8.522307 9.255464 5.683288 6.805676 38 H 11.009830 9.281907 10.905752 7.065000 8.938918 39 H 9.467021 7.469877 9.522345 5.036743 8.088368 40 H 7.143050 6.522812 7.582579 2.782075 5.628252 41 H 3.371854 5.124216 4.131607 3.185922 4.516425 42 H 3.388285 7.770970 4.647666 6.937099 6.028658 43 H 2.134574 7.861049 3.941260 6.556686 4.534350 44 H 2.800192 5.165190 2.693354 3.631601 2.579423 45 H 4.099313 4.605136 3.798212 2.526668 3.094746 46 H 4.288232 7.320808 6.178270 2.622849 3.062951 47 H 4.441879 8.546471 6.759166 3.892481 2.514694 48 H 3.111370 7.776523 5.647435 3.724597 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304478 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753938 4.298274 4.959764 2.479107 0.000000 41 H 8.256806 8.866067 10.171240 7.448354 5.534994 42 H 11.070799 12.231092 13.937437 11.670285 9.564894 43 H 9.656357 11.097756 13.092237 11.580581 9.260349 44 H 5.955246 7.009409 8.973261 8.261320 6.070319 45 H 4.829234 5.475344 7.278089 6.601093 4.538485 46 H 5.804295 6.860694 8.437870 6.353049 4.009012 47 H 5.388519 6.968589 8.867218 7.527387 5.133007 48 H 6.710716 8.105310 9.917966 8.070508 5.680458 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967391 4.507335 0.000000 45 H 4.552388 7.169371 6.066999 1.778024 0.000000 46 H 3.522392 6.479081 6.126364 4.755359 4.377986 47 H 4.895797 6.910304 6.019843 4.914844 4.848756 48 H 3.518339 5.183174 4.621490 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358661 0.0722458 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8871409693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000049 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3502 3424. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000002879 -0.000001166 2 9 -0.000001075 -0.000001276 -0.000000282 3 9 0.000000978 0.000002835 0.000000891 4 8 0.000000413 0.000000844 0.000000275 5 7 -0.000002241 0.000000760 0.000000788 6 7 -0.000001915 0.000001507 0.000001318 7 7 -0.000003029 0.000002036 0.000001703 8 7 0.000000602 -0.000000905 -0.000000645 9 7 0.000001252 0.000001239 0.000000120 10 6 -0.000002439 0.000002188 0.000001514 11 6 -0.000002428 0.000001206 0.000001055 12 6 -0.000001317 -0.000000298 0.000000250 13 6 -0.000000085 -0.000000090 0.000000044 14 6 0.000000586 -0.000001073 -0.000000559 15 6 0.000001734 -0.000000905 -0.000000843 16 6 0.000000344 -0.000001521 -0.000000758 17 6 0.000000139 -0.000002549 -0.000001039 18 6 0.000000422 -0.000001481 -0.000000642 19 6 0.000001191 0.000000831 0.000000054 20 6 0.000000628 -0.000000874 -0.000000583 21 6 0.000000236 -0.000001386 -0.000000580 22 6 0.000000322 -0.000000818 -0.000000474 23 6 0.000000981 0.000000195 -0.000000133 24 6 0.000001314 0.000000784 -0.000000133 25 6 0.000001245 0.000000165 -0.000000269 26 6 0.000000035 0.000000417 0.000000093 27 6 0.000000404 0.000001426 0.000000592 28 6 0.000000541 0.000001796 0.000000505 29 6 0.000000051 0.000001160 0.000000421 30 6 -0.000000487 0.000000045 0.000000221 31 6 -0.000000335 -0.000000319 -0.000000086 32 1 -0.000002779 0.000002912 0.000001973 33 1 -0.000002518 0.000000785 0.000001039 34 1 0.000000517 0.000000576 0.000000023 35 1 0.000000121 -0.000001771 -0.000000704 36 1 0.000000037 -0.000003241 -0.000001327 37 1 -0.000000264 -0.000002206 -0.000000818 38 1 0.000000061 -0.000001240 -0.000000519 39 1 0.000001853 0.000001552 0.000000132 40 1 0.000001535 0.000000575 -0.000000187 41 1 0.000000840 0.000001995 0.000000594 42 1 0.000000100 0.000001434 0.000000563 43 1 -0.000000844 -0.000000489 0.000000020 44 1 -0.000001794 -0.000000907 0.000000129 45 1 -0.000001494 -0.000000559 0.000000191 46 1 0.000002233 -0.000000189 -0.000000700 47 1 0.000002278 -0.000001626 -0.000001285 48 1 0.000001920 -0.000000662 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003241 RMS 0.000001228 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 0.000000051 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 39 DE= -5.68D-11 DEPred=-2.89D-11 R= 1.97D+00 Trust test= 1.97D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00224 0.00278 0.00348 0.00482 Eigenvalues --- 0.00731 0.00990 0.01078 0.01430 0.01649 Eigenvalues --- 0.01752 0.01814 0.01909 0.02089 0.02102 Eigenvalues --- 0.02149 0.02158 0.02181 0.02195 0.02203 Eigenvalues --- 0.02211 0.02213 0.02227 0.02233 0.02245 Eigenvalues --- 0.02263 0.02268 0.02285 0.02306 0.02386 Eigenvalues --- 0.02491 0.02750 0.02796 0.03602 0.04522 Eigenvalues --- 0.04788 0.04934 0.05195 0.05493 0.05570 Eigenvalues --- 0.05663 0.05903 0.06737 0.06991 0.07467 Eigenvalues --- 0.07767 0.08458 0.08781 0.09428 0.12773 Eigenvalues --- 0.14699 0.15608 0.15798 0.15949 0.15982 Eigenvalues --- 0.15994 0.15997 0.16002 0.16003 0.16013 Eigenvalues --- 0.16017 0.16056 0.16427 0.17685 0.17988 Eigenvalues --- 0.18957 0.20058 0.20789 0.22015 0.22257 Eigenvalues --- 0.22766 0.22941 0.22947 0.23596 0.24001 Eigenvalues --- 0.24307 0.24679 0.24869 0.24881 0.24973 Eigenvalues --- 0.25204 0.25266 0.25782 0.25988 0.26477 Eigenvalues --- 0.27907 0.29274 0.30416 0.30572 0.31004 Eigenvalues --- 0.33276 0.33403 0.34286 0.34551 0.34598 Eigenvalues --- 0.34666 0.34702 0.34969 0.35393 0.35491 Eigenvalues --- 0.35494 0.35528 0.35548 0.35589 0.35616 Eigenvalues --- 0.35719 0.35814 0.36111 0.36146 0.37763 Eigenvalues --- 0.39123 0.39323 0.40130 0.41875 0.42546 Eigenvalues --- 0.43144 0.43832 0.45778 0.45877 0.46517 Eigenvalues --- 0.46623 0.46976 0.47116 0.47335 0.47585 Eigenvalues --- 0.48067 0.49274 0.50094 0.50676 0.52413 Eigenvalues --- 0.53319 0.53661 0.54216 0.56186 0.60156 Eigenvalues --- 0.65347 0.68582 1.30213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.02799645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69282 0.30718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 0.00000 2.54184 R9 2.73996 0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 0.00000 -0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 -0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 -0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 -0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 -0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 -0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 0.00000 -0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 -0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 -0.00000 0.00000 0.00000 1.92731 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 -0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 -0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 -0.00000 0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 -0.00000 0.00000 0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 -0.00000 0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -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 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.588889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962977 7.948288 6.665638 2 9 0 -2.010520 10.803507 2.889477 3 9 0 2.351570 9.527636 -0.056479 4 8 0 1.107000 8.410719 4.443498 5 7 0 1.133772 11.171679 5.057071 6 7 0 2.183363 10.902675 5.859224 7 7 0 2.699774 12.557993 4.411456 8 7 0 -0.483237 7.355964 6.490840 9 7 0 3.712854 4.223811 12.038468 10 6 0 3.095167 11.758120 5.437189 11 6 0 1.460190 12.154670 4.198917 12 6 0 -0.086807 10.393292 5.138231 13 6 0 -0.044897 9.172972 4.183261 14 6 0 -1.330336 8.308393 4.366554 15 6 0 -1.303953 7.079814 3.447386 16 6 0 -1.463459 7.861271 5.799183 17 6 0 -2.194628 7.256391 8.036303 18 6 0 -0.876048 7.013173 7.769882 19 6 0 2.938088 4.697237 11.319826 20 6 0 0.107402 6.424093 8.696800 21 6 0 -0.143069 6.371253 10.074285 22 6 0 0.779543 5.802802 10.938207 23 6 0 1.975706 5.284909 10.427241 24 6 0 2.242355 5.339714 9.054896 25 6 0 1.310091 5.907256 8.199061 26 6 0 0.061690 9.664238 2.744581 27 6 0 1.175930 9.352358 1.966547 28 6 0 1.266811 9.841255 0.672421 29 6 0 0.287966 10.639860 0.103565 30 6 0 -0.828558 10.957012 0.870750 31 6 0 -0.919289 10.467361 2.162877 32 1 0 4.076033 11.811281 5.887854 33 1 0 0.771423 12.538900 3.458889 34 1 0 0.972239 7.973956 5.304230 35 1 0 -2.195431 8.928864 4.119161 36 1 0 -2.751111 7.052100 8.938936 37 1 0 -1.057180 6.791598 10.479491 38 1 0 0.584273 5.765037 12.003816 39 1 0 3.171292 4.937018 8.667246 40 1 0 1.505715 5.947152 7.133801 41 1 0 1.965931 8.735281 2.374545 42 1 0 0.401509 11.001135 -0.911379 43 1 0 -1.627574 11.577920 0.483177 44 1 0 -0.935355 11.038204 4.904220 45 1 0 -0.170913 10.053441 6.171990 46 1 0 -0.416223 6.479060 3.655965 47 1 0 -2.191997 6.465916 3.611654 48 1 0 -1.283485 7.386429 2.399209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828959 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660092 4.226032 4.800651 0.000000 5 N 5.455373 3.836742 5.507658 2.828442 0.000000 6 N 5.988616 5.139834 6.075736 3.061483 1.348130 7 N 7.641823 5.251810 5.409876 4.442728 2.188846 8 N 2.555487 5.214207 7.457860 2.798744 4.385212 9 N 9.343755 12.639361 13.276724 9.055620 10.181573 10 C 7.261200 5.785341 5.975650 4.018125 2.082180 11 C 6.583522 3.947924 5.079789 3.768518 1.345083 12 C 4.072268 2.987615 5.803452 2.416283 1.449926 13 C 4.022094 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978255 5.882704 2.440696 3.840188 15 C 3.723406 3.830977 5.624211 2.928522 5.027618 16 C 1.734033 4.174016 7.184706 2.957539 4.272603 17 C 1.716917 6.253458 9.556128 5.014126 5.939995 18 C 2.539502 6.282676 8.831306 4.117092 5.356481 19 C 8.188612 11.525886 12.373240 8.026626 9.186732 20 C 3.984472 7.575609 9.554484 4.799631 6.069649 21 C 4.696573 8.646023 10.900384 6.117831 7.060230 22 C 6.071607 9.877932 11.714468 7.006404 7.971077 23 C 6.755282 10.156909 11.315935 6.806652 8.012592 24 C 6.293544 9.271050 10.028349 5.655537 7.157051 25 C 4.977580 7.949302 9.074457 4.518055 6.133297 26 C 5.240972 2.369173 3.620518 2.355908 2.961308 27 C 6.417431 3.620924 2.346378 2.650796 3.586508 28 C 7.575822 4.072120 1.344007 4.036458 4.583980 29 C 7.802179 3.615401 2.349706 4.947211 5.053260 30 C 6.869417 2.344325 3.607781 4.795260 4.628402 31 C 5.549526 1.353413 4.062899 3.679246 3.617662 32 H 8.066928 6.859446 6.597265 4.739741 3.123490 33 H 6.730728 3.327916 4.891053 4.257223 2.134192 34 H 4.164135 4.768044 5.749232 0.974567 3.211325 35 H 2.834643 2.249578 6.202396 3.358529 4.122316 36 H 2.452738 7.156639 10.634055 6.077814 6.865283 37 H 4.417631 8.637857 11.406671 6.613504 7.306710 38 H 6.770946 10.732675 12.756614 8.026910 8.819920 39 H 7.120635 9.728797 9.891870 5.845336 7.487045 40 H 4.918631 7.345909 8.076848 3.669587 5.634433 41 H 6.582323 4.511638 2.585811 2.263553 3.718127 42 H 8.834638 4.505934 2.589361 5.990215 6.015620 43 H 7.292486 2.556686 4.508712 5.761354 5.358224 44 H 4.094072 2.295703 6.139562 3.359636 2.079054 45 H 3.531427 3.836879 6.740416 2.705416 2.048342 46 H 4.207460 4.672272 5.544072 2.582968 5.136755 47 H 3.481186 4.401042 6.593431 3.918878 5.940890 48 H 4.619393 3.527799 4.881475 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482058 6.443329 0.000000 9 N 9.226571 11.342673 7.628482 0.000000 10 C 1.319579 1.359508 5.770107 10.036147 0.000000 11 C 2.201611 1.320761 5.661925 11.376800 2.088952 12 C 2.435770 3.602661 3.348442 10.005658 3.475211 13 C 3.281138 4.363904 2.969609 10.015946 4.256211 14 C 4.615673 5.856868 2.477355 10.048673 5.712439 15 C 5.708993 6.853445 3.164245 10.350449 6.722955 16 C 4.749006 6.427868 1.301753 8.885607 6.008124 17 C 6.099332 8.074755 2.308079 7.753206 7.416393 18 C 5.304605 7.403415 1.381215 6.859984 6.612604 19 C 8.300315 10.467753 6.487943 1.157946 9.191635 20 C 5.693781 7.918920 2.466475 5.385840 6.928467 21 C 6.611566 8.855797 3.731816 4.830907 7.810709 22 C 7.333176 9.587407 4.877089 3.508291 8.431437 23 C 7.243561 9.466345 5.082413 2.596087 8.249622 24 C 6.415788 8.595017 4.250706 3.508462 7.416942 25 C 5.584948 7.778783 2.869285 4.832009 6.711709 26 C 3.966891 4.255793 4.433907 11.371262 4.564698 27 C 4.309447 4.309962 5.216095 11.583677 4.638590 28 C 5.373044 4.838846 6.564551 12.912235 5.451630 29 C 6.065411 5.296600 7.223296 13.976317 6.130125 30 C 5.827477 5.248701 6.683727 13.808633 6.073694 31 C 4.845506 4.745994 5.348101 12.568451 5.338824 32 H 2.099663 2.152073 6.403153 9.774030 1.080750 33 H 3.229925 2.150880 6.134307 12.304548 3.150092 34 H 3.217489 4.979439 1.976959 8.180741 4.341014 35 H 5.108580 6.100741 3.321217 10.943527 6.142664 36 H 6.975713 8.973576 3.350934 7.706436 8.281776 37 H 6.982043 9.175350 4.069061 5.637124 8.205677 38 H 8.167522 10.404976 5.836397 3.487778 9.238086 39 H 6.667087 8.741472 4.893222 3.488136 7.547615 40 H 5.161488 7.248459 2.520730 5.647754 6.258770 41 H 4.109484 4.393251 4.984458 10.807243 4.448879 42 H 7.001840 6.003199 8.298366 14.986516 6.937805 43 H 6.624280 5.926032 7.431449 14.701287 6.846824 44 H 3.264476 3.970735 4.034930 10.905929 4.128855 45 H 2.522228 4.196797 2.734153 9.136947 3.756747 46 H 5.583956 6.872673 2.968160 9.612585 6.585674 47 H 6.624211 7.853821 3.464356 10.531167 7.700267 48 H 6.029487 6.830853 4.169265 11.308442 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550130 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827473 3.914018 2.551087 1.534592 0.000000 16 C 5.435241 2.956883 2.518746 1.506673 2.483358 17 C 7.216395 4.762549 4.810463 3.914174 4.677888 18 C 6.681676 4.355880 4.268419 3.669689 4.344136 19 C 10.416565 8.933484 8.936496 8.922325 9.254561 20 C 7.409487 5.334385 5.286924 4.936467 5.475239 21 C 8.398708 6.367464 6.524066 6.143314 6.765021 22 C 9.285878 7.447340 7.593882 7.342764 7.879347 23 C 9.287162 7.636960 7.628050 7.536795 7.918095 24 C 8.404519 6.804698 6.607437 6.599828 6.859185 25 C 7.419828 5.607541 5.350471 5.236928 5.548561 26 C 3.205175 2.506618 1.523976 2.531176 3.006354 27 C 3.594054 3.568981 2.537009 3.623709 3.675208 28 C 4.222020 4.698987 3.806990 4.768801 4.683462 29 C 4.521135 5.054613 4.348158 5.121300 5.137049 30 C 4.213009 4.367994 3.843130 4.414478 4.679500 31 C 3.557300 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181541 6.619169 7.568812 33 H 1.081515 2.856638 3.538441 4.810243 5.840286 34 H 4.351802 2.646190 1.931004 2.508572 3.070571 35 H 4.876038 2.762128 2.165293 1.092967 2.159861 36 H 8.138737 5.719041 5.868401 4.950106 5.679098 37 H 8.633962 6.514819 6.807214 6.304226 7.042334 38 H 10.124776 8.307066 8.554003 8.274186 8.860391 39 H 8.659580 7.269118 6.956529 7.080026 7.201829 40 H 6.866505 5.127045 4.638535 4.612624 4.771459 41 H 3.908494 3.821085 2.739791 3.875011 3.818861 42 H 5.344770 6.099648 5.431097 6.173065 6.106078 43 H 4.865557 5.044486 4.688205 5.085153 5.396686 44 H 2.735431 1.091195 2.189015 2.810153 4.234038 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002355 4.198433 2.770034 2.164948 1.092005 47 H 6.785667 4.710260 3.502132 2.169575 1.092006 48 H 5.788162 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227894 0.000000 21 C 4.715940 3.024192 2.501918 3.721187 1.401069 22 C 5.973100 4.402233 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939433 3.765124 2.454940 2.421185 25 C 4.155739 3.758950 2.487257 3.722056 1.400474 26 C 3.861006 6.236266 5.758572 10.318895 6.777134 27 C 4.886595 7.252287 6.584914 10.595243 7.417061 28 C 6.136644 8.537554 7.934976 11.942417 8.798402 29 C 6.574808 8.974378 8.560386 12.966974 9.573347 30 C 5.854585 8.179602 7.946959 12.749729 9.092328 31 C 4.506722 6.814245 6.585726 11.490143 7.752048 32 H 6.804147 8.042639 7.147515 9.022797 7.256859 33 H 5.687872 7.593094 7.199478 11.312844 8.078830 34 H 2.488032 4.243603 3.227803 7.126630 3.828780 35 H 2.120851 4.259245 4.328789 9.803533 5.703656 36 H 3.488675 1.079887 2.209992 6.601591 2.936684 37 H 4.818148 2.734774 2.724680 4.588539 2.160856 38 H 6.861842 5.068292 4.649363 2.673666 3.405601 39 H 6.185302 5.879683 4.636447 2.673586 3.405832 40 H 3.776381 4.027549 2.685850 4.597476 2.150748 41 H 4.924709 7.180032 6.336574 9.862502 6.983311 42 H 7.639927 10.041117 9.638480 13.991988 10.646732 43 H 6.488476 8.720485 8.631210 13.624318 9.850669 44 H 3.342567 5.069301 4.941296 9.816895 6.063087 45 H 2.572017 3.923592 3.506238 8.053262 4.429931 46 H 2.756918 4.791067 4.173851 8.553425 5.068257 47 H 2.695007 4.494705 4.395688 9.426660 5.581012 48 H 3.437686 5.711735 5.399024 10.228922 6.520760 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038050 9.086336 9.047941 7.954678 6.739790 27 C 8.738544 9.656456 9.421630 8.214820 7.122566 28 C 10.120461 11.042322 10.789778 9.564593 8.492851 29 C 10.854587 11.875531 11.751691 10.584777 9.432885 30 C 10.305539 11.423903 11.461377 10.390611 9.153032 31 C 8.942650 10.082189 10.175387 9.153615 7.886710 32 H 8.057353 8.513209 8.222587 7.434629 6.917342 33 H 9.090634 10.065549 10.130578 9.236191 8.169338 34 H 5.154222 6.040922 5.872236 4.756041 3.572875 35 H 6.798314 8.069827 8.394561 7.545689 6.169633 36 H 2.924799 4.245391 5.261256 5.280191 4.283858 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145279 1.083807 41 H 8.326014 9.129253 8.760769 7.498892 6.507906 42 H 11.933867 12.945202 12.795219 11.608921 10.477272 43 H 11.013741 12.184164 12.307315 11.285652 10.016045 44 H 7.009830 8.170636 8.489901 7.732964 6.498047 45 H 5.365370 6.456634 6.741960 6.029447 4.846982 46 H 6.425035 7.410684 7.279938 6.124917 4.893551 47 H 6.780315 7.933986 8.075688 7.110604 5.798363 48 H 7.825466 8.926278 8.915604 7.805047 6.523255 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532170 5.462009 6.242873 7.012822 7.067964 33 H 3.045922 3.541858 3.909872 3.885651 3.429398 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743144 4.022333 4.969868 5.021930 4.066190 36 H 7.287328 8.326286 9.605121 10.008585 9.167343 37 H 8.326630 9.165941 10.529955 11.148021 10.475249 38 H 10.060333 10.675471 12.061589 12.863423 12.365187 39 H 8.191105 8.268982 9.570570 10.685158 10.631297 40 H 5.930194 6.197153 7.547884 8.539827 8.353044 41 H 2.150819 1.082289 2.146898 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918368 4.970058 4.035701 45 H 3.457270 4.471157 5.688350 6.113937 5.417756 46 H 3.347295 3.693904 4.799843 5.516129 5.289565 47 H 4.007517 4.730841 5.656444 5.989885 5.435207 48 H 2.667806 3.178174 3.938525 4.280684 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971435 4.165303 0.000000 34 H 4.434302 4.969831 4.927913 0.000000 35 H 2.796883 7.125157 4.719168 3.514309 0.000000 36 H 7.806058 8.863904 8.517284 5.284339 5.202043 37 H 9.093750 8.522336 9.255491 5.683295 6.805682 38 H 11.009842 9.281942 10.905779 7.065005 8.938923 39 H 9.467014 7.469877 9.522340 5.036736 8.088364 40 H 7.143040 6.522801 7.582566 2.782061 5.628245 41 H 3.371854 5.124221 4.131606 3.185921 4.516425 42 H 3.388285 7.770973 4.647666 6.937098 6.028660 43 H 2.134573 7.861051 3.941260 6.556686 4.534351 44 H 2.800193 5.165190 2.693355 3.631602 2.579423 45 H 4.099314 4.605136 3.798212 2.526670 3.094746 46 H 4.288231 7.320811 6.178269 2.622846 3.062951 47 H 4.441881 8.546474 6.759167 3.892478 2.514694 48 H 3.111371 7.776528 5.647435 3.724597 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304467 0.000000 38 H 4.709013 2.464095 0.000000 39 H 6.294620 4.960210 4.302440 0.000000 40 H 4.753944 4.298274 4.959765 2.479107 0.000000 41 H 8.256804 8.866073 10.171243 7.448341 5.534978 42 H 11.070799 12.231103 13.937445 11.670273 9.564881 43 H 9.656357 11.097770 13.092249 11.580573 9.260338 44 H 5.955243 7.009432 8.973283 8.261318 6.070310 45 H 4.829229 5.475368 7.278112 6.601092 4.538477 46 H 5.804297 6.860686 8.437858 6.353039 4.009005 47 H 5.388521 6.968576 8.867203 7.527377 5.133002 48 H 6.710717 8.105306 9.917959 8.070498 5.680450 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967392 4.507336 0.000000 45 H 4.552388 7.169372 6.067000 1.778024 0.000000 46 H 3.522390 6.479080 6.126363 4.755358 4.377985 47 H 4.895797 6.910305 6.019845 4.914844 4.848756 48 H 3.518340 5.183174 4.621490 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358661 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868549283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000025 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 88. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2951 2747. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000032 -0.000002930 -0.000001233 2 9 -0.000000970 -0.000001329 -0.000000226 3 9 0.000001002 0.000002817 0.000000900 4 8 0.000000367 0.000000873 0.000000167 5 7 -0.000002029 0.000000747 0.000000932 6 7 -0.000002009 0.000001362 0.000001131 7 7 -0.000002885 0.000002145 0.000001568 8 7 0.000000621 -0.000000828 -0.000000470 9 7 0.000001354 0.000001256 0.000000241 10 6 -0.000002659 0.000002168 0.000001641 11 6 -0.000002437 0.000001197 0.000001113 12 6 -0.000001383 -0.000000202 0.000000244 13 6 -0.000000012 -0.000000141 -0.000000001 14 6 0.000000477 -0.000001082 -0.000000605 15 6 0.000001848 -0.000000870 -0.000000894 16 6 0.000000462 -0.000001456 -0.000000777 17 6 0.000000224 -0.000002610 -0.000001143 18 6 0.000000423 -0.000001490 -0.000000678 19 6 0.000000940 0.000000895 -0.000000222 20 6 0.000000613 -0.000000887 -0.000000530 21 6 0.000000228 -0.000001350 -0.000000610 22 6 0.000000591 -0.000000898 -0.000000446 23 6 0.000000992 0.000000228 -0.000000088 24 6 0.000001392 0.000000670 0.000000068 25 6 0.000001194 0.000000133 -0.000000242 26 6 -0.000000089 0.000000348 0.000000212 27 6 0.000000471 0.000001469 0.000000448 28 6 0.000000535 0.000001817 0.000000542 29 6 0.000000048 0.000001090 0.000000490 30 6 -0.000000460 0.000000082 0.000000145 31 6 -0.000000459 -0.000000277 0.000000002 32 1 -0.000002773 0.000002889 0.000001934 33 1 -0.000002594 0.000000795 0.000001056 34 1 0.000000471 0.000000523 0.000000100 35 1 0.000000125 -0.000001706 -0.000000753 36 1 0.000000034 -0.000003226 -0.000001335 37 1 -0.000000246 -0.000002177 -0.000000840 38 1 0.000000083 -0.000001181 -0.000000550 39 1 0.000001770 0.000001551 0.000000142 40 1 0.000001488 0.000000540 -0.000000194 41 1 0.000000851 0.000001969 0.000000573 42 1 0.000000102 0.000001452 0.000000558 43 1 -0.000000801 -0.000000488 0.000000029 44 1 -0.000001845 -0.000000884 0.000000133 45 1 -0.000001465 -0.000000576 0.000000168 46 1 0.000002235 -0.000000216 -0.000000676 47 1 0.000002248 -0.000001609 -0.000001266 48 1 0.000001899 -0.000000606 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003226 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000056 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 40 DE= -5.00D-12 DEPred=-5.59D-12 R= 8.95D-01 Trust test= 8.95D-01 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00214 0.00293 0.00350 0.00478 Eigenvalues --- 0.00728 0.00985 0.01110 0.01444 0.01644 Eigenvalues --- 0.01713 0.01805 0.01904 0.02089 0.02101 Eigenvalues --- 0.02149 0.02157 0.02180 0.02195 0.02203 Eigenvalues --- 0.02210 0.02211 0.02226 0.02233 0.02245 Eigenvalues --- 0.02262 0.02269 0.02286 0.02306 0.02381 Eigenvalues --- 0.02490 0.02663 0.02784 0.03580 0.04493 Eigenvalues --- 0.04802 0.04947 0.05150 0.05484 0.05575 Eigenvalues --- 0.05662 0.05905 0.06759 0.06940 0.07394 Eigenvalues --- 0.07738 0.08502 0.08752 0.09341 0.12755 Eigenvalues --- 0.14981 0.15383 0.15792 0.15944 0.15986 Eigenvalues --- 0.15993 0.15998 0.16002 0.16003 0.16013 Eigenvalues --- 0.16016 0.16075 0.16443 0.17576 0.18147 Eigenvalues --- 0.18892 0.20028 0.20984 0.21989 0.22158 Eigenvalues --- 0.22616 0.22913 0.22964 0.23565 0.24057 Eigenvalues --- 0.24272 0.24608 0.24797 0.24885 0.24971 Eigenvalues --- 0.25116 0.25250 0.25897 0.26062 0.26382 Eigenvalues --- 0.27746 0.29268 0.30372 0.30761 0.30957 Eigenvalues --- 0.33253 0.33665 0.34306 0.34550 0.34600 Eigenvalues --- 0.34652 0.34699 0.34955 0.35384 0.35486 Eigenvalues --- 0.35496 0.35533 0.35547 0.35584 0.35662 Eigenvalues --- 0.35749 0.35860 0.36118 0.36181 0.37606 Eigenvalues --- 0.39191 0.39612 0.39995 0.41918 0.42552 Eigenvalues --- 0.42964 0.43577 0.45567 0.45846 0.46510 Eigenvalues --- 0.46646 0.46986 0.47135 0.47221 0.47641 Eigenvalues --- 0.48067 0.49166 0.50017 0.51680 0.52394 Eigenvalues --- 0.53222 0.53653 0.54190 0.56128 0.60130 Eigenvalues --- 0.65586 0.68664 1.30428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-8.03352745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23080290D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.381859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962970 7.948287 6.665631 2 9 0 -2.010523 10.803495 2.889475 3 9 0 2.351589 9.527667 -0.056467 4 8 0 1.107007 8.410724 4.443500 5 7 0 1.133752 11.171686 5.057078 6 7 0 2.183352 10.902683 5.859219 7 7 0 2.699734 12.558023 4.411465 8 7 0 -0.483233 7.355949 6.490832 9 7 0 3.712844 4.223797 12.038470 10 6 0 3.095145 11.758142 5.437186 11 6 0 1.460153 12.154691 4.198932 12 6 0 -0.086818 10.393285 5.138235 13 6 0 -0.044894 9.172969 4.183261 14 6 0 -1.330327 8.308379 4.366546 15 6 0 -1.303929 7.079801 3.447378 16 6 0 -1.463454 7.861258 5.799174 17 6 0 -2.194622 7.256394 8.036299 18 6 0 -0.876044 7.013168 7.769877 19 6 0 2.938081 4.697225 11.319826 20 6 0 0.107403 6.424087 8.696797 21 6 0 -0.143026 6.371338 10.074293 22 6 0 0.779583 5.802886 10.938216 23 6 0 1.975701 5.284899 10.427240 24 6 0 2.242309 5.339611 9.054883 25 6 0 1.310048 5.907158 8.199047 26 6 0 0.061695 9.664241 2.744583 27 6 0 1.175941 9.352372 1.966554 28 6 0 1.266824 9.841275 0.672430 29 6 0 0.287976 10.639875 0.103573 30 6 0 -0.828553 10.957016 0.870754 31 6 0 -0.919287 10.467359 2.162879 32 1 0 4.076013 11.811307 5.887843 33 1 0 0.771375 12.538924 3.458916 34 1 0 0.972246 7.973953 5.304228 35 1 0 -2.195426 8.928843 4.119148 36 1 0 -2.751103 7.052106 8.938934 37 1 0 -1.057100 6.791760 10.479503 38 1 0 0.584347 5.765193 12.003834 39 1 0 3.171211 4.936843 8.667226 40 1 0 1.505639 5.946984 7.133779 41 1 0 1.965945 8.735300 2.374552 42 1 0 0.401521 11.001155 -0.911369 43 1 0 -1.627573 11.577920 0.483180 44 1 0 -0.935373 11.038188 4.904225 45 1 0 -0.170922 10.053429 6.171992 46 1 0 -0.416196 6.479053 3.655963 47 1 0 -2.191969 6.465895 3.611641 48 1 0 -1.283455 7.386415 2.399202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828947 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660089 4.226032 4.800651 0.000000 5 N 5.455353 3.836734 5.507655 2.828446 0.000000 6 N 5.988605 5.139825 6.075715 3.061476 1.348130 7 N 7.641803 5.251795 5.409869 4.442735 2.188846 8 N 2.555487 5.214208 7.457861 2.798747 4.385218 9 N 9.343752 12.639361 13.276729 9.055623 10.181587 10 C 7.261187 5.785328 5.975627 4.018123 2.082181 11 C 6.583498 3.947910 5.079797 3.768529 1.345083 12 C 4.072248 2.987614 5.803452 2.416283 1.449926 13 C 4.022086 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978256 5.882705 2.440696 3.840188 15 C 3.723418 3.830983 5.624215 2.928520 5.027618 16 C 1.734033 4.174014 7.184707 2.957539 4.272602 17 C 1.716917 6.253448 9.556127 5.014124 5.939978 18 C 2.539502 6.282671 8.831307 4.117091 5.356476 19 C 8.188610 11.525886 12.373245 8.026629 9.186745 20 C 3.984471 7.575606 9.554486 4.799632 6.069650 21 C 4.696576 8.645991 10.900358 6.117802 7.060167 22 C 6.071609 9.877906 11.714446 7.006380 7.971025 23 C 6.755280 10.156908 11.315939 6.806655 8.012602 24 C 6.293540 9.271077 10.028382 5.655572 7.157126 25 C 4.977575 7.949331 9.074492 4.518097 6.133377 26 C 5.240965 2.369173 3.620518 2.355908 2.961305 27 C 6.417427 3.620924 2.346378 2.650796 3.586506 28 C 7.575819 4.072120 1.344007 4.036457 4.583976 29 C 7.802174 3.615401 2.349706 4.947211 5.053254 30 C 6.869410 2.344325 3.607781 4.795260 4.628394 31 C 5.549518 1.353413 4.062898 3.679246 3.617655 32 H 8.066918 6.859433 6.597232 4.739735 3.123490 33 H 6.730699 3.327902 4.891080 4.257240 2.134192 34 H 4.164133 4.768044 5.749231 0.974567 3.211334 35 H 2.834642 2.249578 6.202394 3.358529 4.122315 36 H 2.452740 7.156628 10.634054 6.077811 6.865263 37 H 4.417637 8.637798 11.406622 6.613452 7.306592 38 H 6.770950 10.732632 12.756575 8.026871 8.819833 39 H 7.120629 9.728843 9.891929 5.845395 7.487168 40 H 4.918621 7.345965 8.076915 3.669676 5.634581 41 H 6.582322 4.511638 2.585811 2.263552 3.718127 42 H 8.834633 4.505935 2.589361 5.990215 6.015613 43 H 7.292477 2.556685 4.508712 5.761353 5.358216 44 H 4.094043 2.295701 6.139565 3.359636 2.079053 45 H 3.531408 3.836880 6.740415 2.705415 2.048342 46 H 4.207470 4.672278 5.544080 2.582966 5.136756 47 H 3.481205 4.401047 6.593435 3.918877 5.940890 48 H 4.619404 3.527808 4.881477 3.307971 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482068 6.443339 0.000000 9 N 9.226592 11.342703 7.628481 0.000000 10 C 1.319579 1.359508 5.770118 10.036177 0.000000 11 C 2.201611 1.320761 5.661932 11.376820 2.088952 12 C 2.435770 3.602660 3.348443 10.005661 3.475211 13 C 3.281132 4.363904 2.969610 10.015947 4.256206 14 C 4.615672 5.856867 2.477354 10.048672 5.712437 15 C 5.708987 6.853445 3.164240 10.350441 6.722951 16 C 4.749007 6.427867 1.301754 8.885606 6.008125 17 C 6.099324 8.074739 2.308079 7.753203 7.416384 18 C 5.304606 7.403414 1.381215 6.859983 6.612607 19 C 8.300335 10.467780 6.487942 1.157946 9.191664 20 C 5.693789 7.918928 2.466475 5.385839 6.928478 21 C 6.611503 8.855731 3.731808 4.830907 7.810645 22 C 7.333124 9.587353 4.877083 3.508290 8.431384 23 C 7.243579 9.466367 5.082412 2.596086 8.249647 24 C 6.415880 8.595117 4.250712 3.508462 7.417048 25 C 5.585045 7.778882 2.869294 4.832008 6.711815 26 C 3.966878 4.255787 4.433908 11.371264 4.564685 27 C 4.309430 4.309958 5.216096 11.583681 4.638573 28 C 5.373024 4.838836 6.564553 12.912240 5.451608 29 C 6.065392 5.296585 7.223297 13.976321 6.130102 30 C 5.827462 5.248683 6.683727 13.808635 6.073674 31 C 4.845493 4.745981 5.348102 12.568452 5.338808 32 H 2.099663 2.152073 6.403166 9.774068 1.080750 33 H 3.229925 2.150880 6.134312 12.304565 3.150092 34 H 3.217492 4.979452 1.976961 8.180744 4.341021 35 H 5.108580 6.100737 3.321218 10.943527 6.142662 36 H 6.975703 8.973556 3.350934 7.706430 8.281764 37 H 6.981923 9.175221 4.069046 5.637125 8.205550 38 H 8.167430 10.404877 5.836388 3.487778 9.237988 39 H 6.667235 8.741635 4.893233 3.488135 7.547786 40 H 5.161661 7.248634 2.520748 5.647754 6.258955 41 H 4.109467 4.393253 4.984460 10.807248 4.448864 42 H 7.001820 6.003182 8.298367 14.986520 6.937780 43 H 6.624265 5.926012 7.431449 14.701289 6.846803 44 H 3.264479 3.970733 4.034927 10.905929 4.128857 45 H 2.522234 4.196798 2.734154 9.136947 3.756751 46 H 5.583949 6.872676 2.968151 9.612573 6.585670 47 H 6.624208 7.853821 3.464350 10.531157 7.700264 48 H 6.029478 6.830851 4.169259 11.308433 6.893002 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340071 1.550130 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827477 3.914017 2.551087 1.534592 0.000000 16 C 5.435238 2.956878 2.518745 1.506673 2.483358 17 C 7.216375 4.762530 4.810456 3.914175 4.677896 18 C 6.681670 4.355871 4.268415 3.669688 4.344137 19 C 10.416583 8.933487 8.936498 8.922323 9.254553 20 C 7.409489 5.334381 5.286923 4.936466 5.475237 21 C 8.398643 6.367408 6.524034 6.143304 6.765029 22 C 9.285825 7.447295 7.593856 7.342756 7.879352 23 C 9.287176 7.636960 7.628051 7.536794 7.918088 24 C 8.404602 6.804747 6.607468 6.599835 6.859167 25 C 7.419913 5.607596 5.350507 5.236937 5.548542 26 C 3.205176 2.506618 1.523976 2.531176 3.006357 27 C 3.594062 3.568981 2.537009 3.623709 3.675211 28 C 4.222024 4.698987 3.806990 4.768801 4.683466 29 C 4.521132 5.054612 4.348157 5.121301 5.137054 30 C 4.213000 4.367993 3.843130 4.414478 4.679506 31 C 3.557293 3.090507 2.553811 3.112282 3.643273 32 H 3.132580 4.461150 5.181535 6.619166 7.568804 33 H 1.081515 2.856637 3.538449 4.810245 5.840295 34 H 4.351815 2.646192 1.931004 2.508571 3.070565 35 H 4.876034 2.762129 2.165293 1.092967 2.159861 36 H 8.138713 5.719021 5.868394 4.950107 5.679108 37 H 8.633838 6.514720 6.807157 6.304207 7.042349 38 H 10.124683 8.306994 8.553961 8.274173 8.860402 39 H 8.659717 7.269201 6.956582 7.080039 7.201802 40 H 6.866659 5.127153 4.638608 4.612642 4.771424 41 H 3.908506 3.821085 2.739791 3.875012 3.818862 42 H 5.344766 6.099647 5.431097 6.173065 6.106084 43 H 4.865545 5.044484 4.688204 5.085153 5.396693 44 H 2.735427 1.091195 2.189014 2.810149 4.234036 45 H 3.311898 1.091434 2.178565 2.765693 4.189236 46 H 6.002363 4.198432 2.770034 2.164948 1.092005 47 H 6.785668 4.710259 3.502132 2.169575 1.092006 48 H 5.788166 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702041 0.000000 20 C 3.595730 2.535411 1.474233 4.227892 0.000000 21 C 4.715934 3.024200 2.501918 3.721187 1.401068 22 C 5.973095 4.402238 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539948 4.939425 3.765123 2.454939 2.421185 25 C 4.155744 3.758941 2.487256 3.722055 1.400474 26 C 3.861005 6.236261 5.758570 10.318897 6.777133 27 C 4.886595 7.252284 6.584913 10.595246 7.417062 28 C 6.136644 8.537552 7.934975 11.942420 8.798403 29 C 6.574808 8.974374 8.560384 12.966977 9.573347 30 C 5.854583 8.179596 7.946955 12.749731 9.092327 31 C 4.506720 6.814238 6.585722 11.490144 7.752046 32 H 6.804150 8.042634 7.147521 9.022832 7.256875 33 H 5.687867 7.593069 7.199469 11.312859 8.078829 34 H 2.488033 4.243601 3.227802 7.126632 3.828781 35 H 2.120851 4.259244 4.328788 9.803533 5.703657 36 H 3.488676 1.079887 2.209990 6.601585 2.936681 37 H 4.818136 2.734792 2.724679 4.588540 2.160855 38 H 6.861836 5.068302 4.649363 2.673665 3.405600 39 H 6.185309 5.879672 4.636446 2.673585 3.405832 40 H 3.776391 4.027533 2.685848 4.597476 2.150748 41 H 4.924710 7.180032 6.336574 9.862506 6.983313 42 H 7.639927 10.041114 9.638478 13.991991 10.646733 43 H 6.488475 8.720478 8.631206 13.624319 9.850667 44 H 3.342557 5.069276 4.941282 9.816894 6.063078 45 H 2.572013 3.923571 3.506226 8.053261 4.429924 46 H 2.756917 4.791075 4.173850 8.553413 5.068252 47 H 2.695009 4.494719 4.395691 9.426650 5.581010 48 H 3.437686 5.711742 5.399023 10.228913 6.520757 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038020 9.086311 9.047943 7.954708 6.739824 27 C 8.738517 9.656432 9.421633 8.214853 7.122602 28 C 10.120433 11.042299 10.789782 9.564626 8.492886 29 C 10.854558 11.875506 11.751693 10.584808 9.432918 30 C 10.305509 11.423877 11.461378 10.390640 9.153063 31 C 8.942619 10.082163 10.175387 9.153644 7.886741 32 H 8.057290 8.513158 8.222618 7.434747 6.917457 33 H 9.090569 10.065496 10.130588 9.236265 8.169414 34 H 5.154195 6.040900 5.872239 4.756073 3.572916 35 H 6.798303 8.069819 8.394561 7.545698 6.169644 36 H 2.924816 4.245400 5.261250 5.280174 4.283840 37 H 1.084657 2.135813 3.386923 3.876129 3.403880 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150496 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325988 9.129230 8.760773 7.498926 6.507943 42 H 11.933839 12.945177 12.795221 11.608952 10.477305 43 H 11.013710 12.184137 12.307316 11.285680 10.016075 44 H 7.009772 8.170588 8.489899 7.733007 6.498095 45 H 5.365307 6.456583 6.741958 6.029496 4.847039 46 H 6.425043 7.410688 7.279929 6.124893 4.893525 47 H 6.780338 7.934004 8.075681 7.110572 5.798328 48 H 7.825470 8.926279 8.915597 7.805031 6.523240 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532154 5.461986 6.242844 7.012792 7.067940 33 H 3.045935 3.541883 3.909896 3.885665 3.429401 34 H 3.199681 3.616849 5.002721 5.884061 5.638904 35 H 2.743142 4.022331 4.969866 5.021928 4.066188 36 H 7.287322 8.326283 9.605118 10.008581 9.167336 37 H 8.326574 9.165889 10.529903 11.147967 10.475193 38 H 10.060292 10.675432 12.061548 12.863382 12.365144 39 H 8.191159 8.269039 9.570628 10.685213 10.631349 40 H 5.930262 6.197224 7.547951 8.539890 8.353104 41 H 2.150819 1.082289 2.146898 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991182 4.918370 4.970060 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347300 3.693910 4.799851 5.516138 5.289573 47 H 4.007518 4.730843 5.656448 5.989889 5.435212 48 H 2.667809 3.178175 3.938528 4.280690 3.910534 31 32 33 34 35 31 C 0.000000 32 H 6.374525 0.000000 33 H 2.971436 4.165303 0.000000 34 H 4.434303 4.969836 4.927929 0.000000 35 H 2.796882 7.125154 4.719162 3.514309 0.000000 36 H 7.806051 8.863896 8.517254 5.284337 5.202044 37 H 9.093694 8.522209 9.255369 5.683248 6.805662 38 H 11.009799 9.281841 10.905688 7.064971 8.938910 39 H 9.467065 7.470067 9.522465 5.036789 8.088379 40 H 7.143101 6.522995 7.582706 2.782152 5.628264 41 H 3.371854 5.124199 4.131634 3.185920 4.516423 42 H 3.388285 7.770941 4.647679 6.937098 6.028657 43 H 2.134573 7.861027 3.941254 6.556686 4.534349 44 H 2.800193 5.165192 2.693346 3.631604 2.579421 45 H 4.099314 4.605142 3.798209 2.526671 3.094751 46 H 4.288238 7.320803 6.178284 2.622837 3.062951 47 H 4.441885 8.546469 6.759172 3.892473 2.514694 48 H 3.111379 7.776515 5.647448 3.724589 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304512 0.000000 38 H 4.709032 2.464097 0.000000 39 H 6.294598 4.960210 4.302439 0.000000 40 H 4.753917 4.298273 4.959765 2.479108 0.000000 41 H 8.256803 8.866024 10.171205 7.448401 5.535054 42 H 11.070795 12.231049 13.937403 11.670328 9.564942 43 H 9.656350 11.097713 13.092206 11.580623 9.260395 44 H 5.955216 7.009329 8.973209 8.261393 6.070404 45 H 4.829207 5.475258 7.278034 6.601174 4.538588 46 H 5.804305 6.860703 8.437869 6.353004 4.008958 47 H 5.388537 6.968619 8.867234 7.527327 5.132936 48 H 6.710727 8.105315 9.917964 8.070476 5.680425 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967394 4.507337 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522394 6.479089 6.126372 4.755356 4.377982 47 H 4.895798 6.910311 6.019851 4.914841 4.848756 48 H 3.518338 5.183181 4.621500 4.442043 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722456 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870193755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000054 0.000014 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2750. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2863 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2008. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 -0.000002877 -0.000001138 2 9 -0.000000968 -0.000001375 -0.000000277 3 9 0.000001003 0.000002816 0.000000893 4 8 0.000000338 0.000000836 0.000000211 5 7 -0.000001741 0.000000754 0.000000829 6 7 -0.000002106 0.000001315 0.000001207 7 7 -0.000002959 0.000002213 0.000001568 8 7 0.000000619 -0.000000961 -0.000000553 9 7 0.000001373 0.000001201 0.000000227 10 6 -0.000002716 0.000002139 0.000001633 11 6 -0.000002344 0.000001268 0.000001037 12 6 -0.000001569 -0.000000136 0.000000422 13 6 0.000000103 -0.000000110 -0.000000073 14 6 0.000000341 -0.000001272 -0.000000640 15 6 0.000001862 -0.000000804 -0.000000880 16 6 0.000000512 -0.000001426 -0.000000781 17 6 0.000000264 -0.000002570 -0.000001096 18 6 0.000000421 -0.000001482 -0.000000580 19 6 0.000001090 0.000000846 -0.000000002 20 6 0.000000643 -0.000000876 -0.000000708 21 6 0.000000205 -0.000001337 -0.000000571 22 6 0.000000256 -0.000000849 -0.000000362 23 6 0.000001026 0.000000206 -0.000000253 24 6 0.000001487 0.000000743 -0.000000061 25 6 0.000001069 0.000000238 -0.000000267 26 6 -0.000000075 0.000000438 0.000000210 27 6 0.000000431 0.000001482 0.000000448 28 6 0.000000593 0.000001759 0.000000546 29 6 -0.000000006 0.000001135 0.000000489 30 6 -0.000000479 0.000000087 0.000000146 31 6 -0.000000443 -0.000000326 0.000000033 32 1 -0.000002797 0.000002906 0.000001943 33 1 -0.000002569 0.000000730 0.000001024 34 1 0.000000501 0.000000561 0.000000118 35 1 0.000000135 -0.000001754 -0.000000742 36 1 -0.000000007 -0.000003226 -0.000001334 37 1 -0.000000265 -0.000002263 -0.000000837 38 1 0.000000049 -0.000001253 -0.000000529 39 1 0.000001822 0.000001589 0.000000122 40 1 0.000001545 0.000000591 -0.000000170 41 1 0.000000848 0.000001969 0.000000569 42 1 0.000000093 0.000001447 0.000000542 43 1 -0.000000805 -0.000000491 0.000000010 44 1 -0.000001770 -0.000000909 0.000000187 45 1 -0.000001434 -0.000000551 0.000000143 46 1 0.000002224 -0.000000225 -0.000000682 47 1 0.000002257 -0.000001598 -0.000001271 48 1 0.000001900 -0.000000600 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003226 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000055 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 41 DE= 2.23D-11 DEPred=-4.38D-11 R=-5.09D-01 Trust test=-5.09D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00128 0.00253 0.00314 0.00325 0.00550 Eigenvalues --- 0.00729 0.00989 0.01114 0.01511 0.01643 Eigenvalues --- 0.01737 0.01805 0.01901 0.02074 0.02101 Eigenvalues --- 0.02149 0.02157 0.02179 0.02195 0.02202 Eigenvalues --- 0.02209 0.02213 0.02226 0.02233 0.02244 Eigenvalues --- 0.02261 0.02264 0.02280 0.02301 0.02383 Eigenvalues --- 0.02489 0.02679 0.02788 0.03592 0.04500 Eigenvalues --- 0.04738 0.04958 0.05169 0.05474 0.05571 Eigenvalues --- 0.05663 0.05876 0.06721 0.06937 0.07549 Eigenvalues --- 0.07713 0.08500 0.08758 0.09430 0.12758 Eigenvalues --- 0.14172 0.15621 0.15802 0.15936 0.15988 Eigenvalues --- 0.15993 0.15998 0.16002 0.16003 0.16012 Eigenvalues --- 0.16015 0.16051 0.16421 0.17525 0.17994 Eigenvalues --- 0.18978 0.20054 0.20770 0.22016 0.22204 Eigenvalues --- 0.22504 0.22934 0.22944 0.23571 0.24008 Eigenvalues --- 0.24215 0.24612 0.24782 0.24879 0.24962 Eigenvalues --- 0.25090 0.25222 0.25896 0.25998 0.26542 Eigenvalues --- 0.27777 0.29277 0.30350 0.30658 0.30997 Eigenvalues --- 0.33291 0.33794 0.34431 0.34539 0.34631 Eigenvalues --- 0.34667 0.34707 0.34963 0.35390 0.35488 Eigenvalues --- 0.35498 0.35539 0.35545 0.35584 0.35633 Eigenvalues --- 0.35747 0.35830 0.36149 0.36249 0.37862 Eigenvalues --- 0.39161 0.39667 0.39746 0.41919 0.42542 Eigenvalues --- 0.42967 0.43702 0.45535 0.45843 0.46483 Eigenvalues --- 0.46633 0.46976 0.47080 0.47244 0.47598 Eigenvalues --- 0.48079 0.49163 0.50095 0.51453 0.52462 Eigenvalues --- 0.53185 0.53677 0.54131 0.56132 0.60113 Eigenvalues --- 0.65268 0.68215 1.30113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.91811218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.27658300D-03 Quartic linear search produced a step of -0.70976. Iteration 1 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 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1.86841 -0.00000 -0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A59 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 -0.00000 0.00000 2.08374 A65 2.09467 -0.00000 -0.00000 0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 -0.00000 -0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 -0.00000 0.00000 -0.00000 2.09496 A71 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 -0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 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0.00000 -0.00000 0.00000 3.13783 D100 0.00420 -0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 0.00000 0.00000 -3.11103 D102 0.02611 -0.00000 -0.00000 0.00000 0.00000 0.02612 D103 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 -0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 0.00000 -3.13910 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 0.000034 0.000004 NO Predicted change in Energy=-1.822203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962968 7.948308 6.665643 2 9 0 -2.010526 10.803493 2.889470 3 9 0 2.351583 9.527652 -0.056470 4 8 0 1.107003 8.410728 4.443502 5 7 0 1.133758 11.171687 5.057073 6 7 0 2.183346 10.902690 5.859232 7 7 0 2.699758 12.558002 4.411456 8 7 0 -0.483234 7.355957 6.490837 9 7 0 3.712846 4.223784 12.038461 10 6 0 3.095150 11.758136 5.437196 11 6 0 1.460177 12.154674 4.198914 12 6 0 -0.086817 10.393294 5.138229 13 6 0 -0.044897 9.172973 4.183261 14 6 0 -1.330332 8.308387 4.366552 15 6 0 -1.303938 7.079806 3.447386 16 6 0 -1.463455 7.861270 5.799181 17 6 0 -2.194618 7.256413 8.036309 18 6 0 -0.876043 7.013178 7.769884 19 6 0 2.938083 4.697216 11.319820 20 6 0 0.107404 6.424093 8.696800 21 6 0 -0.143051 6.371283 10.074289 22 6 0 0.779559 5.802825 10.938209 23 6 0 1.975703 5.284895 10.427237 24 6 0 2.242336 5.339668 9.054888 25 6 0 1.310075 5.907219 8.199055 26 6 0 0.061691 9.664239 2.744580 27 6 0 1.175936 9.352367 1.966551 28 6 0 1.266819 9.841264 0.672425 29 6 0 0.287970 10.639861 0.103566 30 6 0 -0.828559 10.957005 0.870746 31 6 0 -0.919291 10.467354 2.162874 32 1 0 4.076013 11.811302 5.887864 33 1 0 0.771410 12.538898 3.458883 34 1 0 0.972241 7.973959 5.304231 35 1 0 -2.195429 8.928852 4.119154 36 1 0 -2.751099 7.052134 8.938947 37 1 0 -1.057147 6.791657 10.479498 38 1 0 0.584302 5.765084 12.003822 39 1 0 3.171259 4.936943 8.667233 40 1 0 1.505686 5.947091 7.133792 41 1 0 1.965941 8.735296 2.374552 42 1 0 0.401514 11.001136 -0.911378 43 1 0 -1.627578 11.577908 0.483170 44 1 0 -0.935368 11.038201 4.904215 45 1 0 -0.170925 10.053443 6.171988 46 1 0 -0.416205 6.479058 3.655969 47 1 0 -2.191979 6.465903 3.611653 48 1 0 -1.283468 7.386420 2.399209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828945 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660087 4.226031 4.800651 0.000000 5 N 5.455349 3.836743 5.507656 2.828441 0.000000 6 N 5.988591 5.139834 6.075736 3.061483 1.348130 7 N 7.641799 5.251812 5.409863 4.442722 2.188846 8 N 2.555487 5.214209 7.457860 2.798746 4.385218 9 N 9.343754 12.639368 13.276725 9.055624 10.181593 10 C 7.261175 5.785342 5.975644 4.018121 2.082180 11 C 6.583500 3.947925 5.079778 3.768512 1.345083 12 C 4.072246 2.987614 5.803451 2.416283 1.449926 13 C 4.022085 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978253 5.882706 2.440696 3.840188 15 C 3.723420 3.830977 5.624215 2.928521 5.027618 16 C 1.734033 4.174013 7.184706 2.957537 4.272599 17 C 1.716917 6.253449 9.556127 5.014121 5.939975 18 C 2.539502 6.282673 8.831306 4.117090 5.356476 19 C 8.188612 11.525891 12.373241 8.026629 9.186750 20 C 3.984472 7.575610 9.554484 4.799631 6.069651 21 C 4.696574 8.646016 10.900374 6.117821 7.060211 22 C 6.071608 9.877928 11.714460 7.006397 7.971066 23 C 6.755282 10.156914 11.315935 6.806655 8.012606 24 C 6.293543 9.271063 10.028360 5.655552 7.157088 25 C 4.977579 7.949314 9.074468 4.518072 6.133332 26 C 5.240965 2.369173 3.620518 2.355908 2.961309 27 C 6.417427 3.620924 2.346378 2.650796 3.586506 28 C 7.575819 4.072120 1.344007 4.036458 4.583979 29 C 7.802174 3.615401 2.349706 4.947211 5.053259 30 C 6.869410 2.344325 3.607781 4.795260 4.628402 31 C 5.549517 1.353413 4.062899 3.679245 3.617663 32 H 8.066902 6.859447 6.597259 4.739737 3.123489 33 H 6.730706 3.327917 4.891039 4.257216 2.134192 34 H 4.164128 4.768043 5.749232 0.974567 3.211329 35 H 2.834641 2.249576 6.202396 3.358529 4.122316 36 H 2.452738 7.156627 10.634053 6.077808 6.865258 37 H 4.417633 8.637841 11.406654 6.613485 7.306670 38 H 6.770948 10.732666 12.756600 8.026897 8.819896 39 H 7.120633 9.728816 9.891890 5.845360 7.487102 40 H 4.918628 7.345929 8.076870 3.669621 5.634492 41 H 6.582321 4.511638 2.585811 2.263553 3.718124 42 H 8.834634 4.505935 2.589361 5.990215 6.015619 43 H 7.292478 2.556686 4.508712 5.761353 5.358225 44 H 4.094048 2.295703 6.139561 3.359636 2.079054 45 H 3.531400 3.836878 6.740415 2.705416 2.048341 46 H 4.207474 4.672272 5.544077 2.582968 5.136754 47 H 3.481208 4.401042 6.593436 3.918877 5.940889 48 H 4.619404 3.527799 4.881479 3.307975 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482063 6.443332 0.000000 9 N 9.226593 11.342695 7.628482 0.000000 10 C 1.319579 1.359508 5.770110 10.036170 0.000000 11 C 2.201611 1.320761 5.661929 11.376820 2.088952 12 C 2.435769 3.602660 3.348449 10.005673 3.475211 13 C 3.281138 4.363900 2.969612 10.015951 4.256209 14 C 4.615673 5.856865 2.477354 10.048672 5.712437 15 C 5.708992 6.853440 3.164239 10.350437 6.722952 16 C 4.749000 6.427862 1.301753 8.885607 6.008118 17 C 6.099309 8.074733 2.308079 7.753206 7.416370 18 C 5.304597 7.403408 1.381215 6.859984 6.612596 19 C 8.300335 10.467772 6.487942 1.157947 9.191656 20 C 5.693783 7.918921 2.466475 5.385840 6.928467 21 C 6.611542 8.855774 3.731815 4.830907 7.810683 22 C 7.333161 9.587392 4.877088 3.508290 8.431419 23 C 7.243577 9.466359 5.082413 2.596086 8.249637 24 C 6.415833 8.595058 4.250707 3.508462 7.416988 25 C 5.584989 7.778820 2.869287 4.832008 6.711750 26 C 3.966892 4.255789 4.433908 11.371266 4.564697 27 C 4.309447 4.309952 5.216096 11.583680 4.638586 28 C 5.373045 4.838836 6.564552 12.912238 5.451626 29 C 6.065412 5.296594 7.223296 13.976321 6.130123 30 C 5.827479 5.248699 6.683728 13.808638 6.073694 31 C 4.845507 4.745993 5.348103 12.568456 5.338824 32 H 2.099663 2.152073 6.403156 9.774055 1.080750 33 H 3.229925 2.150881 6.134310 12.304566 3.150092 34 H 3.217494 4.979439 1.976959 8.180745 4.341016 35 H 5.108579 6.100740 3.321218 10.943528 6.142663 36 H 6.975684 8.973550 3.350934 7.706435 8.281747 37 H 6.981995 9.175304 4.069058 5.637124 8.205626 38 H 8.167491 10.404946 5.836395 3.487778 9.238052 39 H 6.667157 8.741538 4.893225 3.488135 7.547689 40 H 5.161559 7.248521 2.520734 5.647753 6.258840 41 H 4.109484 4.393239 4.984459 10.807245 4.448872 42 H 7.001841 6.003193 8.298367 14.986519 6.937803 43 H 6.624281 5.926032 7.431450 14.701293 6.846825 44 H 3.264476 3.970737 4.034937 10.905945 4.128856 45 H 2.522227 4.196797 2.734160 9.136964 3.756746 46 H 5.583955 6.872667 2.968151 9.612570 6.585670 47 H 6.624210 7.853817 3.464347 10.531151 7.700264 48 H 6.029487 6.830849 4.169259 11.308430 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956879 2.518744 1.506673 2.483359 17 C 7.216376 4.762532 4.810456 3.914174 4.677897 18 C 6.681670 4.355877 4.268417 3.669688 4.344136 19 C 10.416583 8.933499 8.936501 8.922324 9.254550 20 C 7.409489 5.334389 5.286925 4.936467 5.475235 21 C 8.398689 6.367451 6.524057 6.143312 6.765021 22 C 9.285866 7.447334 7.593876 7.342763 7.879345 23 C 9.287176 7.636972 7.628055 7.536795 7.918085 24 C 8.404556 6.804727 6.607452 6.599829 6.859171 25 C 7.419862 5.607569 5.350486 5.236930 5.548547 26 C 3.205170 2.506618 1.523976 2.531176 3.006355 27 C 3.594046 3.568980 2.537009 3.623710 3.675211 28 C 4.222011 4.698987 3.806990 4.768802 4.683465 29 C 4.521129 5.054612 4.348157 5.121301 5.137051 30 C 4.213007 4.367993 3.843130 4.414477 4.679501 31 C 3.557299 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181539 6.619167 7.568808 33 H 1.081515 2.856637 3.538436 4.810240 5.840282 34 H 4.351802 2.646194 1.931004 2.508570 3.070565 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138714 5.719021 5.868393 4.950106 5.679109 37 H 8.633922 6.514790 6.807197 6.304222 7.042339 38 H 10.124751 8.307050 8.553992 8.274183 8.860391 39 H 8.659637 7.269161 6.956552 7.080029 7.201809 40 H 6.866561 5.127091 4.638562 4.612628 4.771438 41 H 3.908483 3.821085 2.739791 3.875013 3.818865 42 H 5.344764 6.099647 5.431096 6.173065 6.106081 43 H 4.865557 5.044485 4.688204 5.085152 5.396687 44 H 2.735433 1.091195 2.189016 2.810154 4.234039 45 H 3.311900 1.091434 2.178565 2.765690 4.189235 46 H 6.002351 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487256 3.722055 1.400473 26 C 3.861004 6.236261 5.758571 10.318899 6.777135 27 C 4.886595 7.252284 6.584913 10.595246 7.417061 28 C 6.136644 8.537551 7.934976 11.942419 8.798403 29 C 6.574807 8.974374 8.560384 12.966977 9.573347 30 C 5.854583 8.179596 7.946957 12.749734 9.092329 31 C 4.506720 6.814238 6.585724 11.490148 7.752049 32 H 6.804140 8.042614 7.147506 9.022818 7.256859 33 H 5.687866 7.593076 7.199473 11.312860 8.078832 34 H 2.488029 4.243597 3.227800 7.126633 3.828780 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734778 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673665 3.405601 39 H 6.185304 5.879681 4.636447 2.673585 3.405832 40 H 3.776383 4.027545 2.685849 4.597475 2.150748 41 H 4.924710 7.180031 6.336573 9.862503 6.983311 42 H 7.639926 10.041114 9.638478 13.991991 10.646733 43 H 6.488475 8.720479 8.631208 13.624323 9.850670 44 H 3.342563 5.069284 4.941294 9.816910 6.063091 45 H 2.572011 3.923570 3.506233 8.053278 4.429936 46 H 2.756919 4.791076 4.173850 8.553410 5.068251 47 H 2.695009 4.494718 4.395689 9.426644 5.581006 48 H 3.437686 5.711742 5.399023 10.228911 6.520755 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038042 9.086330 9.047945 7.954691 6.739803 27 C 8.738535 9.656449 9.421632 8.214832 7.122579 28 C 10.120452 11.042315 10.789780 9.564605 8.492863 29 C 10.854578 11.875524 11.751693 10.584789 9.432897 30 C 10.305532 11.423897 11.461380 10.390623 9.153043 31 C 8.942642 10.082184 10.175391 9.153628 7.886722 32 H 8.057323 8.513189 8.222602 7.434679 6.917385 33 H 9.090617 10.065539 10.130590 9.236223 8.169367 34 H 5.154212 6.040916 5.872239 4.756055 3.572891 35 H 6.798313 8.069828 8.394563 7.545693 6.169637 36 H 2.924804 4.245394 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129245 8.760770 7.498904 6.507919 42 H 11.933859 12.945195 12.795221 11.608932 10.477283 43 H 11.013734 12.184159 12.307319 11.285664 10.016057 44 H 7.009819 8.170632 8.489914 7.732992 6.498074 45 H 5.365356 6.456628 6.741974 6.029479 4.847013 46 H 6.425034 7.410679 7.279926 6.124898 4.893533 47 H 6.780319 7.933986 8.075675 7.110581 5.798341 48 H 7.825466 8.926274 8.915595 7.805034 6.523244 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532169 5.462005 6.242870 7.012821 7.067964 33 H 3.045915 3.541847 3.909860 3.885642 3.429393 34 H 3.199680 3.616850 5.002722 5.884061 5.638903 35 H 2.743143 4.022333 4.969868 5.021929 4.066189 36 H 7.287321 8.326282 9.605118 10.008580 9.167335 37 H 8.326613 9.165924 10.529938 11.148004 10.475233 38 H 10.060322 10.675459 12.061576 12.863411 12.365176 39 H 8.191126 8.269003 9.570591 10.685178 10.631317 40 H 5.930218 6.197178 7.547907 8.539848 8.353064 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970057 4.035700 45 H 3.457269 4.471156 5.688349 6.113936 5.417755 46 H 3.347296 3.693907 4.799847 5.516132 5.289567 47 H 4.007517 4.730844 5.656448 5.989887 5.435208 48 H 2.667807 3.178177 3.938529 4.280686 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434302 4.969832 4.927911 0.000000 35 H 2.796882 7.125155 4.719166 3.514308 0.000000 36 H 7.806050 8.863873 8.517262 5.284333 5.202042 37 H 9.093734 8.522281 9.255455 5.683278 6.805680 38 H 11.009832 9.281903 10.905757 7.064994 8.938922 39 H 9.467034 7.469958 9.522390 5.036758 8.088368 40 H 7.143061 6.522874 7.582615 2.782095 5.628250 41 H 3.371854 5.124215 4.131594 3.185921 4.516426 42 H 3.388285 7.770972 4.647657 6.937098 6.028659 43 H 2.134574 7.861052 3.941258 6.556686 4.534349 44 H 2.800192 5.165191 2.693357 3.631606 2.579424 45 H 4.099313 4.605136 3.798213 2.526675 3.094745 46 H 4.288232 7.320806 6.178263 2.622838 3.062951 47 H 4.441881 8.546470 6.759163 3.892472 2.514695 48 H 3.111372 7.776525 5.647431 3.724591 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304479 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753937 4.298273 4.959764 2.479107 0.000000 41 H 8.256802 8.866056 10.171230 7.448363 5.535005 42 H 11.070794 12.231086 13.937433 11.670292 9.564901 43 H 9.656349 11.097755 13.092240 11.580593 9.260357 44 H 5.955222 7.009405 8.973270 8.261358 6.070351 45 H 4.829204 5.475334 7.278096 6.601138 4.538526 46 H 5.804308 6.860691 8.437856 6.353014 4.008978 47 H 5.388538 6.968591 8.867208 7.527345 5.132967 48 H 6.710727 8.105309 9.917957 8.070480 5.680433 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552387 7.169371 6.066999 1.778024 0.000000 46 H 3.522394 6.479083 6.126365 4.755358 4.377984 47 H 4.895800 6.910308 6.019846 4.914845 4.848754 48 H 3.518343 5.183178 4.621492 4.442042 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722456 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8872046497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000003 0.000007 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000050 -0.000004 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000152 -0.000002862 -0.000001174 2 9 -0.000000988 -0.000001306 -0.000000320 3 9 0.000001063 0.000002806 0.000000806 4 8 0.000000548 0.000000741 0.000000284 5 7 -0.000001988 0.000000852 0.000000767 6 7 -0.000001982 0.000001374 0.000001166 7 7 -0.000002833 0.000002082 0.000001756 8 7 0.000000585 -0.000000815 -0.000000542 9 7 0.000001214 0.000001285 0.000000096 10 6 -0.000002553 0.000002276 0.000001513 11 6 -0.000002600 0.000001079 0.000001219 12 6 -0.000001390 -0.000000445 0.000000269 13 6 -0.000000286 0.000000149 0.000000001 14 6 0.000000645 -0.000001072 -0.000000566 15 6 0.000001767 -0.000000843 -0.000000755 16 6 0.000000350 -0.000001632 -0.000000700 17 6 0.000000060 -0.000002667 -0.000001122 18 6 0.000000449 -0.000001429 -0.000000691 19 6 0.000001268 0.000000779 0.000000121 20 6 0.000000638 -0.000000903 -0.000000529 21 6 0.000000263 -0.000001336 -0.000000616 22 6 0.000000317 -0.000000825 -0.000000517 23 6 0.000000962 0.000000209 -0.000000188 24 6 0.000001316 0.000000801 -0.000000091 25 6 0.000001201 0.000000102 -0.000000266 26 6 0.000000034 0.000000421 0.000000092 27 6 0.000000520 0.000001381 0.000000481 28 6 0.000000368 0.000001791 0.000000734 29 6 0.000000113 0.000001192 0.000000336 30 6 -0.000000438 0.000000047 0.000000199 31 6 -0.000000509 -0.000000279 0.000000027 32 1 -0.000002773 0.000002915 0.000001940 33 1 -0.000002515 0.000000812 0.000000978 34 1 0.000000509 0.000000571 0.000000074 35 1 0.000000082 -0.000001764 -0.000000724 36 1 0.000000056 -0.000003247 -0.000001329 37 1 -0.000000258 -0.000002206 -0.000000820 38 1 0.000000060 -0.000001242 -0.000000506 39 1 0.000001846 0.000001572 0.000000133 40 1 0.000001535 0.000000589 -0.000000189 41 1 0.000000819 0.000001996 0.000000573 42 1 0.000000085 0.000001435 0.000000576 43 1 -0.000000844 -0.000000483 0.000000020 44 1 -0.000001833 -0.000000906 0.000000098 45 1 -0.000001435 -0.000000505 0.000000195 46 1 0.000002219 -0.000000195 -0.000000711 47 1 0.000002250 -0.000001636 -0.000001292 48 1 0.000001929 -0.000000660 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003247 RMS 0.000001228 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 0.000000038 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 42 DE= 4.09D-11 DEPred=-1.82D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00139 0.00251 0.00307 0.00347 0.00530 Eigenvalues --- 0.00726 0.00986 0.01094 0.01464 0.01645 Eigenvalues --- 0.01736 0.01804 0.01904 0.02075 0.02101 Eigenvalues --- 0.02149 0.02157 0.02180 0.02195 0.02202 Eigenvalues --- 0.02209 0.02213 0.02226 0.02233 0.02244 Eigenvalues --- 0.02262 0.02267 0.02284 0.02302 0.02384 Eigenvalues --- 0.02489 0.02721 0.02786 0.03591 0.04517 Eigenvalues --- 0.04773 0.04983 0.05175 0.05468 0.05566 Eigenvalues --- 0.05663 0.05889 0.06736 0.06935 0.07472 Eigenvalues --- 0.07732 0.08505 0.08748 0.09425 0.12780 Eigenvalues --- 0.14554 0.15574 0.15777 0.15936 0.15986 Eigenvalues --- 0.15993 0.15998 0.16002 0.16003 0.16011 Eigenvalues --- 0.16015 0.16048 0.16412 0.17575 0.17973 Eigenvalues --- 0.18980 0.20090 0.20900 0.22011 0.22290 Eigenvalues --- 0.22720 0.22954 0.22966 0.23596 0.24026 Eigenvalues --- 0.24134 0.24646 0.24790 0.24863 0.24960 Eigenvalues --- 0.25113 0.25232 0.25905 0.26039 0.26512 Eigenvalues --- 0.27874 0.29293 0.30325 0.30596 0.30978 Eigenvalues --- 0.33276 0.33545 0.34435 0.34548 0.34608 Eigenvalues --- 0.34666 0.34700 0.34959 0.35391 0.35490 Eigenvalues --- 0.35497 0.35538 0.35547 0.35587 0.35622 Eigenvalues --- 0.35745 0.35827 0.36143 0.36189 0.37821 Eigenvalues --- 0.39216 0.39552 0.39879 0.41925 0.42551 Eigenvalues --- 0.43127 0.43782 0.45697 0.45857 0.46447 Eigenvalues --- 0.46588 0.46965 0.47075 0.47316 0.47558 Eigenvalues --- 0.48079 0.49187 0.50111 0.50908 0.52410 Eigenvalues --- 0.53238 0.53647 0.54162 0.56154 0.60119 Eigenvalues --- 0.65278 0.68113 1.30188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.79408487D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38835927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 -0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23919 0.00000 0.00000 -0.00000 -0.00000 1.23918 D6 -0.88045 -0.00000 0.00000 -0.00000 -0.00000 -0.88045 D7 -2.97873 -0.00000 0.00000 -0.00000 -0.00000 -2.97873 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.030584D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962971 7.948298 6.665641 2 9 0 -2.010525 10.803496 2.889470 3 9 0 2.351581 9.527648 -0.056472 4 8 0 1.107004 8.410728 4.443503 5 7 0 1.133762 11.171689 5.057070 6 7 0 2.183352 10.902691 5.859227 7 7 0 2.699760 12.558005 4.411452 8 7 0 -0.483233 7.355962 6.490840 9 7 0 3.712845 4.223784 12.038463 10 6 0 3.095154 11.758138 5.437190 11 6 0 1.460178 12.154677 4.198912 12 6 0 -0.086814 10.393296 5.138230 13 6 0 -0.044896 9.172975 4.183262 14 6 0 -1.330332 8.308390 4.366554 15 6 0 -1.303941 7.079810 3.447388 16 6 0 -1.463455 7.861271 5.799183 17 6 0 -2.194622 7.256401 8.036307 18 6 0 -0.876044 7.013176 7.769884 19 6 0 2.938082 4.697216 11.319822 20 6 0 0.107403 6.424092 8.696801 21 6 0 -0.143053 6.371279 10.074290 22 6 0 0.779556 5.802822 10.938210 23 6 0 1.975703 5.284895 10.427238 24 6 0 2.242338 5.339672 9.054890 25 6 0 1.310076 5.907221 8.199056 26 6 0 0.061692 9.664240 2.744581 27 6 0 1.175936 9.352365 1.966551 28 6 0 1.266818 9.841261 0.672425 29 6 0 0.287970 10.639859 0.103565 30 6 0 -0.828558 10.957005 0.870746 31 6 0 -0.919290 10.467355 2.162874 32 1 0 4.076018 11.811304 5.887856 33 1 0 0.771411 12.538902 3.458882 34 1 0 0.972243 7.973963 5.304233 35 1 0 -2.195429 8.928856 4.119158 36 1 0 -2.751104 7.052114 8.938941 37 1 0 -1.057151 6.791651 10.479498 38 1 0 0.584298 5.765078 12.003822 39 1 0 3.171262 4.936950 8.667236 40 1 0 1.505689 5.947096 7.133794 41 1 0 1.965940 8.735294 2.374552 42 1 0 0.401513 11.001134 -0.911379 43 1 0 -1.627578 11.577908 0.483170 44 1 0 -0.935365 11.038203 4.904215 45 1 0 -0.170921 10.053447 6.171989 46 1 0 -0.416208 6.479060 3.655970 47 1 0 -2.191982 6.465907 3.611656 48 1 0 -1.283472 7.386422 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828952 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660090 4.226032 4.800651 0.000000 5 N 5.455361 3.836743 5.507655 2.828442 0.000000 6 N 5.988605 5.139835 6.075733 3.061483 1.348130 7 N 7.641812 5.251811 5.409865 4.442725 2.188846 8 N 2.555487 5.214209 7.457861 2.798746 4.385218 9 N 9.343754 12.639369 13.276726 9.055624 10.181595 10 C 7.261189 5.785342 5.975643 4.018123 2.082180 11 C 6.583511 3.947925 5.079781 3.768515 1.345083 12 C 4.072258 2.987616 5.803451 2.416283 1.449926 13 C 4.022090 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882706 2.440696 3.840188 15 C 3.723413 3.830975 5.624215 2.928522 5.027618 16 C 1.734033 4.174015 7.184707 2.957538 4.272602 17 C 1.716917 6.253455 9.556128 5.014125 5.939989 18 C 2.539502 6.282676 8.831307 4.117092 5.356483 19 C 8.188611 11.525893 12.373242 8.026630 9.186752 20 C 3.984471 7.575612 9.554485 4.799633 6.069656 21 C 4.696574 8.646019 10.900376 6.117823 7.060218 22 C 6.071608 9.877930 11.714462 7.006398 7.971072 23 C 6.755281 10.156915 11.315936 6.806656 8.012609 24 C 6.293542 9.271063 10.028359 5.655551 7.157089 25 C 4.977578 7.949315 9.074468 4.518071 6.133333 26 C 5.240969 2.369173 3.620518 2.355908 2.961308 27 C 6.417429 3.620924 2.346378 2.650796 3.586506 28 C 7.575821 4.072120 1.344007 4.036458 4.583978 29 C 7.802177 3.615401 2.349706 4.947211 5.053259 30 C 6.869414 2.344324 3.607781 4.795260 4.628402 31 C 5.549522 1.353413 4.062899 3.679246 3.617662 32 H 8.066916 6.859447 6.597258 4.739739 3.123490 33 H 6.730717 3.327917 4.891043 4.257220 2.134192 34 H 4.164132 4.768044 5.749232 0.974567 3.211328 35 H 2.834642 2.249577 6.202397 3.358529 4.122316 36 H 2.452739 7.156635 10.634055 6.077812 6.865275 37 H 4.417634 8.637844 11.406656 6.613488 7.306679 38 H 6.770948 10.732668 12.756603 8.026899 8.819904 39 H 7.120632 9.728816 9.891889 5.845358 7.487100 40 H 4.918627 7.345928 8.076869 3.669618 5.634490 41 H 6.582323 4.511638 2.585811 2.263553 3.718124 42 H 8.834636 4.505934 2.589361 5.990215 6.015619 43 H 7.292482 2.556686 4.508712 5.761354 5.358225 44 H 4.094060 2.295704 6.139561 3.359636 2.079054 45 H 3.531415 3.836880 6.740415 2.705417 2.048342 46 H 4.207467 4.672271 5.544075 2.582968 5.136755 47 H 3.481196 4.401040 6.593435 3.918878 5.940890 48 H 4.619399 3.527797 4.881479 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482064 6.443334 0.000000 9 N 9.226598 11.342701 7.628481 0.000000 10 C 1.319579 1.359508 5.770112 10.036176 0.000000 11 C 2.201611 1.320761 5.661929 11.376824 2.088952 12 C 2.435770 3.602661 3.348448 10.005674 3.475211 13 C 3.281138 4.363901 2.969612 10.015952 4.256210 14 C 4.615673 5.856866 2.477355 10.048672 5.712438 15 C 5.708993 6.853442 3.164241 10.350439 6.722954 16 C 4.749005 6.427866 1.301753 8.885607 6.008122 17 C 6.099325 8.074748 2.308079 7.753205 7.416386 18 C 5.304606 7.403416 1.381215 6.859983 6.612605 19 C 8.300339 10.467778 6.487942 1.157946 9.191662 20 C 5.693790 7.918928 2.466475 5.385839 6.928476 21 C 6.611552 8.855783 3.731814 4.830907 7.810694 22 C 7.333170 9.587400 4.877087 3.508290 8.431430 23 C 7.243582 9.466365 5.082412 2.596086 8.249644 24 C 6.415834 8.595061 4.250707 3.508462 7.416991 25 C 5.584992 7.778823 2.869287 4.832008 6.711754 26 C 3.966891 4.255789 4.433909 11.371267 4.564696 27 C 4.309445 4.309954 5.216096 11.583680 4.638585 28 C 5.373042 4.838837 6.564553 12.912239 5.451625 29 C 6.065410 5.296594 7.223297 13.976322 6.130121 30 C 5.827478 5.248698 6.683728 13.808639 6.073693 31 C 4.845506 4.745992 5.348103 12.568457 5.338823 32 H 2.099663 2.152073 6.403159 9.774063 1.080750 33 H 3.229925 2.150880 6.134311 12.304569 3.150092 34 H 3.217492 4.979439 1.976960 8.180745 4.341015 35 H 5.108579 6.100740 3.321218 10.943528 6.142663 36 H 6.975704 8.973568 3.350934 7.706434 8.281767 37 H 6.982007 9.175315 4.069057 5.637124 8.205639 38 H 8.167502 10.404956 5.836395 3.487778 9.238064 39 H 6.667154 8.741538 4.893225 3.488135 7.547688 40 H 5.161557 7.248522 2.520735 5.647754 6.258840 41 H 4.109481 4.393242 4.984460 10.807246 4.448872 42 H 7.001839 6.003193 8.298368 14.986520 6.937801 43 H 6.624280 5.926031 7.431450 14.701294 6.846824 44 H 3.264476 3.970736 4.034935 10.905946 4.128856 45 H 2.522228 4.196797 2.734160 9.136965 3.756747 46 H 5.583956 6.872669 2.968154 9.612572 6.585672 47 H 6.624211 7.853819 3.464350 10.531152 7.700266 48 H 6.029488 6.830850 4.169261 11.308432 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956882 2.518746 1.506673 2.483358 17 C 7.216389 4.762543 4.810461 3.914174 4.677891 18 C 6.681677 4.355882 4.268419 3.669688 4.344135 19 C 10.416586 8.933499 8.936502 8.922324 9.254551 20 C 7.409494 5.334392 5.286927 4.936466 5.475234 21 C 8.398696 6.367454 6.524059 6.143311 6.765020 22 C 9.285873 7.447337 7.593878 7.342762 7.879344 23 C 9.287180 7.636972 7.628055 7.536795 7.918086 24 C 8.404557 6.804726 6.607451 6.599829 6.859172 25 C 7.419864 5.607569 5.350486 5.236930 5.548549 26 C 3.205171 2.506618 1.523976 2.531176 3.006355 27 C 3.594047 3.568980 2.537009 3.623710 3.675211 28 C 4.222013 4.698986 3.806990 4.768802 4.683464 29 C 4.521130 5.054612 4.348158 5.121301 5.137050 30 C 4.213006 4.367994 3.843130 4.414478 4.679500 31 C 3.557299 3.090509 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181540 6.619168 7.568810 33 H 1.081515 2.856638 3.538438 4.810241 5.840283 34 H 4.351802 2.646192 1.931004 2.508571 3.070569 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138730 5.719034 5.868399 4.950106 5.679102 37 H 8.633930 6.514795 6.807199 6.304222 7.042337 38 H 10.124759 8.307054 8.553994 8.274183 8.860391 39 H 8.659636 7.269158 6.956551 7.080029 7.201812 40 H 6.866561 5.127088 4.638561 4.612628 4.771440 41 H 3.908486 3.821084 2.739791 3.875013 3.818865 42 H 5.344765 6.099647 5.431097 6.173065 6.106080 43 H 4.865556 5.044486 4.688205 5.085152 5.396686 44 H 2.735432 1.091195 2.189015 2.810153 4.234037 45 H 3.311900 1.091434 2.178565 2.765692 4.189236 46 H 6.002352 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710260 3.502132 2.169575 1.092006 48 H 5.788159 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400474 26 C 3.861005 6.236265 5.758573 10.318900 6.777136 27 C 4.886595 7.252286 6.584915 10.595246 7.417062 28 C 6.136644 8.537554 7.934977 11.942420 8.798404 29 C 6.574809 8.974377 8.560386 12.966978 9.573349 30 C 5.854584 8.179600 7.946959 12.749734 9.092330 31 C 4.506721 6.814243 6.585726 11.490149 7.752050 32 H 6.804145 8.042631 7.147516 9.022826 7.256868 33 H 5.687870 7.593088 7.199479 11.312863 8.078837 34 H 2.488031 4.243601 3.227803 7.126633 3.828781 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405600 39 H 6.185304 5.879680 4.636446 2.673585 3.405832 40 H 3.776383 4.027544 2.685849 4.597476 2.150748 41 H 4.924710 7.180033 6.336575 9.862504 6.983312 42 H 7.639928 10.041117 9.638480 13.991992 10.646734 43 H 6.488476 8.720483 8.631210 13.624323 9.850671 44 H 3.342566 5.069295 4.941298 9.816910 6.063093 45 H 2.572015 3.923584 3.506240 8.053278 4.429939 46 H 2.756918 4.791071 4.173849 8.553412 5.068251 47 H 2.695008 4.494710 4.395686 9.426645 5.581005 48 H 3.437686 5.711737 5.399022 10.228912 6.520755 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038043 9.086332 9.047946 7.954690 6.739803 27 C 8.738537 9.656450 9.421633 8.214832 7.122579 28 C 10.120454 11.042317 10.789781 9.564605 8.492863 29 C 10.854580 11.875526 11.751694 10.584789 9.432897 30 C 10.305534 11.423899 11.461381 10.390623 9.153043 31 C 8.942644 10.082186 10.175392 9.153628 7.886722 32 H 8.057336 8.513201 8.222611 7.434683 6.917389 33 H 9.090623 10.065544 10.130593 9.236224 8.169369 34 H 5.154214 6.040917 5.872240 4.756055 3.572891 35 H 6.798312 8.069826 8.394562 7.545692 6.169636 36 H 2.924805 4.245394 5.261254 5.280186 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129246 8.760771 7.498904 6.507918 42 H 11.933861 12.945197 12.795222 11.608932 10.477283 43 H 11.013736 12.184161 12.307320 11.285664 10.016057 44 H 7.009823 8.170634 8.489915 7.732991 6.498073 45 H 5.365360 6.456631 6.741975 6.029478 4.847013 46 H 6.425034 7.410679 7.279927 6.124901 4.893535 47 H 6.780317 7.933984 8.075676 7.110583 5.798342 48 H 7.825465 8.926274 8.915596 7.805035 6.523245 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532168 5.462005 6.242868 7.012819 7.067963 33 H 3.045917 3.541851 3.909864 3.885644 3.429394 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287326 8.326285 9.605120 10.008584 9.167341 37 H 8.326615 9.165926 10.529940 11.148006 10.475235 38 H 10.060324 10.675461 12.061578 12.863414 12.365179 39 H 8.191125 8.269002 9.570589 10.685177 10.631316 40 H 5.930217 6.197176 7.547905 8.539847 8.353063 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991179 4.918366 4.970057 4.035700 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347295 3.693906 4.799846 5.516131 5.289565 47 H 4.007517 4.730844 5.656447 5.989887 5.435207 48 H 2.667807 3.178177 3.938528 4.280686 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374543 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434303 4.969832 4.927912 0.000000 35 H 2.796883 7.125156 4.719166 3.514309 0.000000 36 H 7.806056 8.863894 8.517277 5.284337 5.202043 37 H 9.093737 8.522295 9.255462 5.683280 6.805678 38 H 11.009834 9.281918 10.905764 7.064995 8.938921 39 H 9.467033 7.469958 9.522389 5.036757 8.088368 40 H 7.143060 6.522875 7.582614 2.782094 5.628250 41 H 3.371854 5.124215 4.131598 3.185921 4.516426 42 H 3.388285 7.770970 4.647659 6.937098 6.028660 43 H 2.134573 7.861051 3.941258 6.556686 4.534350 44 H 2.800192 5.165191 2.693356 3.631604 2.579423 45 H 4.099314 4.605137 3.798213 2.526673 3.094746 46 H 4.288231 7.320809 6.178265 2.622842 3.062951 47 H 4.441881 8.546472 6.759164 3.892476 2.514695 48 H 3.111371 7.776526 5.647432 3.724594 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304482 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294614 4.960210 4.302439 0.000000 40 H 4.753936 4.298274 4.959765 2.479107 0.000000 41 H 8.256804 8.866058 10.171232 7.448361 5.535003 42 H 11.070798 12.231089 13.937436 11.670291 9.564900 43 H 9.656355 11.097757 13.092242 11.580592 9.260356 44 H 5.955236 7.009409 8.973273 8.261355 6.070349 45 H 4.829221 5.475341 7.278100 6.601135 4.538524 46 H 5.804301 6.860689 8.437856 6.353017 4.008982 47 H 5.388527 6.968587 8.867206 7.527348 5.132970 48 H 6.710721 8.105308 9.917957 8.070483 5.680436 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522393 6.479082 6.126363 4.755357 4.377985 47 H 4.895800 6.910308 6.019845 4.914844 4.848756 48 H 3.518343 5.183177 4.621490 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866996713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000003 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1362 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2773 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000107 -0.000002852 -0.000001184 2 9 -0.000000984 -0.000001322 -0.000000236 3 9 0.000001019 0.000002824 0.000000888 4 8 0.000000417 0.000000892 0.000000209 5 7 -0.000001992 0.000000680 0.000000761 6 7 -0.000002038 0.000001439 0.000001209 7 7 -0.000002914 0.000002061 0.000001601 8 7 0.000000648 -0.000001024 -0.000000569 9 7 0.000001322 0.000001262 0.000000182 10 6 -0.000002595 0.000002224 0.000001627 11 6 -0.000002445 0.000001266 0.000001173 12 6 -0.000001410 -0.000000238 0.000000217 13 6 -0.000000046 -0.000000094 -0.000000002 14 6 0.000000472 -0.000001093 -0.000000605 15 6 0.000001851 -0.000000875 -0.000000881 16 6 0.000000322 -0.000001422 -0.000000802 17 6 0.000000222 -0.000002517 -0.000001154 18 6 0.000000411 -0.000001503 -0.000000598 19 6 0.000001079 0.000000821 -0.000000034 20 6 0.000000636 -0.000000893 -0.000000541 21 6 0.000000231 -0.000001389 -0.000000614 22 6 0.000000418 -0.000000836 -0.000000442 23 6 0.000000988 0.000000232 -0.000000151 24 6 0.000001394 0.000000692 -0.000000033 25 6 0.000001180 0.000000183 -0.000000251 26 6 -0.000000096 0.000000350 0.000000168 27 6 0.000000441 0.000001467 0.000000493 28 6 0.000000543 0.000001790 0.000000579 29 6 0.000000021 0.000001118 0.000000468 30 6 -0.000000472 0.000000072 0.000000164 31 6 -0.000000414 -0.000000322 0.000000024 32 1 -0.000002780 0.000002893 0.000001942 33 1 -0.000002562 0.000000762 0.000001043 34 1 0.000000472 0.000000518 0.000000073 35 1 0.000000122 -0.000001733 -0.000000747 36 1 0.000000056 -0.000003185 -0.000001324 37 1 -0.000000248 -0.000002196 -0.000000840 38 1 0.000000076 -0.000001218 -0.000000531 39 1 0.000001806 0.000001565 0.000000144 40 1 0.000001509 0.000000566 -0.000000182 41 1 0.000000856 0.000001977 0.000000576 42 1 0.000000107 0.000001450 0.000000554 43 1 -0.000000807 -0.000000489 0.000000024 44 1 -0.000001852 -0.000000881 0.000000145 45 1 -0.000001456 -0.000000586 0.000000185 46 1 0.000002229 -0.000000214 -0.000000682 47 1 0.000002253 -0.000001610 -0.000001270 48 1 0.000001905 -0.000000615 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003185 RMS 0.000001225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000055 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 43 DE= -2.73D-11 DEPred=-2.03D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00147 0.00256 0.00305 0.00334 0.00521 Eigenvalues --- 0.00724 0.00988 0.01100 0.01483 0.01641 Eigenvalues --- 0.01744 0.01807 0.01905 0.02074 0.02101 Eigenvalues --- 0.02149 0.02158 0.02181 0.02195 0.02203 Eigenvalues --- 0.02209 0.02212 0.02227 0.02233 0.02244 Eigenvalues --- 0.02261 0.02266 0.02281 0.02295 0.02383 Eigenvalues --- 0.02489 0.02680 0.02789 0.03585 0.04517 Eigenvalues --- 0.04788 0.04962 0.05160 0.05482 0.05569 Eigenvalues --- 0.05663 0.05884 0.06758 0.06984 0.07426 Eigenvalues --- 0.07702 0.08510 0.08712 0.09409 0.12763 Eigenvalues --- 0.14659 0.15532 0.15786 0.15935 0.15986 Eigenvalues --- 0.15993 0.15998 0.16002 0.16003 0.16012 Eigenvalues --- 0.16015 0.16055 0.16444 0.17589 0.18043 Eigenvalues --- 0.18940 0.20045 0.20876 0.22012 0.22242 Eigenvalues --- 0.22497 0.22925 0.22952 0.23588 0.24019 Eigenvalues --- 0.24160 0.24647 0.24792 0.24828 0.24964 Eigenvalues --- 0.25121 0.25251 0.25896 0.26054 0.26508 Eigenvalues --- 0.27796 0.29284 0.30328 0.30692 0.30973 Eigenvalues --- 0.33287 0.33660 0.34430 0.34550 0.34614 Eigenvalues --- 0.34663 0.34699 0.34953 0.35390 0.35489 Eigenvalues --- 0.35497 0.35534 0.35548 0.35586 0.35642 Eigenvalues --- 0.35745 0.35850 0.36151 0.36194 0.37606 Eigenvalues --- 0.39163 0.39557 0.39956 0.41935 0.42548 Eigenvalues --- 0.43117 0.43810 0.45622 0.45841 0.46437 Eigenvalues --- 0.46659 0.46951 0.47093 0.47275 0.47624 Eigenvalues --- 0.48074 0.49269 0.50052 0.51150 0.52376 Eigenvalues --- 0.53240 0.53656 0.54152 0.56136 0.60116 Eigenvalues --- 0.65524 0.68380 1.30252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.65661799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46669789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86842 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.880156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962933 7.948403 6.665677 2 9 0 -2.010536 10.803462 2.889445 3 9 0 2.351616 9.527666 -0.056452 4 8 0 1.107020 8.410756 4.443520 5 7 0 1.133723 11.171725 5.057063 6 7 0 2.183316 10.902757 5.859226 7 7 0 2.699693 12.558071 4.411442 8 7 0 -0.483229 7.355939 6.490836 9 7 0 3.712812 4.223664 12.038430 10 6 0 3.095101 11.758220 5.437186 11 6 0 1.460121 12.154715 4.198900 12 6 0 -0.086837 10.393308 5.138223 13 6 0 -0.044891 9.172981 4.183264 14 6 0 -1.330314 8.308376 4.366554 15 6 0 -1.303890 7.079782 3.447407 16 6 0 -1.463441 7.861281 5.799189 17 6 0 -2.194590 7.256500 8.036342 18 6 0 -0.876030 7.013201 7.769896 19 6 0 2.938057 4.697121 11.319797 20 6 0 0.107408 6.424086 8.696804 21 6 0 -0.143017 6.371323 10.074300 22 6 0 0.779583 5.802837 10.938212 23 6 0 1.975687 5.284831 10.427223 24 6 0 2.242290 5.339557 9.054866 25 6 0 1.310039 5.907136 8.199042 26 6 0 0.061700 9.664237 2.744580 27 6 0 1.175956 9.352376 1.966562 28 6 0 1.266841 9.841265 0.672433 29 6 0 0.287984 10.639843 0.103560 30 6 0 -0.828556 10.956976 0.870730 31 6 0 -0.919290 10.467333 2.162860 32 1 0 4.075962 11.811410 5.887856 33 1 0 0.771348 12.538921 3.458865 34 1 0 0.972251 7.973975 5.304241 35 1 0 -2.195419 8.928823 4.119138 36 1 0 -2.751062 7.052261 8.938993 37 1 0 -1.057081 6.791757 10.479521 38 1 0 0.584350 5.765133 12.003830 39 1 0 3.171182 4.936773 8.667199 40 1 0 1.505626 5.946973 7.133773 41 1 0 1.965967 8.735321 2.374574 42 1 0 0.401531 11.001113 -0.911385 43 1 0 -1.627582 11.577863 0.483143 44 1 0 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6.253428 9.556123 5.014110 5.939929 18 C 2.539502 6.282673 8.831305 4.117089 5.356481 19 C 8.188611 11.525919 12.373242 8.026641 9.186836 20 C 3.984472 7.575621 9.554484 4.799636 6.069688 21 C 4.696576 8.646018 10.900359 6.117807 7.060212 22 C 6.071609 9.877938 11.714447 7.006388 7.971090 23 C 6.755281 10.156937 11.315936 6.806665 8.012681 24 C 6.293541 9.271096 10.028376 5.655583 7.157202 25 C 4.977576 7.949342 9.074486 4.518105 6.133434 26 C 5.240943 2.369173 3.620518 2.355908 2.961306 27 C 6.417415 3.620925 2.346378 2.650796 3.586504 28 C 7.575809 4.072120 1.344007 4.036458 4.583975 29 C 7.802159 3.615401 2.349706 4.947211 5.053253 30 C 6.869388 2.344324 3.607781 4.795260 4.628395 31 C 5.549490 1.353413 4.062898 3.679246 3.617657 32 H 8.066838 6.859439 6.597246 4.739744 3.123490 33 H 6.730628 3.327903 4.891048 4.257225 2.134192 34 H 4.164113 4.768045 5.749229 0.974567 3.211352 35 H 2.834636 2.249577 6.202394 3.358529 4.122317 36 H 2.452739 7.156600 10.634048 6.077794 6.865196 37 H 4.417636 8.637830 11.406627 6.613455 7.306626 38 H 6.770950 10.732670 12.756578 8.026879 8.819899 39 H 7.120630 9.728858 9.891920 5.845408 7.487253 40 H 4.918623 7.345965 8.076905 3.669684 5.634632 41 H 6.582314 4.511638 2.585812 2.263553 3.718124 42 H 8.834621 4.505934 2.589361 5.990215 6.015612 43 H 7.292452 2.556685 4.508712 5.761354 5.358218 44 H 4.093960 2.295705 6.139565 3.359635 2.079054 45 H 3.531322 3.836883 6.740413 2.705412 2.048342 46 H 4.207515 4.672283 5.544093 2.582965 5.136755 47 H 3.481279 4.401050 6.593443 3.918876 5.940890 48 H 4.619445 3.527816 4.881484 3.307967 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482110 6.443373 0.000000 9 N 9.226711 11.342826 7.628480 0.000000 10 C 1.319579 1.359508 5.770156 10.036310 0.000000 11 C 2.201611 1.320761 5.661964 11.376925 2.088952 12 C 2.435770 3.602660 3.348477 10.005733 3.475212 13 C 3.281139 4.363902 2.969625 10.015973 4.256211 14 C 4.615677 5.856866 2.477351 10.048666 5.712441 15 C 5.708993 6.853444 3.164207 10.350381 6.722955 16 C 4.749002 6.427859 1.301754 8.885606 6.008119 17 C 6.099268 8.074686 2.308079 7.753206 7.416328 18 C 5.304611 7.403417 1.381215 6.859983 6.612610 19 C 8.300445 10.467890 6.487941 1.157946 9.191784 20 C 5.693833 7.918967 2.466474 5.385839 6.928521 21 C 6.611548 8.855779 3.731813 4.830907 7.810691 22 C 7.333194 9.587426 4.877086 3.508290 8.431458 23 C 7.243673 9.466459 5.082411 2.596086 8.249747 24 C 6.415979 8.595205 4.250706 3.508462 7.417151 25 C 5.585121 7.778945 2.869287 4.832008 6.711891 26 C 3.966888 4.255786 4.433917 11.371284 4.564693 27 C 4.309441 4.309953 5.216101 11.583689 4.638581 28 C 5.373035 4.838831 6.564556 12.912246 5.451616 29 C 6.065401 5.296582 7.223302 13.976334 6.130109 30 C 5.827470 5.248685 6.683735 13.808658 6.073681 31 C 4.845501 4.745982 5.348112 12.568478 5.338815 32 H 2.099663 2.152073 6.403205 9.774217 1.080750 33 H 3.229925 2.150880 6.134339 12.304659 3.150092 34 H 3.217522 4.979467 1.976967 8.180758 4.341046 35 H 5.108584 6.100738 3.321221 10.943532 6.142666 36 H 6.975627 8.973483 3.350934 7.706435 8.281687 37 H 6.981949 9.175255 4.069056 5.637125 8.205578 38 H 8.167498 10.404953 5.836393 3.487778 9.238061 39 H 6.667350 8.741737 4.893224 3.488135 7.547908 40 H 5.161737 7.248690 2.520734 5.647754 6.259028 41 H 4.109479 4.393245 4.984463 10.807249 4.448872 42 H 7.001829 6.003179 8.298372 14.986531 6.937787 43 H 6.624272 5.926015 7.431457 14.701316 6.846810 44 H 3.264476 3.970735 4.034958 10.906005 4.128856 45 H 2.522229 4.196797 2.734196 9.137028 3.756748 46 H 5.583956 6.872675 2.968109 9.612495 6.585675 47 H 6.624213 7.853820 3.464310 10.531078 7.700268 48 H 6.029486 6.830852 4.169232 11.308371 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754888 2.547283 1.559952 0.000000 15 C 5.827473 3.914017 2.551087 1.534592 0.000000 16 C 5.435229 2.956870 2.518741 1.506672 2.483359 17 C 7.216327 4.762487 4.810438 3.914174 4.677915 18 C 6.681674 4.355875 4.268416 3.669686 4.344123 19 C 10.416678 8.933554 8.936521 8.922318 9.254497 20 C 7.409526 5.334412 5.286933 4.936462 5.475204 21 C 8.398690 6.367447 6.524050 6.143307 6.765002 22 C 9.285893 7.447347 7.593876 7.342757 7.879314 23 C 9.287256 7.637020 7.628072 7.536789 7.918037 24 C 8.404676 6.804802 6.607485 6.599823 6.859109 25 C 7.419966 5.607639 5.350519 5.236925 5.548491 26 C 3.205170 2.506618 1.523976 2.531177 3.006361 27 C 3.594049 3.568980 2.537009 3.623711 3.675217 28 C 4.222011 4.698986 3.806990 4.768803 4.683474 29 C 4.521123 5.054612 4.348157 5.121303 5.137063 30 C 4.212996 4.367993 3.843130 4.414479 4.679513 31 C 3.557290 3.090508 2.553811 3.112282 3.643279 32 H 3.132580 4.461151 5.181542 6.619172 7.568812 33 H 1.081515 2.856637 3.538439 4.810238 5.840286 34 H 4.351826 2.646205 1.931006 2.508563 3.070542 35 H 4.876034 2.762131 2.165294 1.092967 2.159861 36 H 8.138648 5.718964 5.868371 4.950107 5.679135 37 H 8.633876 6.514753 6.807174 6.304218 7.042336 38 H 10.124755 8.307049 8.553983 8.274177 8.860368 39 H 8.659799 7.269260 6.956599 7.080023 7.201735 40 H 6.866703 5.127188 4.638614 4.612622 4.771366 41 H 3.908491 3.821084 2.739791 3.875014 3.818867 42 H 5.344757 6.099647 5.431096 6.173067 6.106093 43 H 4.865544 5.044485 4.688204 5.085154 5.396700 44 H 2.735431 1.091195 2.189015 2.810149 4.234038 45 H 3.311900 1.091435 2.178565 2.765692 4.189233 46 H 6.002358 4.198430 2.770035 2.164948 1.092005 47 H 6.785665 4.710258 3.502132 2.169575 1.092006 48 H 5.788163 4.239755 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608749 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401068 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315410 5.195672 4.263912 1.438140 2.789753 24 C 5.539944 4.939430 3.765123 2.454939 2.421185 25 C 4.155739 3.758946 2.487256 3.722055 1.400473 26 C 3.861002 6.236247 5.758570 10.318915 6.777140 27 C 4.886595 7.252275 6.584912 10.595254 7.417063 28 C 6.136644 8.537544 7.934974 11.942426 8.798404 29 C 6.574807 8.974364 8.560384 12.966989 9.573351 30 C 5.854581 8.179582 7.946956 12.749752 9.092335 31 C 4.506717 6.814222 6.585723 11.490168 7.752056 32 H 6.804144 8.042576 7.147525 9.022966 7.256919 33 H 5.687857 7.593026 7.199473 11.312944 8.078863 34 H 2.488025 4.243586 3.227798 7.126645 3.828784 35 H 2.120851 4.259243 4.328791 9.803539 5.703661 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818145 2.734783 2.724681 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673666 3.405600 39 H 6.185302 5.879679 4.636446 2.673585 3.405832 40 H 3.776381 4.027541 2.685848 4.597476 2.150748 41 H 4.924711 7.180025 6.336572 9.862506 6.983311 42 H 7.639926 10.041105 9.638478 13.992002 10.646736 43 H 6.488472 8.720463 8.631207 13.624344 9.850676 44 H 3.342547 5.069230 4.941287 9.816964 6.063109 45 H 2.572003 3.923518 3.506233 8.053338 4.429963 46 H 2.756917 4.791093 4.173830 8.553339 5.068208 47 H 2.695012 4.494753 4.395676 9.426576 5.580970 48 H 3.437687 5.711759 5.399011 10.228856 6.520726 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038034 9.086328 9.047958 7.954718 6.739830 27 C 8.738523 9.656440 9.421639 8.214855 7.122602 28 C 10.120440 11.042306 10.789786 9.564626 8.492883 29 C 10.854570 11.875520 11.751703 10.584811 9.432917 30 C 10.305527 11.423898 11.461395 10.390649 9.153066 31 C 8.942638 10.082186 10.175408 9.153657 7.886748 32 H 8.057335 8.513234 8.222728 7.434863 6.917540 33 H 9.090616 10.065561 10.130660 9.236327 8.169457 34 H 5.154200 6.040909 5.872250 4.756085 3.572925 35 H 6.798317 8.069832 8.394567 7.545695 6.169639 36 H 2.924808 4.245396 5.261255 5.280185 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325988 9.129231 8.760772 7.498925 6.507941 42 H 11.933850 12.945190 12.795229 11.608953 10.477303 43 H 11.013731 12.184163 12.307336 11.285691 10.016079 44 H 7.009815 8.170645 8.489960 7.733061 6.498134 45 H 5.365353 6.456644 6.742028 6.029562 4.847091 46 H 6.425002 7.410634 7.279860 6.124818 4.893459 47 H 6.780303 7.933954 8.075614 7.110498 5.798264 48 H 7.825446 8.926244 8.915546 7.804973 6.523190 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532165 5.461999 6.242858 7.012805 7.067950 33 H 3.045917 3.541856 3.909867 3.885641 3.429386 34 H 3.199680 3.616848 5.002719 5.884060 5.638903 35 H 2.743142 4.022331 4.969866 5.021926 4.066187 36 H 7.287304 8.326271 9.605108 10.008568 9.167317 37 H 8.326591 9.165898 10.529913 11.147983 10.475216 38 H 10.060312 10.675441 12.061559 12.863400 12.365171 39 H 8.191167 8.269039 9.570624 10.685212 10.631354 40 H 5.930260 6.197219 7.547943 8.539882 8.353098 41 H 2.150819 1.082289 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746987 3.991182 4.918370 4.970061 4.035704 45 H 3.457270 4.471155 5.688348 6.113936 5.417757 46 H 3.347306 3.693919 4.799863 5.516150 5.289583 47 H 4.007522 4.730849 5.656456 5.989897 5.435218 48 H 2.667814 3.178180 3.938536 4.280700 3.910544 31 32 33 34 35 31 C 0.000000 32 H 6.374534 0.000000 33 H 2.971424 4.165303 0.000000 34 H 4.434302 4.969863 4.927931 0.000000 35 H 2.796880 7.125159 4.719160 3.514305 0.000000 36 H 7.806029 8.863815 8.517195 5.284320 5.202041 37 H 9.093717 8.522232 9.255412 5.683251 6.805684 38 H 11.009828 9.281916 10.905760 7.064980 8.938927 39 H 9.467074 7.470209 9.522531 5.036802 8.088370 40 H 7.143098 6.523079 7.582736 2.782160 5.628249 41 H 3.371854 5.124213 4.131607 3.185917 4.516423 42 H 3.388285 7.770953 4.647656 6.937096 6.028656 43 H 2.134573 7.861036 3.941246 6.556686 4.534347 44 H 2.800196 5.165191 2.693355 3.631614 2.579423 45 H 4.099316 4.605138 3.798213 2.526685 3.094754 46 H 4.288245 7.320812 6.178272 2.622808 3.062951 47 H 4.441889 8.546475 6.759164 3.892451 2.514694 48 H 3.111387 7.776524 5.647438 3.724566 2.483746 36 37 38 39 40 36 H 0.000000 37 H 2.304487 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753933 4.298273 4.959765 2.479108 0.000000 41 H 8.256794 8.866026 10.171207 7.448399 5.535050 42 H 11.070783 12.231066 13.937421 11.670325 9.564933 43 H 9.656328 11.097741 13.092238 11.580630 9.260388 44 H 5.955154 7.009368 8.973270 8.261449 6.070433 45 H 4.829139 5.475294 7.278096 6.601243 4.538632 46 H 5.804333 6.860675 8.437817 6.352919 4.008886 47 H 5.388584 6.968602 8.867188 7.527242 5.132866 48 H 6.710752 8.105305 9.917933 8.070406 5.680366 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967395 4.507339 0.000000 45 H 4.552384 7.169371 6.067001 1.778024 0.000000 46 H 3.522403 6.479102 6.126381 4.755356 4.377977 47 H 4.895803 6.910319 6.019857 4.914842 4.848753 48 H 3.518339 5.183192 4.621511 4.442047 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358672 0.0722450 0.0650782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866363598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000049 0.000030 -0.000027 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2384 2213. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2791 2672. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000002951 -0.000001199 2 9 -0.000000886 -0.000001396 -0.000000261 3 9 0.000001042 0.000002781 0.000000864 4 8 0.000000372 0.000000791 0.000000212 5 7 -0.000001696 0.000000797 0.000000983 6 7 -0.000002150 0.000001149 0.000001071 7 7 -0.000002735 0.000002292 0.000001570 8 7 0.000000567 -0.000000711 -0.000000547 9 7 0.000001384 0.000001234 0.000000251 10 6 -0.000002863 0.000002224 0.000001595 11 6 -0.000002430 0.000001121 0.000001106 12 6 -0.000001503 -0.000000140 0.000000396 13 6 -0.000000067 -0.000000073 -0.000000093 14 6 0.000000387 -0.000001117 -0.000000623 15 6 0.000001868 -0.000000786 -0.000000865 16 6 0.000000728 -0.000001601 -0.000000665 17 6 0.000000147 -0.000002695 -0.000001144 18 6 0.000000438 -0.000001417 -0.000000729 19 6 0.000000989 0.000000862 -0.000000123 20 6 0.000000629 -0.000000889 -0.000000592 21 6 0.000000143 -0.000001356 -0.000000560 22 6 0.000000480 -0.000000926 -0.000000364 23 6 0.000000989 0.000000242 -0.000000205 24 6 0.000001499 0.000000701 0.000000060 25 6 0.000001156 0.000000209 -0.000000298 26 6 -0.000000103 0.000000413 0.000000269 27 6 0.000000526 0.000001467 0.000000341 28 6 0.000000491 0.000001809 0.000000614 29 6 0.000000062 0.000001090 0.000000475 30 6 -0.000000436 0.000000108 0.000000103 31 6 -0.000000575 -0.000000276 0.000000101 32 1 -0.000002786 0.000002884 0.000001922 33 1 -0.000002619 0.000000783 0.000000990 34 1 0.000000512 0.000000525 0.000000160 35 1 0.000000126 -0.000001717 -0.000000769 36 1 0.000000013 -0.000003234 -0.000001321 37 1 -0.000000261 -0.000002249 -0.000000851 38 1 0.000000046 -0.000001241 -0.000000538 39 1 0.000001796 0.000001615 0.000000135 40 1 0.000001511 0.000000592 -0.000000171 41 1 0.000000840 0.000001955 0.000000548 42 1 0.000000086 0.000001448 0.000000549 43 1 -0.000000794 -0.000000486 0.000000023 44 1 -0.000001828 -0.000000903 0.000000166 45 1 -0.000001414 -0.000000525 0.000000111 46 1 0.000002228 -0.000000231 -0.000000672 47 1 0.000002244 -0.000001592 -0.000001267 48 1 0.000001894 -0.000000579 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003234 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000086 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 44 DE= 2.82D-11 DEPred=-3.88D-11 R=-7.27D-01 Trust test=-7.27D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00165 0.00252 0.00315 0.00387 0.00537 Eigenvalues --- 0.00728 0.00976 0.01087 0.01497 0.01636 Eigenvalues --- 0.01742 0.01807 0.01902 0.02069 0.02100 Eigenvalues --- 0.02149 0.02158 0.02179 0.02194 0.02202 Eigenvalues --- 0.02209 0.02213 0.02224 0.02233 0.02244 Eigenvalues --- 0.02261 0.02267 0.02274 0.02288 0.02378 Eigenvalues --- 0.02489 0.02660 0.02781 0.03592 0.04496 Eigenvalues --- 0.04781 0.05019 0.05145 0.05482 0.05575 Eigenvalues --- 0.05664 0.05877 0.06743 0.06974 0.07639 Eigenvalues --- 0.07683 0.08513 0.08713 0.09421 0.12758 Eigenvalues --- 0.14645 0.15596 0.15755 0.15942 0.15988 Eigenvalues --- 0.15994 0.15995 0.16002 0.16002 0.16008 Eigenvalues --- 0.16017 0.16035 0.16411 0.17567 0.18103 Eigenvalues --- 0.19032 0.20016 0.20620 0.22001 0.22022 Eigenvalues --- 0.22470 0.22941 0.22955 0.23570 0.23991 Eigenvalues --- 0.24107 0.24627 0.24775 0.24814 0.24969 Eigenvalues --- 0.25111 0.25200 0.25897 0.26063 0.26627 Eigenvalues --- 0.27629 0.29297 0.30353 0.30739 0.30976 Eigenvalues --- 0.33276 0.33893 0.34483 0.34531 0.34661 Eigenvalues --- 0.34675 0.34710 0.34956 0.35389 0.35487 Eigenvalues --- 0.35496 0.35538 0.35545 0.35586 0.35654 Eigenvalues --- 0.35747 0.35843 0.36149 0.36321 0.37900 Eigenvalues --- 0.38906 0.39587 0.39743 0.41938 0.42534 Eigenvalues --- 0.42954 0.43718 0.45659 0.45851 0.46361 Eigenvalues --- 0.46662 0.46982 0.47127 0.47282 0.47619 Eigenvalues --- 0.48084 0.49319 0.50097 0.51844 0.52488 Eigenvalues --- 0.53054 0.53644 0.54035 0.56145 0.60135 Eigenvalues --- 0.65441 0.68196 1.30087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.24221609D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46823 0.53177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 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-0.00000 0.00000 0.00000 3.14089 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 0.00000 0.00000 -3.13383 D99 3.13783 0.00000 -0.00000 0.00000 0.00000 3.13784 D100 0.00420 -0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 0.00000 -0.00000 -3.11103 D102 0.02612 -0.00000 -0.00000 0.00000 -0.00000 0.02612 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14025 0.00000 0.00000 -0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.821902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962953 7.948348 6.665659 2 9 0 -2.010532 10.803479 2.889458 3 9 0 2.351597 9.527656 -0.056462 4 8 0 1.107010 8.410742 4.443511 5 7 0 1.133744 11.171705 5.057066 6 7 0 2.183333 10.902722 5.859229 7 7 0 2.699734 12.558030 4.411445 8 7 0 -0.483231 7.355953 6.490839 9 7 0 3.712831 4.223728 12.038447 10 6 0 3.095130 11.758174 5.437191 11 6 0 1.460156 12.154690 4.198903 12 6 0 -0.086825 10.393303 5.138225 13 6 0 -0.044894 9.172979 4.183263 14 6 0 -1.330324 8.308385 4.366555 15 6 0 -1.303919 7.079798 3.447398 16 6 0 -1.463449 7.861277 5.799187 17 6 0 -2.194607 7.256448 8.036324 18 6 0 -0.876037 7.013189 7.769891 19 6 0 2.938071 4.697172 11.319810 20 6 0 0.107406 6.424090 8.696803 21 6 0 -0.143039 6.371293 10.074295 22 6 0 0.779566 5.802822 10.938210 23 6 0 1.975696 5.284865 10.427231 24 6 0 2.242320 5.339626 9.054880 25 6 0 1.310062 5.907190 8.199051 26 6 0 0.061694 9.664238 2.744580 27 6 0 1.175945 9.352370 1.966557 28 6 0 1.266828 9.841263 0.672429 29 6 0 0.287975 10.639850 0.103562 30 6 0 -0.828558 10.956990 0.870738 31 6 0 -0.919291 10.467344 2.162867 32 1 0 4.075992 11.811351 5.887861 33 1 0 0.771389 12.538904 3.458867 34 1 0 0.972245 7.973969 5.304237 35 1 0 -2.195425 8.928843 4.119150 36 1 0 -2.751084 7.052184 8.938966 37 1 0 -1.057124 6.791688 10.479508 38 1 0 0.584317 5.765090 12.003824 39 1 0 3.171231 4.936881 8.667220 40 1 0 1.505666 5.947052 7.133786 41 1 0 1.965952 8.735307 2.374562 42 1 0 0.401520 11.001123 -0.911383 43 1 0 -1.627581 11.577885 0.483156 44 1 0 -0.935381 11.038202 4.904207 45 1 0 -0.170931 10.053457 6.171986 46 1 0 -0.416183 6.479057 3.655989 47 1 0 -2.191956 6.465890 3.611665 48 1 0 -1.283446 7.386404 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828931 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660080 4.226031 4.800651 0.000000 5 N 5.455321 3.836742 5.507653 2.828442 0.000000 6 N 5.988566 5.139834 6.075732 3.061486 1.348130 7 N 7.641772 5.251809 5.409858 4.442724 2.188846 8 N 2.555487 5.214214 7.457862 2.798750 4.385235 9 N 9.343754 12.639383 13.276725 9.055630 10.181638 10 C 7.261149 5.785341 5.975639 4.018124 2.082180 11 C 6.583472 3.947923 5.079774 3.768513 1.345083 12 C 4.072220 2.987615 5.803450 2.416282 1.449926 13 C 4.022074 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723436 3.830978 5.624219 2.928520 5.027618 16 C 1.734032 4.174012 7.184707 2.957537 4.272598 17 C 1.716917 6.253442 9.556126 5.014117 5.939961 18 C 2.539502 6.282675 8.831306 4.117090 5.356482 19 C 8.188612 11.525905 12.373241 8.026635 9.186792 20 C 3.984472 7.575616 9.554484 4.799634 6.069671 21 C 4.696575 8.646021 10.900370 6.117818 7.060220 22 C 6.071608 9.877936 11.714456 7.006396 7.971085 23 C 6.755281 10.156926 11.315936 6.806660 8.012643 24 C 6.293542 9.271077 10.028364 5.655564 7.157136 25 C 4.977578 7.949325 9.074473 4.518084 6.133374 26 C 5.240957 2.369173 3.620518 2.355908 2.961307 27 C 6.417423 3.620924 2.346378 2.650796 3.586504 28 C 7.575816 4.072120 1.344007 4.036458 4.583976 29 C 7.802169 3.615401 2.349706 4.947211 5.053256 30 C 6.869402 2.344325 3.607781 4.795260 4.628400 31 C 5.549507 1.353413 4.062899 3.679245 3.617661 32 H 8.066877 6.859446 6.597255 4.739740 3.123490 33 H 6.730678 3.327913 4.891034 4.257216 2.134192 34 H 4.164122 4.768044 5.749231 0.974567 3.211338 35 H 2.834639 2.249575 6.202397 3.358529 4.122316 36 H 2.452738 7.156618 10.634052 6.077803 6.865238 37 H 4.417635 8.637842 11.406646 6.613477 7.306664 38 H 6.770949 10.732673 12.756594 8.026893 8.819909 39 H 7.120632 9.728832 9.891898 5.845377 7.487162 40 H 4.918626 7.345941 8.076880 3.669642 5.634545 41 H 6.582319 4.511638 2.585811 2.263553 3.718123 42 H 8.834629 4.505935 2.589361 5.990215 6.015616 43 H 7.292468 2.556686 4.508712 5.761354 5.358223 44 H 4.094015 2.295704 6.139561 3.359636 2.079055 45 H 3.531371 3.836880 6.740414 2.705415 2.048341 46 H 4.207489 4.672274 5.544084 2.582967 5.136755 47 H 3.481235 4.401042 6.593440 3.918877 5.940889 48 H 4.619420 3.527802 4.881482 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482083 6.443350 0.000000 9 N 9.226649 11.342756 7.628481 0.000000 10 C 1.319579 1.359508 5.770130 10.036235 0.000000 11 C 2.201611 1.320761 5.661944 11.376869 2.088952 12 C 2.435769 3.602660 3.348463 10.005703 3.475211 13 C 3.281139 4.363900 2.969618 10.015962 4.256210 14 C 4.615675 5.856865 2.477353 10.048670 5.712438 15 C 5.708993 6.853440 3.164226 10.350413 6.722954 16 C 4.749001 6.427862 1.301754 8.885606 6.008118 17 C 6.099296 8.074719 2.308079 7.753206 7.416356 18 C 5.304606 7.403415 1.381215 6.859983 6.612605 19 C 8.300387 10.467827 6.487942 1.157947 9.191715 20 C 5.693808 7.918944 2.466475 5.385839 6.928493 21 C 6.611553 8.855785 3.731814 4.830907 7.810695 22 C 7.333184 9.587416 4.877087 3.508290 8.431445 23 C 7.243623 9.466406 5.082412 2.596086 8.249689 24 C 6.415894 8.595119 4.250707 3.508462 7.417056 25 C 5.585044 7.778870 2.869286 4.832008 6.711807 26 C 3.966892 4.255787 4.433912 11.371275 4.564696 27 C 4.309446 4.309950 5.216098 11.583684 4.638584 28 C 5.373042 4.838831 6.564554 12.912242 5.451623 29 C 6.065409 5.296589 7.223299 13.976328 6.130119 30 C 5.827477 5.248694 6.683731 13.808648 6.073691 31 C 4.845506 4.745989 5.348107 12.568467 5.338822 32 H 2.099663 2.152073 6.403177 9.774130 1.080750 33 H 3.229925 2.150880 6.134323 12.304610 3.150092 34 H 3.217506 4.979449 1.976962 8.180751 4.341028 35 H 5.108581 6.100739 3.321220 10.943530 6.142664 36 H 6.975665 8.973528 3.350934 7.706435 8.281727 37 H 6.981987 9.175297 4.069058 5.637125 8.205618 38 H 8.167506 10.404962 5.836395 3.487778 9.238069 39 H 6.667235 8.741616 4.893224 3.488135 7.547776 40 H 5.161627 7.248584 2.520733 5.647753 6.258911 41 H 4.109483 4.393238 4.984461 10.807247 4.448871 42 H 7.001838 6.003186 8.298370 14.986525 6.937798 43 H 6.624279 5.926027 7.431453 14.701305 6.846821 44 H 3.264475 3.970737 4.034948 10.905976 4.128856 45 H 2.522227 4.196797 2.734178 9.136997 3.756746 46 H 5.583957 6.872669 2.968134 9.612537 6.585672 47 H 6.624212 7.853817 3.464332 10.531119 7.700266 48 H 6.029488 6.830848 4.169248 11.308405 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550131 0.000000 14 C 4.754887 2.547283 1.559952 0.000000 15 C 5.827469 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956877 2.518743 1.506673 2.483359 17 C 7.216361 4.762518 4.810450 3.914174 4.677903 18 C 6.681676 4.355880 4.268418 3.669687 4.344130 19 C 10.416628 8.933527 8.936512 8.922322 9.254527 20 C 7.409509 5.334403 5.286930 4.936465 5.475221 21 C 8.398699 6.367457 6.524058 6.143311 6.765012 22 C 9.285887 7.447347 7.593880 7.342761 7.879331 23 C 9.287214 7.636997 7.628064 7.536793 7.918064 24 C 8.404605 6.804760 6.607465 6.599826 6.859145 25 C 7.419904 5.607599 5.350499 5.236927 5.548524 26 C 3.205168 2.506617 1.523976 2.531176 3.006357 27 C 3.594043 3.568979 2.537009 3.623711 3.675214 28 C 4.222007 4.698986 3.806990 4.768803 4.683469 29 C 4.521124 5.054611 4.348157 5.121302 5.137055 30 C 4.213002 4.367993 3.843130 4.414478 4.679504 31 C 3.557295 3.090508 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181541 6.619169 7.568810 33 H 1.081515 2.856638 3.538435 4.810238 5.840280 34 H 4.351810 2.646199 1.931005 2.508567 3.070557 35 H 4.876036 2.762129 2.165293 1.092967 2.159861 36 H 8.138693 5.719002 5.868386 4.950106 5.679118 37 H 8.633916 6.514785 6.807192 6.304222 7.042336 38 H 10.124766 8.307059 8.553993 8.274182 8.860380 39 H 8.659700 7.269201 6.956570 7.080026 7.201778 40 H 6.866613 5.127128 4.638580 4.612624 4.771409 41 H 3.908482 3.821084 2.739791 3.875014 3.818867 42 H 5.344759 6.099646 5.431096 6.173066 6.106085 43 H 4.865552 5.044485 4.688204 5.085152 5.396690 44 H 2.735434 1.091195 2.189015 2.810152 4.234038 45 H 3.311900 1.091435 2.178565 2.765692 4.189235 46 H 6.002351 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239753 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789753 24 C 5.539944 4.939431 3.765124 2.454939 2.421185 25 C 4.155739 3.758947 2.487256 3.722055 1.400473 26 C 3.861004 6.236256 5.758571 10.318908 6.777138 27 C 4.886595 7.252281 6.584913 10.595250 7.417063 28 C 6.136644 8.537549 7.934976 11.942422 8.798404 29 C 6.574808 8.974371 8.560385 12.966983 9.573350 30 C 5.854582 8.179592 7.946958 12.749743 9.092333 31 C 4.506719 6.814233 6.585725 11.490158 7.752053 32 H 6.804142 8.042601 7.147516 9.022886 7.256887 33 H 5.687863 7.593061 7.199477 11.312900 8.078849 34 H 2.488027 4.243593 3.227800 7.126639 3.828782 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734780 2.724680 4.588539 2.160855 38 H 6.861842 5.068296 4.649363 2.673666 3.405600 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776381 4.027544 2.685849 4.597475 2.150748 41 H 4.924710 7.180029 6.336573 9.862505 6.983312 42 H 7.639927 10.041111 9.638479 13.991996 10.646735 43 H 6.488474 8.720474 8.631209 13.624333 9.850674 44 H 3.342559 5.069267 4.941295 9.816938 6.063103 45 H 2.572010 3.923554 3.506238 8.053309 4.429953 46 H 2.756918 4.791081 4.173841 8.553379 5.068232 47 H 2.695010 4.494730 4.395682 9.426614 5.580990 48 H 3.437687 5.711747 5.399017 10.228887 6.520743 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038042 9.086333 9.047952 7.954701 6.739813 27 C 8.738533 9.656448 9.421636 8.214840 7.122587 28 C 10.120449 11.042314 10.789783 9.564612 8.492870 29 C 10.854578 11.875525 11.751698 10.584797 9.432904 30 C 10.305533 11.423901 11.461388 10.390633 9.153052 31 C 8.942644 10.082189 10.175400 9.153640 7.886732 32 H 8.057337 8.513217 8.222660 7.434755 6.917448 33 H 9.090626 10.065557 10.130624 9.236266 8.169403 34 H 5.154209 6.040915 5.872245 4.756067 3.572904 35 H 6.798316 8.069830 8.394565 7.545693 6.169637 36 H 2.924805 4.245395 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326000 9.129241 8.760772 7.498911 6.507926 42 H 11.933858 12.945196 12.795225 11.608940 10.477290 43 H 11.013737 12.184164 12.307328 11.285675 10.016065 44 H 7.009826 8.170645 8.489939 7.733023 6.498100 45 H 5.365364 6.456643 6.742002 6.029516 4.847048 46 H 6.425019 7.410658 7.279897 6.124865 4.893503 47 H 6.780310 7.933970 8.075649 7.110546 5.798310 48 H 7.825457 8.926261 8.915574 7.805008 6.523221 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532169 5.462004 6.242866 7.012816 7.067961 33 H 3.045912 3.541844 3.909855 3.885636 3.429387 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969868 5.021929 4.066188 36 H 7.287316 8.326278 9.605115 10.008576 9.167330 37 H 8.326609 9.165917 10.529932 11.148000 10.475231 38 H 10.060322 10.675455 12.061572 12.863411 12.365179 39 H 8.191141 8.269015 9.570601 10.685189 10.631330 40 H 5.930232 6.197191 7.547918 8.539858 8.353075 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918367 4.970058 4.035701 45 H 3.457269 4.471155 5.688348 6.113936 5.417756 46 H 3.347299 3.693912 4.799853 5.516138 5.289571 47 H 4.007518 4.730846 5.656451 5.989890 5.435210 48 H 2.667809 3.178179 3.938531 4.280691 3.910532 31 32 33 34 35 31 C 0.000000 32 H 6.374542 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434302 4.969845 4.927917 0.000000 35 H 2.796882 7.125157 4.719163 3.514307 0.000000 36 H 7.806043 8.863853 8.517241 5.284328 5.202042 37 H 9.093733 8.522272 9.255450 5.683270 6.805683 38 H 11.009835 9.281922 10.905771 7.064991 8.938925 39 H 9.467048 7.470058 9.522444 5.036774 8.088368 40 H 7.143073 6.522952 7.582658 2.782118 5.628248 41 H 3.371854 5.124215 4.131592 3.185920 4.516426 42 H 3.388285 7.770967 4.647651 6.937097 6.028659 43 H 2.134573 7.861048 3.941252 6.556686 4.534349 44 H 2.800193 5.165190 2.693358 3.631610 2.579423 45 H 4.099314 4.605136 3.798214 2.526680 3.094748 46 H 4.288236 7.320810 6.178263 2.622827 3.062951 47 H 4.441883 8.546473 6.759161 3.892464 2.514694 48 H 3.111376 7.776525 5.647429 3.724581 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304481 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753937 4.298273 4.959764 2.479107 0.000000 41 H 8.256800 8.866047 10.171224 7.448374 5.535019 42 H 11.070791 12.231083 13.937432 11.670302 9.564910 43 H 9.656342 11.097755 13.092244 11.580606 9.260367 44 H 5.955200 7.009401 8.973280 8.261396 6.070383 45 H 4.829183 5.475329 7.278106 6.601182 4.538568 46 H 5.804316 6.860682 8.437838 6.352975 4.008941 47 H 5.388554 6.968591 8.867196 7.527303 5.132928 48 H 6.710735 8.105306 9.917946 8.070449 5.680406 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967392 4.507337 0.000000 45 H 4.552385 7.169371 6.067000 1.778024 0.000000 46 H 3.522398 6.479090 6.126369 4.755357 4.377982 47 H 4.895802 6.910312 6.019848 4.914843 4.848754 48 H 3.518343 5.183182 4.621497 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867994663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000022 -0.000017 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2217 1097. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2791 2672. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000029 -0.000002880 -0.000001225 2 9 -0.000000991 -0.000001313 -0.000000273 3 9 0.000000998 0.000002813 0.000000867 4 8 0.000000422 0.000000790 0.000000270 5 7 -0.000001926 0.000000824 0.000000751 6 7 -0.000002022 0.000001333 0.000001151 7 7 -0.000002947 0.000002166 0.000001614 8 7 0.000000513 -0.000000885 -0.000000504 9 7 0.000001284 0.000001244 0.000000161 10 6 -0.000002574 0.000002180 0.000001635 11 6 -0.000002537 0.000001166 0.000001187 12 6 -0.000001434 -0.000000356 0.000000290 13 6 -0.000000141 0.000000056 0.000000073 14 6 0.000000582 -0.000001095 -0.000000587 15 6 0.000001819 -0.000000897 -0.000000854 16 6 0.000000502 -0.000001531 -0.000000674 17 6 0.000000198 -0.000002600 -0.000001071 18 6 0.000000490 -0.000001459 -0.000000784 19 6 0.000001156 0.000000829 0.000000021 20 6 0.000000619 -0.000000888 -0.000000555 21 6 0.000000224 -0.000001392 -0.000000634 22 6 0.000000395 -0.000000834 -0.000000452 23 6 0.000000955 0.000000228 -0.000000163 24 6 0.000001334 0.000000755 -0.000000093 25 6 0.000001203 0.000000179 -0.000000242 26 6 0.000000009 0.000000363 0.000000157 27 6 0.000000509 0.000001423 0.000000426 28 6 0.000000459 0.000001800 0.000000623 29 6 0.000000081 0.000001136 0.000000432 30 6 -0.000000420 0.000000070 0.000000124 31 6 -0.000000504 -0.000000277 0.000000018 32 1 -0.000002747 0.000002908 0.000001950 33 1 -0.000002515 0.000000782 0.000001037 34 1 0.000000504 0.000000575 0.000000056 35 1 0.000000090 -0.000001730 -0.000000734 36 1 0.000000039 -0.000003236 -0.000001317 37 1 -0.000000254 -0.000002189 -0.000000825 38 1 0.000000072 -0.000001218 -0.000000522 39 1 0.000001824 0.000001554 0.000000139 40 1 0.000001511 0.000000561 -0.000000170 41 1 0.000000828 0.000001987 0.000000580 42 1 0.000000092 0.000001439 0.000000574 43 1 -0.000000832 -0.000000486 0.000000027 44 1 -0.000001804 -0.000000904 0.000000137 45 1 -0.000001446 -0.000000535 0.000000139 46 1 0.000002203 -0.000000191 -0.000000702 47 1 0.000002239 -0.000001625 -0.000001277 48 1 0.000001912 -0.000000636 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003236 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000023 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 45 DE= 3.64D-12 DEPred=-3.82D-11 R=-9.52D-02 Trust test=-9.52D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00132 0.00255 0.00299 0.00315 0.00520 Eigenvalues --- 0.00721 0.00957 0.01088 0.01453 0.01641 Eigenvalues --- 0.01745 0.01807 0.01904 0.02072 0.02101 Eigenvalues --- 0.02149 0.02157 0.02179 0.02193 0.02203 Eigenvalues --- 0.02209 0.02213 0.02224 0.02233 0.02242 Eigenvalues --- 0.02261 0.02266 0.02273 0.02287 0.02388 Eigenvalues --- 0.02488 0.02675 0.02779 0.03592 0.04505 Eigenvalues --- 0.04781 0.04945 0.05158 0.05470 0.05566 Eigenvalues --- 0.05663 0.05873 0.06739 0.06963 0.07415 Eigenvalues --- 0.07656 0.08530 0.08709 0.09413 0.12759 Eigenvalues --- 0.14524 0.15562 0.15720 0.15921 0.15986 Eigenvalues --- 0.15993 0.15995 0.16002 0.16003 0.16009 Eigenvalues --- 0.16016 0.16047 0.16348 0.17568 0.18003 Eigenvalues --- 0.18995 0.20014 0.20702 0.22013 0.22048 Eigenvalues --- 0.22465 0.22938 0.22973 0.23573 0.24004 Eigenvalues --- 0.24055 0.24638 0.24781 0.24828 0.24968 Eigenvalues --- 0.25131 0.25202 0.25923 0.26084 0.26559 Eigenvalues --- 0.27771 0.29295 0.30323 0.30635 0.30973 Eigenvalues --- 0.33270 0.33766 0.34485 0.34549 0.34644 Eigenvalues --- 0.34667 0.34722 0.34966 0.35391 0.35489 Eigenvalues --- 0.35496 0.35530 0.35546 0.35585 0.35620 Eigenvalues --- 0.35748 0.35849 0.36148 0.36234 0.37641 Eigenvalues --- 0.39045 0.39565 0.39714 0.41942 0.42543 Eigenvalues --- 0.43024 0.43746 0.45644 0.45846 0.46383 Eigenvalues --- 0.46696 0.46953 0.47101 0.47304 0.47590 Eigenvalues --- 0.48077 0.49360 0.50059 0.50915 0.52411 Eigenvalues --- 0.53057 0.53641 0.54095 0.56118 0.60145 Eigenvalues --- 0.65202 0.68104 1.30136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.78861342D-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: 0.85879 0.14121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 -0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 -0.00000 0.00000 -0.00000 2.84720 R25 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 -0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 -0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 0.00000 1.86841 A3 1.91400 0.00000 -0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 0.00000 2.11178 A5 2.25535 0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 0.00000 1.78719 A8 1.95434 0.00000 -0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 -0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 -0.00000 0.00000 0.00000 1.91242 A22 1.93156 0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 -0.00000 0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 -0.00000 0.00000 0.00000 1.92731 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 -0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 -0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 0.00000 2.13724 A41 2.15781 0.00000 -0.00000 0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 0.00000 -0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 -0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 -0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 -0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 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3.13979 0.00000 -0.00000 0.00000 0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 -0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.184112D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962950 7.948351 6.665659 2 9 0 -2.010530 10.803477 2.889458 3 9 0 2.351599 9.527658 -0.056462 4 8 0 1.107014 8.410743 4.443512 5 7 0 1.133742 11.171710 5.057064 6 7 0 2.183336 10.902729 5.859221 7 7 0 2.699720 12.558047 4.411444 8 7 0 -0.483229 7.355950 6.490839 9 7 0 3.712823 4.223715 12.038448 10 6 0 3.095126 11.758188 5.437182 11 6 0 1.460144 12.154702 4.198904 12 6 0 -0.086824 10.393303 5.138226 13 6 0 -0.044892 9.172979 4.183263 14 6 0 -1.330321 8.308383 4.366555 15 6 0 -1.303913 7.079796 3.447398 16 6 0 -1.463446 7.861276 5.799187 17 6 0 -2.194605 7.256451 8.036325 18 6 0 -0.876035 7.013189 7.769891 19 6 0 2.938066 4.697161 11.319811 20 6 0 0.107406 6.424088 8.696804 21 6 0 -0.143033 6.371305 10.074297 22 6 0 0.779570 5.802831 10.938213 23 6 0 1.975693 5.284858 10.427232 24 6 0 2.242310 5.339606 9.054879 25 6 0 1.310055 5.907172 8.199050 26 6 0 0.061697 9.664238 2.744581 27 6 0 1.175947 9.352371 1.966557 28 6 0 1.266830 9.841264 0.672429 29 6 0 0.287977 10.639850 0.103562 30 6 0 -0.828557 10.956989 0.870738 31 6 0 -0.919290 10.467343 2.162867 32 1 0 4.075989 11.811368 5.887849 33 1 0 0.771371 12.538916 3.458874 34 1 0 0.972249 7.973970 5.304238 35 1 0 -2.195422 8.928840 4.119148 36 1 0 -2.751082 7.052188 8.938968 37 1 0 -1.057112 6.791712 10.479511 38 1 0 0.584326 5.765110 12.003828 39 1 0 3.171216 4.936848 8.667218 40 1 0 1.505654 5.947024 7.133784 41 1 0 1.965956 8.735309 2.374563 42 1 0 0.401521 11.001122 -0.911383 43 1 0 -1.627581 11.577882 0.483156 44 1 0 -0.935383 11.038199 4.904210 45 1 0 -0.170926 10.053456 6.171986 46 1 0 -0.416177 6.479055 3.655992 47 1 0 -2.191950 6.465888 3.611664 48 1 0 -1.283438 7.386401 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828928 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660080 4.226031 4.800652 0.000000 5 N 5.455319 3.836738 5.507653 2.828445 0.000000 6 N 5.988568 5.139830 6.075725 3.061485 1.348130 7 N 7.641768 5.251802 5.409864 4.442733 2.188846 8 N 2.555487 5.214215 7.457863 2.798751 4.385240 9 N 9.343753 12.639385 13.276731 9.055634 10.181651 10 C 7.261150 5.785335 5.975636 4.018129 2.082180 11 C 6.583466 3.947916 5.079783 3.768522 1.345083 12 C 4.072216 2.987616 5.803451 2.416282 1.449926 13 C 4.022073 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840189 15 C 3.723439 3.830980 5.624218 2.928520 5.027618 16 C 1.734032 4.174011 7.184707 2.957538 4.272599 17 C 1.716917 6.253440 9.556126 5.014118 5.939961 18 C 2.539502 6.282674 8.831307 4.117091 5.356485 19 C 8.188611 11.525908 12.373246 8.026639 9.186804 20 C 3.984471 7.575617 9.554486 4.799636 6.069678 21 C 4.696575 8.646017 10.900368 6.117815 7.060218 22 C 6.071608 9.877934 11.714456 7.006394 7.971086 23 C 6.755281 10.156927 11.315940 6.806663 8.012653 24 C 6.293541 9.271082 10.028373 5.655572 7.157157 25 C 4.977577 7.949331 9.074481 4.518092 6.133394 26 C 5.240955 2.369173 3.620518 2.355908 2.961306 27 C 6.417422 3.620924 2.346378 2.650797 3.586504 28 C 7.575814 4.072120 1.344007 4.036458 4.583975 29 C 7.802167 3.615401 2.349706 4.947212 5.053254 30 C 6.869399 2.344325 3.607781 4.795260 4.628396 31 C 5.549505 1.353413 4.062899 3.679246 3.617658 32 H 8.066880 6.859440 6.597248 4.739744 3.123490 33 H 6.730669 3.327906 4.891052 4.257227 2.134192 34 H 4.164123 4.768044 5.749231 0.974567 3.211342 35 H 2.834638 2.249575 6.202395 3.358529 4.122315 36 H 2.452739 7.156616 10.634052 6.077804 6.865238 37 H 4.417635 8.637834 11.406640 6.613470 7.306651 38 H 6.770949 10.732668 12.756591 8.026889 8.819904 39 H 7.120631 9.728841 9.891911 5.845389 7.487191 40 H 4.918625 7.345950 8.076893 3.669658 5.634575 41 H 6.582319 4.511638 2.585811 2.263554 3.718124 42 H 8.834627 4.505934 2.589361 5.990215 6.015614 43 H 7.292465 2.556686 4.508712 5.761354 5.358219 44 H 4.094006 2.295705 6.139565 3.359636 2.079054 45 H 3.531370 3.836883 6.740413 2.705413 2.048341 46 H 4.207491 4.672276 5.544085 2.582967 5.136757 47 H 3.481239 4.401042 6.593438 3.918877 5.940890 48 H 4.619422 3.527804 4.881480 3.307970 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482092 6.443358 0.000000 9 N 9.226668 11.342781 7.628481 0.000000 10 C 1.319579 1.359508 5.770140 10.036261 0.000000 11 C 2.201611 1.320761 5.661950 11.376887 2.088952 12 C 2.435770 3.602661 3.348464 10.005708 3.475211 13 C 3.281138 4.363903 2.969619 10.015965 4.256211 14 C 4.615676 5.856867 2.477353 10.048670 5.712440 15 C 5.708993 6.853444 3.164224 10.350409 6.722956 16 C 4.749005 6.427865 1.301753 8.885606 6.008123 17 C 6.099302 8.074720 2.308079 7.753205 7.416362 18 C 5.304614 7.403422 1.381215 6.859983 6.612614 19 C 8.300405 10.467850 6.487942 1.157946 9.191740 20 C 5.693820 7.918956 2.466475 5.385839 6.928508 21 C 6.611555 8.855786 3.731813 4.830907 7.810699 22 C 7.333190 9.587421 4.877086 3.508290 8.431453 23 C 7.243639 9.466425 5.082412 2.596086 8.249710 24 C 6.415922 8.595151 4.250707 3.508462 7.417090 25 C 5.585070 7.778900 2.869288 4.832008 6.711839 26 C 3.966887 4.255788 4.433913 11.371279 4.564693 27 C 4.309440 4.309955 5.216100 11.583689 4.638582 28 C 5.373035 4.838834 6.564555 12.912247 5.451618 29 C 6.065402 5.296587 7.223300 13.976332 6.130112 30 C 5.827470 5.248689 6.683732 13.808652 6.073683 31 C 4.845500 4.745985 5.348108 12.568471 5.338816 32 H 2.099663 2.152073 6.403188 9.774162 1.080750 33 H 3.229925 2.150880 6.134327 12.304625 3.150092 34 H 3.217508 4.979458 1.976965 8.180754 4.341034 35 H 5.108582 6.100738 3.321220 10.943531 6.142664 36 H 6.975671 8.973528 3.350934 7.706433 8.281732 37 H 6.981980 9.175285 4.069055 5.637125 8.205610 38 H 8.167506 10.404960 5.836394 3.487778 9.238070 39 H 6.667270 8.741660 4.893225 3.488135 7.547821 40 H 5.161664 7.248625 2.520735 5.647754 6.258954 41 H 4.109477 4.393247 4.984463 10.807252 4.448872 42 H 7.001830 6.003184 8.298370 14.986530 6.937791 43 H 6.624273 5.926019 7.431454 14.701308 6.846813 44 H 3.264476 3.970735 4.034946 10.905978 4.128855 45 H 2.522228 4.196797 2.734179 9.137000 3.756747 46 H 5.583957 6.872676 2.968131 9.612533 6.585676 47 H 6.624213 7.853821 3.464331 10.531114 7.700268 48 H 6.029485 6.830851 4.169246 11.308401 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754888 2.547283 1.559952 0.000000 15 C 5.827473 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956876 2.518744 1.506673 2.483359 17 C 7.216359 4.762515 4.810450 3.914174 4.677904 18 C 6.681679 4.355879 4.268418 3.669687 4.344129 19 C 10.416644 8.933531 8.936514 8.922321 9.254524 20 C 7.409516 5.334404 5.286931 4.936465 5.475220 21 C 8.398696 6.367450 6.524054 6.143309 6.765012 22 C 9.285888 7.447343 7.593877 7.342760 7.879330 23 C 9.287228 7.637000 7.628066 7.536792 7.918061 24 C 8.404630 6.804770 6.607472 6.599827 6.859140 25 C 7.419927 5.607610 5.350506 5.236928 5.548519 26 C 3.205171 2.506618 1.523976 2.531176 3.006357 27 C 3.594050 3.568980 2.537009 3.623711 3.675214 28 C 4.222013 4.698986 3.806990 4.768802 4.683468 29 C 4.521126 5.054612 4.348157 5.121301 5.137055 30 C 4.213000 4.367994 3.843130 4.414478 4.679505 31 C 3.557293 3.090508 2.553811 3.112281 3.643272 32 H 3.132580 4.461150 5.181541 6.619171 7.568812 33 H 1.081515 2.856638 3.538440 4.810239 5.840285 34 H 4.351818 2.646199 1.931005 2.508567 3.070556 35 H 4.876034 2.762129 2.165293 1.092967 2.159861 36 H 8.138690 5.719000 5.868385 4.950106 5.679119 37 H 8.633901 6.514771 6.807185 6.304219 7.042337 38 H 10.124760 8.307051 8.553988 8.274180 8.860380 39 H 8.659735 7.269217 6.956580 7.080028 7.201772 40 H 6.866648 5.127147 4.638593 4.612627 4.771402 41 H 3.908492 3.821084 2.739792 3.875014 3.818866 42 H 5.344761 6.099647 5.431097 6.173066 6.106085 43 H 4.865547 5.044486 4.688204 5.085152 5.396691 44 H 2.735431 1.091195 2.189015 2.810150 4.234037 45 H 3.311899 1.091434 2.178565 2.765693 4.189235 46 H 6.002358 4.198432 2.770035 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315410 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861004 6.236256 5.758572 10.318911 6.777139 27 C 4.886595 7.252281 6.584914 10.595254 7.417065 28 C 6.136644 8.537549 7.934976 11.942427 8.798406 29 C 6.574807 8.974370 8.560385 12.966987 9.573351 30 C 5.854582 8.179590 7.946957 12.749746 9.092333 31 C 4.506718 6.814232 6.585725 11.490161 7.752054 32 H 6.804148 8.042609 7.147528 9.022916 7.256905 33 H 5.687863 7.593056 7.199478 11.312913 8.078854 34 H 2.488028 4.243594 3.227801 7.126642 3.828784 35 H 2.120851 4.259243 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818144 2.734782 2.724680 4.588539 2.160855 38 H 6.861840 5.068297 4.649363 2.673665 3.405600 39 H 6.185303 5.879678 4.636446 2.673585 3.405832 40 H 3.776382 4.027541 2.685848 4.597476 2.150748 41 H 4.924711 7.180030 6.336575 9.862510 6.983314 42 H 7.639926 10.041110 9.638479 13.992001 10.646736 43 H 6.488473 8.720472 8.631208 13.624336 9.850674 44 H 3.342554 5.069260 4.941291 9.816939 6.063101 45 H 2.572011 3.923553 3.506238 8.053311 4.429953 46 H 2.756917 4.791082 4.173840 8.553375 5.068229 47 H 2.695011 4.494732 4.395682 9.426610 5.580988 48 H 3.437687 5.711748 5.399017 10.228884 6.520741 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038038 9.086331 9.047954 7.954708 6.739820 27 C 8.738530 9.656446 9.421639 8.214848 7.122595 28 C 10.120447 11.042313 10.789787 9.564620 8.492877 29 C 10.854575 11.875524 11.751701 10.584805 9.432911 30 C 10.305530 11.423899 11.461390 10.390640 9.153058 31 C 8.942641 10.082186 10.175402 9.153646 7.886738 32 H 8.057344 8.513229 8.222687 7.434795 6.917484 33 H 9.090621 10.065556 10.130635 9.236288 8.169423 34 H 5.154207 6.040914 5.872247 4.756074 3.572912 35 H 6.798314 8.069829 8.394565 7.545695 6.169638 36 H 2.924807 4.245395 5.261253 5.280184 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325999 9.129240 8.760775 7.498920 6.507935 42 H 11.933855 12.945194 12.795229 11.608947 10.477297 43 H 11.013733 12.184162 12.307330 11.285681 10.016071 44 H 7.009816 8.170638 8.489939 7.733030 6.498107 45 H 5.365356 6.456638 6.742004 6.029525 4.847057 46 H 6.425018 7.410657 7.279893 6.124858 4.893496 47 H 6.780312 7.933970 8.075645 7.110539 5.798302 48 H 7.825456 8.926259 8.915571 7.805004 6.523217 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532164 5.462000 6.242859 7.012807 7.067952 33 H 3.045919 3.541858 3.909870 3.885645 3.429390 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969867 5.021928 4.066187 36 H 7.287315 8.326279 9.605114 10.008576 9.167328 37 H 8.326601 9.165911 10.529926 11.147993 10.475223 38 H 10.060318 10.675452 12.061569 12.863407 12.365175 39 H 8.191151 8.269027 9.570613 10.685200 10.631340 40 H 5.930244 6.197204 7.547930 8.539870 8.353086 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991182 4.918370 4.970061 4.035704 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347301 3.693914 4.799855 5.516140 5.289573 47 H 4.007519 4.730846 5.656450 5.989890 5.435210 48 H 2.667809 3.178177 3.938530 4.280691 3.910533 31 32 33 34 35 31 C 0.000000 32 H 6.374536 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969852 4.927925 0.000000 35 H 2.796881 7.125158 4.719160 3.514307 0.000000 36 H 7.806042 8.863861 8.517235 5.284329 5.202042 37 H 9.093725 8.522267 9.255434 5.683264 6.805680 38 H 11.009830 9.281926 10.905763 7.064988 8.938923 39 H 9.467058 7.470110 9.522476 5.036785 8.088371 40 H 7.143084 6.522999 7.582689 2.782134 5.628251 41 H 3.371854 5.124213 4.131608 3.185920 4.516425 42 H 3.388285 7.770957 4.647660 6.937098 6.028657 43 H 2.134573 7.861039 3.941250 6.556686 4.534348 44 H 2.800196 5.165190 2.693355 3.631608 2.579422 45 H 4.099315 4.605136 3.798212 2.526677 3.094752 46 H 4.288238 7.320814 6.178272 2.622826 3.062951 47 H 4.441883 8.546476 6.759163 3.892464 2.514694 48 H 3.111377 7.776524 5.647435 3.724580 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304487 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294611 4.960210 4.302439 0.000000 40 H 4.753932 4.298273 4.959765 2.479108 0.000000 41 H 8.256800 8.866042 10.171221 7.448387 5.535034 42 H 11.070790 12.231076 13.937428 11.670314 9.564922 43 H 9.656340 11.097746 13.092239 11.580616 9.260377 44 H 5.955192 7.009383 8.973269 8.261409 6.070397 45 H 4.829182 5.475314 7.278097 6.601195 4.538586 46 H 5.804317 6.860683 8.437837 6.352967 4.008932 47 H 5.388556 6.968597 8.867198 7.527293 5.132916 48 H 6.710737 8.105307 9.917945 8.070444 5.680400 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967395 4.507340 0.000000 45 H 4.552384 7.169372 6.067001 1.778024 0.000000 46 H 3.522400 6.479092 6.126371 4.755356 4.377981 47 H 4.895802 6.910311 6.019848 4.914841 4.848756 48 H 3.518340 5.183182 4.621498 4.442043 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864142176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000003 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1856. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1856. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000005 -0.000002909 -0.000001203 2 9 -0.000000968 -0.000001309 -0.000000260 3 9 0.000000987 0.000002818 0.000000897 4 8 0.000000400 0.000000888 0.000000222 5 7 -0.000002000 0.000000608 0.000000856 6 7 -0.000002114 0.000001548 0.000001144 7 7 -0.000002806 0.000002086 0.000001589 8 7 0.000000585 -0.000000824 -0.000000499 9 7 0.000001287 0.000001301 0.000000146 10 6 -0.000002549 0.000002160 0.000001620 11 6 -0.000002505 0.000001196 0.000001207 12 6 -0.000001345 -0.000000215 0.000000259 13 6 -0.000000074 -0.000000059 0.000000012 14 6 0.000000473 -0.000001066 -0.000000611 15 6 0.000001826 -0.000000875 -0.000000859 16 6 0.000000513 -0.000001544 -0.000000731 17 6 0.000000195 -0.000002615 -0.000001103 18 6 0.000000484 -0.000001477 -0.000000761 19 6 0.000001282 0.000000689 0.000000154 20 6 0.000000613 -0.000000897 -0.000000524 21 6 0.000000194 -0.000001406 -0.000000658 22 6 0.000000264 -0.000000831 -0.000000409 23 6 0.000000929 0.000000269 -0.000000232 24 6 0.000001427 0.000000772 -0.000000168 25 6 0.000001155 0.000000230 -0.000000253 26 6 -0.000000032 0.000000359 0.000000181 27 6 0.000000455 0.000001446 0.000000468 28 6 0.000000549 0.000001784 0.000000549 29 6 0.000000042 0.000001115 0.000000470 30 6 -0.000000462 0.000000074 0.000000157 31 6 -0.000000480 -0.000000276 0.000000018 32 1 -0.000002769 0.000002898 0.000001931 33 1 -0.000002583 0.000000780 0.000000995 34 1 0.000000486 0.000000519 0.000000088 35 1 0.000000115 -0.000001733 -0.000000744 36 1 0.000000034 -0.000003221 -0.000001338 37 1 -0.000000255 -0.000002249 -0.000000839 38 1 0.000000065 -0.000001262 -0.000000505 39 1 0.000001851 0.000001600 0.000000159 40 1 0.000001531 0.000000602 -0.000000163 41 1 0.000000847 0.000001969 0.000000579 42 1 0.000000101 0.000001449 0.000000555 43 1 -0.000000808 -0.000000481 0.000000028 44 1 -0.000001839 -0.000000888 0.000000122 45 1 -0.000001472 -0.000000580 0.000000168 46 1 0.000002229 -0.000000213 -0.000000684 47 1 0.000002248 -0.000001615 -0.000001267 48 1 0.000001901 -0.000000613 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003221 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000064 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 46 DE= -3.23D-11 DEPred=-3.18D-12 R= 1.01D+01 Trust test= 1.01D+01 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00262 0.00312 0.00426 0.00621 Eigenvalues --- 0.00729 0.00969 0.01109 0.01532 0.01636 Eigenvalues --- 0.01741 0.01808 0.01906 0.02074 0.02101 Eigenvalues --- 0.02149 0.02157 0.02180 0.02193 0.02202 Eigenvalues --- 0.02210 0.02213 0.02221 0.02233 0.02245 Eigenvalues --- 0.02259 0.02267 0.02277 0.02293 0.02378 Eigenvalues --- 0.02488 0.02683 0.02792 0.03602 0.04488 Eigenvalues --- 0.04793 0.05045 0.05198 0.05492 0.05576 Eigenvalues --- 0.05665 0.05902 0.06739 0.06978 0.07688 Eigenvalues --- 0.07810 0.08499 0.08719 0.09431 0.12738 Eigenvalues --- 0.14812 0.15567 0.15708 0.15915 0.15986 Eigenvalues --- 0.15993 0.15994 0.16002 0.16003 0.16004 Eigenvalues --- 0.16015 0.16032 0.16337 0.17549 0.18022 Eigenvalues --- 0.19066 0.19844 0.20677 0.21853 0.22022 Eigenvalues --- 0.22481 0.22946 0.23007 0.23513 0.23906 Eigenvalues --- 0.24053 0.24631 0.24791 0.24838 0.24964 Eigenvalues --- 0.25136 0.25190 0.25890 0.26088 0.26539 Eigenvalues --- 0.27634 0.29319 0.30338 0.30764 0.31057 Eigenvalues --- 0.33269 0.33976 0.34515 0.34532 0.34664 Eigenvalues --- 0.34699 0.34807 0.34964 0.35391 0.35489 Eigenvalues --- 0.35500 0.35538 0.35545 0.35584 0.35659 Eigenvalues --- 0.35755 0.35853 0.36153 0.36433 0.38089 Eigenvalues --- 0.38650 0.39588 0.39694 0.41965 0.42537 Eigenvalues --- 0.42934 0.43773 0.45703 0.45867 0.46381 Eigenvalues --- 0.46704 0.46995 0.47147 0.47233 0.47650 Eigenvalues --- 0.48085 0.49409 0.50112 0.52442 0.52531 Eigenvalues --- 0.53063 0.53655 0.54053 0.56110 0.60140 Eigenvalues --- 0.65327 0.68159 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-9.56385184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54845137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.805661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962968 7.948310 6.665645 2 9 0 -2.010528 10.803493 2.889468 3 9 0 2.351579 9.527647 -0.056473 4 8 0 1.107002 8.410729 4.443502 5 7 0 1.133763 11.171686 5.057070 6 7 0 2.183347 10.902691 5.859235 7 7 0 2.699768 12.557998 4.411457 8 7 0 -0.483234 7.355961 6.490840 9 7 0 3.712847 4.223782 12.038459 10 6 0 3.095153 11.758135 5.437201 11 6 0 1.460186 12.154671 4.198910 12 6 0 -0.086816 10.393298 5.138227 13 6 0 -0.044897 9.172975 4.183260 14 6 0 -1.330333 8.308390 4.366554 15 6 0 -1.303941 7.079809 3.447390 16 6 0 -1.463455 7.861274 5.799184 17 6 0 -2.194619 7.256413 8.036310 18 6 0 -0.876043 7.013180 7.769885 19 6 0 2.938084 4.697214 11.319819 20 6 0 0.107404 6.424093 8.696801 21 6 0 -0.143058 6.371267 10.074289 22 6 0 0.779552 5.802809 10.938208 23 6 0 1.975704 5.284894 10.427237 24 6 0 2.242344 5.339685 9.054890 25 6 0 1.310082 5.907235 8.199057 26 6 0 0.061690 9.664238 2.744579 27 6 0 1.175934 9.352364 1.966550 28 6 0 1.266816 9.841260 0.672423 29 6 0 0.287967 10.639856 0.103563 30 6 0 -0.828561 10.957002 0.870744 31 6 0 -0.919293 10.467353 2.162872 32 1 0 4.076014 11.811302 5.887874 33 1 0 0.771425 12.538893 3.458873 34 1 0 0.972241 7.973964 5.304233 35 1 0 -2.195430 8.928855 4.119157 36 1 0 -2.751100 7.052132 8.938947 37 1 0 -1.057160 6.791629 10.479497 38 1 0 0.584289 5.765054 12.003818 39 1 0 3.171272 4.936973 8.667236 40 1 0 1.505699 5.947121 7.133796 41 1 0 1.965939 8.735294 2.374551 42 1 0 0.401510 11.001130 -0.911382 43 1 0 -1.627581 11.577904 0.483168 44 1 0 -0.935364 11.038207 4.904209 45 1 0 -0.170926 10.053451 6.171986 46 1 0 -0.416210 6.479058 3.655974 47 1 0 -2.191983 6.465907 3.611657 48 1 0 -1.283470 7.386421 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828947 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660087 4.226031 4.800652 0.000000 5 N 5.455354 3.836747 5.507655 2.828439 0.000000 6 N 5.988592 5.139838 6.075743 3.061486 1.348130 7 N 7.641804 5.251820 5.409867 4.442721 2.188846 8 N 2.555487 5.214209 7.457861 2.798746 4.385218 9 N 9.343754 12.639369 13.276725 9.055624 10.181594 10 C 7.261177 5.785349 5.975654 4.018123 2.082180 11 C 6.583506 3.947933 5.079776 3.768510 1.345083 12 C 4.072251 2.987615 5.803450 2.416283 1.449927 13 C 4.022086 2.862898 4.883056 1.405567 2.479441 14 C 2.842706 2.978252 5.882707 2.440696 3.840188 15 C 3.723417 3.830975 5.624215 2.928521 5.027617 16 C 1.734033 4.174013 7.184707 2.957537 4.272600 17 C 1.716917 6.253451 9.556128 5.014122 5.939981 18 C 2.539502 6.282675 8.831307 4.117091 5.356479 19 C 8.188612 11.525893 12.373241 8.026630 9.186751 20 C 3.984472 7.575612 9.554485 4.799632 6.069654 21 C 4.696574 8.646023 10.900380 6.117827 7.060225 22 C 6.071608 9.877934 11.714465 7.006402 7.971079 23 C 6.755282 10.156915 11.315936 6.806656 8.012607 24 C 6.293543 9.271059 10.028355 5.655547 7.157078 25 C 4.977579 7.949309 9.074463 4.518065 6.133320 26 C 5.240966 2.369173 3.620518 2.355908 2.961309 27 C 6.417428 3.620924 2.346378 2.650797 3.586506 28 C 7.575820 4.072120 1.344007 4.036458 4.583979 29 C 7.802175 3.615401 2.349706 4.947212 5.053261 30 C 6.869411 2.344325 3.607781 4.795260 4.628405 31 C 5.549519 1.353413 4.062899 3.679245 3.617665 32 H 8.066902 6.859454 6.597274 4.739740 3.123489 33 H 6.730716 3.327926 4.891028 4.257211 2.134192 34 H 4.164129 4.768043 5.749233 0.974567 3.211325 35 H 2.834641 2.249576 6.202398 3.358529 4.122318 36 H 2.452738 7.156630 10.634054 6.077809 6.865265 37 H 4.417633 8.637853 11.406663 6.613495 7.306693 38 H 6.770947 10.732675 12.756608 8.026905 8.819916 39 H 7.120634 9.728808 9.891880 5.845350 7.487082 40 H 4.918629 7.345919 8.076859 3.669606 5.634467 41 H 6.582322 4.511638 2.585811 2.263554 3.718123 42 H 8.834634 4.505935 2.589361 5.990215 6.015621 43 H 7.292479 2.556686 4.508712 5.761354 5.358229 44 H 4.094057 2.295702 6.139556 3.359636 2.079055 45 H 3.531405 3.836876 6.740416 2.705419 2.048341 46 H 4.207470 4.672271 5.544079 2.582969 5.136754 47 H 3.481204 4.401038 6.593435 3.918878 5.940889 48 H 4.619403 3.527797 4.881478 3.307973 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482061 6.443331 0.000000 9 N 9.226593 11.342692 7.628482 0.000000 10 C 1.319579 1.359508 5.770108 10.036167 0.000000 11 C 2.201611 1.320761 5.661929 11.376819 2.088952 12 C 2.435769 3.602661 3.348451 10.005677 3.475211 13 C 3.281140 4.363902 2.969613 10.015953 4.256211 14 C 4.615673 5.856867 2.477355 10.048673 5.712439 15 C 5.708994 6.853442 3.164239 10.350436 6.722955 16 C 4.748999 6.427864 1.301753 8.885607 6.008117 17 C 6.099311 8.074738 2.308079 7.753206 7.416372 18 C 5.304597 7.403410 1.381215 6.859984 6.612595 19 C 8.300334 10.467769 6.487942 1.157946 9.191652 20 C 5.693782 7.918921 2.466475 5.385840 6.928466 21 C 6.611553 8.855787 3.731816 4.830907 7.810694 22 C 7.333172 9.587402 4.877089 3.508290 8.431429 23 C 7.243576 9.466357 5.082412 2.596086 8.249634 24 C 6.415819 8.595042 4.250706 3.508462 7.416971 25 C 5.584974 7.778804 2.869285 4.832008 6.711733 26 C 3.966897 4.255794 4.433909 11.371267 4.564703 27 C 4.309454 4.309956 5.216097 11.583680 4.638594 28 C 5.373052 4.838842 6.564553 12.912239 5.451636 29 C 6.065419 5.296603 7.223297 13.976322 6.130134 30 C 5.827485 5.248708 6.683728 13.808639 6.073704 31 C 4.845512 4.746001 5.348103 12.568457 5.338832 32 H 2.099663 2.152073 6.403154 9.774050 1.080750 33 H 3.229925 2.150881 6.134311 12.304566 3.150092 34 H 3.217491 4.979434 1.976960 8.180745 4.341013 35 H 5.108580 6.100744 3.321218 10.943528 6.142666 36 H 6.975686 8.973555 3.350934 7.706436 8.281749 37 H 6.982015 9.175327 4.069060 5.637124 8.205647 38 H 8.167509 10.404965 5.836397 3.487778 9.238069 39 H 6.667133 8.741510 4.893222 3.488136 7.547660 40 H 5.161530 7.248492 2.520730 5.647754 6.258809 41 H 4.109490 4.393240 4.984460 10.807246 4.448879 42 H 7.001849 6.003202 8.298368 14.986520 6.937815 43 H 6.624288 5.926043 7.431450 14.701294 6.846835 44 H 3.264475 3.970736 4.034942 10.905952 4.128855 45 H 2.522226 4.196796 2.734164 9.136971 3.756745 46 H 5.583958 6.872669 2.968150 9.612567 6.585673 47 H 6.624211 7.853819 3.464349 10.531152 7.700266 48 H 6.029489 6.830851 4.169259 11.308428 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550130 0.000000 14 C 4.754890 2.547284 1.559952 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956882 2.518745 1.506673 2.483358 17 C 7.216383 4.762539 4.810459 3.914174 4.677894 18 C 6.681674 4.355882 4.268419 3.669688 4.344135 19 C 10.416582 8.933503 8.936503 8.922324 9.254549 20 C 7.409491 5.334394 5.286927 4.936466 5.475233 21 C 8.398703 6.367464 6.524064 6.143313 6.765018 22 C 9.285879 7.447346 7.593882 7.342764 7.879342 23 C 9.287176 7.636976 7.628056 7.536795 7.918084 24 C 8.404543 6.804722 6.607448 6.599828 6.859171 25 C 7.419849 5.607563 5.350481 5.236928 5.548548 26 C 3.205172 2.506617 1.523976 2.531176 3.006354 27 C 3.594044 3.568979 2.537009 3.623710 3.675211 28 C 4.222011 4.698985 3.806990 4.768802 4.683465 29 C 4.521132 5.054611 4.348157 5.121301 5.137051 30 C 4.213012 4.367992 3.843130 4.414477 4.679500 31 C 3.557304 3.090507 2.553811 3.112280 3.643267 32 H 3.132580 4.461150 5.181543 6.619169 7.568812 33 H 1.081515 2.856638 3.538435 4.810242 5.840280 34 H 4.351797 2.646193 1.931004 2.508571 3.070567 35 H 4.876042 2.762128 2.165294 1.092967 2.159860 36 H 8.138721 5.719028 5.868396 4.950106 5.679106 37 H 8.633946 6.514811 6.807208 6.304225 7.042335 38 H 10.124771 8.307068 8.554001 8.274185 8.860387 39 H 8.659614 7.269149 6.956544 7.080026 7.201811 40 H 6.866535 5.127075 4.638550 4.612624 4.771441 41 H 3.908480 3.821084 2.739792 3.875014 3.818865 42 H 5.344767 6.099646 5.431096 6.173065 6.106080 43 H 4.865564 5.044485 4.688204 5.085152 5.396686 44 H 2.735434 1.091195 2.189015 2.810156 4.234039 45 H 3.311900 1.091434 2.178566 2.765691 4.189235 46 H 6.002351 4.198434 2.770035 2.164948 1.092005 47 H 6.785665 4.710260 3.502132 2.169575 1.092006 48 H 5.788158 4.239751 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939433 3.765124 2.454939 2.421185 25 C 4.155739 3.758949 2.487256 3.722056 1.400473 26 C 3.861005 6.236263 5.758572 10.318901 6.777136 27 C 4.886595 7.252285 6.584915 10.595246 7.417062 28 C 6.136644 8.537553 7.934976 11.942420 8.798403 29 C 6.574808 8.974375 8.560386 12.966978 9.573349 30 C 5.854583 8.179598 7.946958 12.749735 9.092330 31 C 4.506720 6.814240 6.585725 11.490149 7.752050 32 H 6.804139 8.042614 7.147504 9.022813 7.256856 33 H 5.687870 7.593085 7.199478 11.312860 8.078836 34 H 2.488030 4.243599 3.227801 7.126634 3.828780 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601591 2.936684 37 H 4.818148 2.734776 2.724680 4.588539 2.160855 38 H 6.861843 5.068294 4.649363 2.673665 3.405601 39 H 6.185302 5.879682 4.636447 2.673585 3.405832 40 H 3.776381 4.027547 2.685850 4.597476 2.150748 41 H 4.924710 7.180032 6.336575 9.862504 6.983312 42 H 7.639927 10.041115 9.638480 13.991992 10.646734 43 H 6.488475 8.720481 8.631209 13.624324 9.850671 44 H 3.342569 5.069295 4.941302 9.816916 6.063099 45 H 2.572014 3.923578 3.506240 8.053285 4.429943 46 H 2.756917 4.791072 4.173848 8.553408 5.068248 47 H 2.695010 4.494715 4.395688 9.426645 5.581006 48 H 3.437686 5.711740 5.399022 10.228909 6.520754 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038048 9.086336 9.047946 7.954686 6.739798 27 C 8.738542 9.656454 9.421633 8.214828 7.122574 28 C 10.120458 11.042321 10.789781 9.564600 8.492858 29 C 10.854585 11.875530 11.751694 10.584785 9.432892 30 C 10.305538 11.423903 11.461381 10.390619 9.153039 31 C 8.942649 10.082190 10.175392 9.153624 7.886717 32 H 8.057333 8.513197 8.222597 7.434659 6.917366 33 H 9.090633 10.065552 10.130591 9.236211 8.169356 34 H 5.154218 6.040920 5.872240 4.756050 3.572885 35 H 6.798315 8.069829 8.394563 7.545691 6.169635 36 H 2.924801 4.245392 5.261256 5.280190 4.283857 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326011 9.129250 8.760771 7.498900 6.507914 42 H 11.933865 12.945201 12.795222 11.608928 10.477278 43 H 11.013740 12.184165 12.307321 11.285660 10.016052 44 H 7.009836 8.170647 8.489921 7.732990 6.498071 45 H 5.365372 6.456643 6.741981 6.029477 4.847010 46 H 6.425029 7.410674 7.279923 6.124898 4.893534 47 H 6.780315 7.933982 8.075676 7.110585 5.798346 48 H 7.825463 8.926272 8.915593 7.805033 6.523243 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532177 5.462016 6.242883 7.012834 7.067976 33 H 3.045912 3.541839 3.909852 3.885637 3.429394 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743145 4.022335 4.969870 5.021930 4.066190 36 H 7.287323 8.326283 9.605119 10.008582 9.167337 37 H 8.326624 9.165934 10.529948 11.148015 10.475244 38 H 10.060331 10.675467 12.061584 12.863420 12.365186 39 H 8.191118 8.268994 9.570581 10.685169 10.631308 40 H 5.930207 6.197166 7.547895 8.539837 8.353054 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746981 3.991176 4.918362 4.970052 4.035696 45 H 3.457269 4.471157 5.688349 6.113936 5.417754 46 H 3.347297 3.693909 4.799849 5.516133 5.289567 47 H 4.007516 4.730843 5.656447 5.989885 5.435205 48 H 2.667805 3.178176 3.938527 4.280685 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374553 0.000000 33 H 2.971434 4.165303 0.000000 34 H 4.434302 4.969830 4.927906 0.000000 35 H 2.796883 7.125158 4.719171 3.514309 0.000000 36 H 7.806052 8.863873 8.517273 5.284335 5.202042 37 H 9.093745 8.522300 9.255481 5.683286 6.805683 38 H 11.009841 9.281920 10.905778 7.065001 8.938924 39 H 9.467026 7.469927 9.522369 5.036749 8.088365 40 H 7.143050 6.522842 7.582591 2.782081 5.628246 41 H 3.371854 5.124225 4.131584 3.185922 4.516427 42 H 3.388285 7.770987 4.647653 6.937098 6.028660 43 H 2.134574 7.861064 3.941263 6.556686 4.534350 44 H 2.800189 5.165189 2.693358 3.631606 2.579426 45 H 4.099312 4.605134 3.798214 2.526676 3.094744 46 H 4.288232 7.320811 6.178262 2.622841 3.062951 47 H 4.441879 8.546473 6.759163 3.892475 2.514693 48 H 3.111370 7.776529 5.647428 3.724592 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304471 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294619 4.960210 4.302439 0.000000 40 H 4.753942 4.298273 4.959764 2.479107 0.000000 41 H 8.256803 8.866066 10.171238 7.448353 5.534993 42 H 11.070796 12.231097 13.937442 11.670283 9.564891 43 H 9.656351 11.097766 13.092249 11.580585 9.260347 44 H 5.955234 7.009429 8.973291 8.261349 6.070338 45 H 4.829212 5.475358 7.278115 6.601129 4.538512 46 H 5.804303 6.860684 8.437850 6.353016 4.008983 47 H 5.388534 6.968583 8.867202 7.527353 5.132978 48 H 6.710724 8.105306 9.917954 8.070480 5.680434 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485548 5.967386 4.507332 0.000000 45 H 4.552389 7.169370 6.066997 1.778024 0.000000 46 H 3.522397 6.479084 6.126365 4.755360 4.377986 47 H 4.895801 6.910306 6.019843 4.914846 4.848755 48 H 3.518341 5.183176 4.621490 4.442041 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869006725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000008 -0.000016 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3121 1660. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000084 -0.000002883 -0.000001199 2 9 -0.000001057 -0.000001276 -0.000000273 3 9 0.000000932 0.000002830 0.000000926 4 8 0.000000429 0.000000970 0.000000168 5 7 -0.000002326 0.000000827 0.000000931 6 7 -0.000001890 0.000001343 0.000001145 7 7 -0.000003049 0.000002127 0.000001747 8 7 0.000000593 -0.000000872 -0.000000532 9 7 0.000001271 0.000001254 0.000000152 10 6 -0.000002487 0.000002240 0.000001551 11 6 -0.000002383 0.000001052 0.000000988 12 6 -0.000001222 -0.000000197 0.000000205 13 6 -0.000000117 -0.000000238 0.000000121 14 6 0.000000653 -0.000000977 -0.000000549 15 6 0.000001720 -0.000000943 -0.000000912 16 6 0.000000335 -0.000001481 -0.000000733 17 6 0.000000214 -0.000002591 -0.000001100 18 6 0.000000442 -0.000001486 -0.000000682 19 6 0.000001178 0.000000808 0.000000023 20 6 0.000000584 -0.000000868 -0.000000507 21 6 0.000000251 -0.000001393 -0.000000632 22 6 0.000000331 -0.000000786 -0.000000468 23 6 0.000000973 0.000000216 -0.000000113 24 6 0.000001300 0.000000770 -0.000000198 25 6 0.000001287 0.000000130 -0.000000233 26 6 0.000000052 0.000000341 0.000000101 27 6 0.000000449 0.000001420 0.000000527 28 6 0.000000560 0.000001824 0.000000455 29 6 0.000000075 0.000001105 0.000000479 30 6 -0.000000466 0.000000064 0.000000185 31 6 -0.000000440 -0.000000239 -0.000000116 32 1 -0.000002768 0.000002885 0.000001964 33 1 -0.000002536 0.000000820 0.000001079 34 1 0.000000457 0.000000509 0.000000088 35 1 0.000000129 -0.000001724 -0.000000721 36 1 0.000000031 -0.000003236 -0.000001331 37 1 -0.000000246 -0.000002190 -0.000000813 38 1 0.000000075 -0.000001213 -0.000000508 39 1 0.000001836 0.000001536 0.000000147 40 1 0.000001521 0.000000546 -0.000000180 41 1 0.000000835 0.000001984 0.000000601 42 1 0.000000110 0.000001439 0.000000565 43 1 -0.000000831 -0.000000489 0.000000037 44 1 -0.000001859 -0.000000915 0.000000175 45 1 -0.000001478 -0.000000584 0.000000184 46 1 0.000002255 -0.000000194 -0.000000680 47 1 0.000002279 -0.000001617 -0.000001274 48 1 0.000001913 -0.000000651 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003236 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000047 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 47 DE= 1.18D-11 DEPred=-2.81D-11 R=-4.21D-01 Trust test=-4.21D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00255 0.00307 0.00320 0.00532 Eigenvalues --- 0.00719 0.00949 0.01091 0.01432 0.01642 Eigenvalues --- 0.01742 0.01807 0.01907 0.02073 0.02101 Eigenvalues --- 0.02149 0.02157 0.02179 0.02194 0.02202 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02242 Eigenvalues --- 0.02259 0.02265 0.02268 0.02287 0.02386 Eigenvalues --- 0.02488 0.02682 0.02785 0.03592 0.04509 Eigenvalues --- 0.04791 0.04947 0.05156 0.05476 0.05569 Eigenvalues --- 0.05663 0.05886 0.06734 0.06975 0.07436 Eigenvalues --- 0.07668 0.08529 0.08711 0.09410 0.12746 Eigenvalues --- 0.14634 0.15548 0.15730 0.15919 0.15986 Eigenvalues --- 0.15993 0.15995 0.16002 0.16003 0.16011 Eigenvalues --- 0.16015 0.16050 0.16336 0.17587 0.18030 Eigenvalues --- 0.18992 0.19985 0.20671 0.22014 0.22094 Eigenvalues --- 0.22548 0.22940 0.22979 0.23550 0.24052 Eigenvalues --- 0.24063 0.24642 0.24794 0.24850 0.24969 Eigenvalues --- 0.25141 0.25200 0.25922 0.26175 0.26606 Eigenvalues --- 0.27777 0.29277 0.30342 0.30681 0.31030 Eigenvalues --- 0.33267 0.33749 0.34500 0.34543 0.34659 Eigenvalues --- 0.34672 0.34719 0.34963 0.35393 0.35490 Eigenvalues --- 0.35497 0.35532 0.35546 0.35585 0.35628 Eigenvalues --- 0.35752 0.35874 0.36159 0.36240 0.37676 Eigenvalues --- 0.38860 0.39583 0.39728 0.41955 0.42547 Eigenvalues --- 0.43087 0.43778 0.45700 0.45846 0.46407 Eigenvalues --- 0.46750 0.46957 0.47152 0.47300 0.47571 Eigenvalues --- 0.48082 0.49405 0.50049 0.51025 0.52461 Eigenvalues --- 0.53107 0.53650 0.54124 0.56108 0.60121 Eigenvalues --- 0.65147 0.68044 1.30113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.88582070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65347 0.34653 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 -0.00000 0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00019 D98 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D99 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D100 0.00420 0.00000 -0.00000 0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.02612 -0.00000 -0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 -0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13039 0.00000 -0.00000 0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 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 0.000015 0.000004 NO Predicted change in Energy=-9.983676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962962 7.948324 6.665652 2 9 0 -2.010529 10.803488 2.889462 3 9 0 2.351589 9.527648 -0.056467 4 8 0 1.107007 8.410738 4.443508 5 7 0 1.133753 11.171699 5.057068 6 7 0 2.183340 10.902710 5.859232 7 7 0 2.699751 12.558014 4.411448 8 7 0 -0.483232 7.355960 6.490841 9 7 0 3.712838 4.223751 12.038453 10 6 0 3.095142 11.758156 5.437194 11 6 0 1.460171 12.154681 4.198904 12 6 0 -0.086821 10.393303 5.138227 13 6 0 -0.044896 9.172979 4.183263 14 6 0 -1.330328 8.308390 4.366556 15 6 0 -1.303931 7.079806 3.447394 16 6 0 -1.463452 7.861277 5.799186 17 6 0 -2.194614 7.256426 8.036316 18 6 0 -0.876040 7.013184 7.769888 19 6 0 2.938077 4.697191 11.319815 20 6 0 0.107406 6.424091 8.696802 21 6 0 -0.143048 6.371280 10.074292 22 6 0 0.779559 5.802815 10.938209 23 6 0 1.975700 5.284879 10.427234 24 6 0 2.242332 5.339655 9.054885 25 6 0 1.310073 5.907212 8.199054 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175940 9.352367 1.966554 28 6 0 1.266822 9.841260 0.672426 29 6 0 0.287972 10.639851 0.103562 30 6 0 -0.828559 10.956995 0.870740 31 6 0 -0.919291 10.467349 2.162869 32 1 0 4.076003 11.811328 5.887865 33 1 0 0.771406 12.538898 3.458868 34 1 0 0.972243 7.973968 5.304236 35 1 0 -2.195427 8.928852 4.119155 36 1 0 -2.751094 7.052150 8.938955 37 1 0 -1.057141 6.791658 10.479503 38 1 0 0.584303 5.765072 12.003822 39 1 0 3.171252 4.936925 8.667229 40 1 0 1.505683 5.947086 7.133792 41 1 0 1.965946 8.735301 2.374558 42 1 0 0.401515 11.001122 -0.911383 43 1 0 -1.627581 11.577893 0.483160 44 1 0 -0.935373 11.038206 4.904209 45 1 0 -0.170928 10.053456 6.171986 46 1 0 -0.416196 6.479061 3.655980 47 1 0 -2.191970 6.465900 3.611663 48 1 0 -1.283461 7.386415 2.399216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828943 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660085 4.226031 4.800651 0.000000 5 N 5.455341 3.836744 5.507656 2.828441 0.000000 6 N 5.988583 5.139836 6.075739 3.061485 1.348130 7 N 7.641792 5.251813 5.409861 4.442720 2.188846 8 N 2.555487 5.214213 7.457860 2.798747 4.385226 9 N 9.343754 12.639379 13.276725 9.055628 10.181620 10 C 7.261167 5.785344 5.975646 4.018122 2.082180 11 C 6.583493 3.947926 5.079774 3.768510 1.345083 12 C 4.072239 2.987616 5.803451 2.416283 1.449926 13 C 4.022082 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723424 3.830976 5.624215 2.928522 5.027618 16 C 1.734033 4.174014 7.184706 2.957537 4.272599 17 C 1.716917 6.253450 9.556126 5.014120 5.939975 18 C 2.539502 6.282677 8.831305 4.117090 5.356483 19 C 8.188612 11.525902 12.373241 8.026634 9.186775 20 C 3.984472 7.575616 9.554483 4.799633 6.069665 21 C 4.696574 8.646024 10.900374 6.117822 7.060225 22 C 6.071608 9.877937 11.714460 7.006399 7.971084 23 C 6.755281 10.156923 11.315935 6.806659 8.012628 24 C 6.293543 9.271070 10.028358 5.655556 7.157110 25 C 4.977578 7.949319 9.074467 4.518075 6.133350 26 C 5.240963 2.369173 3.620518 2.355908 2.961308 27 C 6.417426 3.620924 2.346378 2.650796 3.586506 28 C 7.575818 4.072120 1.344007 4.036458 4.583979 29 C 7.802173 3.615401 2.349706 4.947211 5.053260 30 C 6.869409 2.344325 3.607781 4.795260 4.628403 31 C 5.549515 1.353413 4.062899 3.679245 3.617663 32 H 8.066894 6.859449 6.597263 4.739739 3.123490 33 H 6.730701 3.327918 4.891031 4.257212 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211333 35 H 2.834640 2.249576 6.202397 3.358529 4.122315 36 H 2.452738 7.156629 10.634052 6.077807 6.865257 37 H 4.417634 8.637849 11.406653 6.613485 7.306680 38 H 6.770948 10.732676 12.756600 8.026899 8.819915 39 H 7.120633 9.728823 9.891888 5.845365 7.487126 40 H 4.918627 7.345932 8.076868 3.669625 5.634509 41 H 6.582320 4.511638 2.585811 2.263553 3.718123 42 H 8.834633 4.505934 2.589361 5.990215 6.015620 43 H 7.292476 2.556686 4.508712 5.761354 5.358227 44 H 4.094040 2.295704 6.139561 3.359636 2.079055 45 H 3.531393 3.836879 6.740415 2.705416 2.048341 46 H 4.207478 4.672271 5.544076 2.582968 5.136754 47 H 3.481215 4.401041 6.593436 3.918878 5.940889 48 H 4.619408 3.527797 4.881480 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482072 6.443340 0.000000 9 N 9.226626 11.342729 7.628482 0.000000 10 C 1.319579 1.359508 5.770118 10.036206 0.000000 11 C 2.201611 1.320761 5.661935 11.376848 2.088952 12 C 2.435769 3.602660 3.348457 10.005693 3.475211 13 C 3.281139 4.363899 2.969615 10.015959 4.256210 14 C 4.615674 5.856864 2.477354 10.048672 5.712437 15 C 5.708994 6.853439 3.164233 10.350425 6.722953 16 C 4.749001 6.427862 1.301753 8.885607 6.008118 17 C 6.099308 8.074733 2.308079 7.753206 7.416369 18 C 5.304604 7.403414 1.381215 6.859984 6.612602 19 C 8.300365 10.467802 6.487943 1.157946 9.191689 20 C 5.693798 7.918935 2.466475 5.385840 6.928482 21 C 6.611556 8.855789 3.731815 4.830907 7.810697 22 C 7.333181 9.587412 4.877088 3.508291 8.431441 23 C 7.243603 9.466385 5.082413 2.596087 8.249665 24 C 6.415861 8.595084 4.250707 3.508462 7.417017 25 C 5.585013 7.778839 2.869286 4.832008 6.711773 26 C 3.966895 4.255788 4.433910 11.371273 4.564698 27 C 4.309450 4.309951 5.216096 11.583683 4.638588 28 C 5.373047 4.838835 6.564553 12.912241 5.451628 29 C 6.065415 5.296594 7.223297 13.976325 6.130126 30 C 5.827481 5.248699 6.683730 13.808645 6.073697 31 C 4.845509 4.745993 5.348105 12.568464 5.338825 32 H 2.099663 2.152073 6.403165 9.774096 1.080750 33 H 3.229925 2.150880 6.134316 12.304592 3.150092 34 H 3.217500 4.979441 1.976960 8.180750 4.341021 35 H 5.108579 6.100740 3.321219 10.943530 6.142663 36 H 6.975682 8.973548 3.350934 7.706435 8.281745 37 H 6.982003 9.175314 4.069058 5.637125 8.205635 38 H 8.167510 10.404967 5.836396 3.487779 9.238072 39 H 6.667189 8.741566 4.893224 3.488135 7.547722 40 H 5.161583 7.248540 2.520733 5.647753 6.258863 41 H 4.109486 4.393236 4.984459 10.807246 4.448873 42 H 7.001844 6.003193 8.298368 14.986523 6.937806 43 H 6.624284 5.926034 7.431452 14.701301 6.846828 44 H 3.264475 3.970737 4.034944 10.905967 4.128856 45 H 2.522226 4.196797 2.734171 9.136987 3.756746 46 H 5.583957 6.872665 2.968144 9.612554 6.585671 47 H 6.624212 7.853817 3.464340 10.531133 7.700265 48 H 6.029490 6.830848 4.169255 11.308419 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550131 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827468 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956880 2.518744 1.506673 2.483358 17 C 7.216376 4.762532 4.810456 3.914174 4.677896 18 C 6.681677 4.355883 4.268419 3.669688 4.344132 19 C 10.416609 8.933518 8.936509 8.922324 9.254539 20 C 7.409502 5.334400 5.286929 4.936466 5.475228 21 C 8.398703 6.367462 6.524061 6.143312 6.765015 22 C 9.285885 7.447348 7.593881 7.342763 7.879337 23 C 9.287198 7.636988 7.628061 7.536794 7.918075 24 C 8.404577 6.804743 6.607457 6.599828 6.859159 25 C 7.419879 5.607583 5.350491 5.236928 5.548537 26 C 3.205168 2.506618 1.523976 2.531176 3.006355 27 C 3.594042 3.568980 2.537009 3.623710 3.675212 28 C 4.222008 4.698987 3.806990 4.768802 4.683465 29 C 4.521127 5.054612 4.348157 5.121301 5.137050 30 C 4.213006 4.367994 3.843130 4.414477 4.679500 31 C 3.557298 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181541 6.619168 7.568810 33 H 1.081515 2.856638 3.538433 4.810238 5.840278 34 H 4.351804 2.646197 1.931005 2.508568 3.070562 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138713 5.719020 5.868393 4.950106 5.679109 37 H 8.633933 6.514798 6.807200 6.304223 7.042335 38 H 10.124771 8.307065 8.553997 8.274184 8.860384 39 H 8.659660 7.269178 6.956558 7.080027 7.201796 40 H 6.866577 5.127104 4.638567 4.612625 4.771426 41 H 3.908479 3.821084 2.739791 3.875014 3.818865 42 H 5.344763 6.099647 5.431097 6.173065 6.106080 43 H 4.865557 5.044486 4.688204 5.085152 5.396686 44 H 2.735434 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002348 4.198432 2.770033 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788156 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487256 3.722055 1.400473 26 C 3.861004 6.236261 5.758572 10.318905 6.777137 27 C 4.886595 7.252283 6.584913 10.595248 7.417062 28 C 6.136644 8.537551 7.934976 11.942421 8.798403 29 C 6.574808 8.974374 8.560385 12.966981 9.573349 30 C 5.854583 8.179597 7.946959 12.749740 9.092332 31 C 4.506720 6.814239 6.585726 11.490155 7.752053 32 H 6.804141 8.042613 7.147512 9.022855 7.256874 33 H 5.687866 7.593077 7.199479 11.312884 8.078844 34 H 2.488028 4.243596 3.227800 7.126638 3.828781 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673666 3.405601 39 H 6.185303 5.879681 4.636446 2.673585 3.405832 40 H 3.776382 4.027545 2.685849 4.597476 2.150748 41 H 4.924709 7.180030 6.336573 9.862504 6.983311 42 H 7.639927 10.041114 9.638479 13.991995 10.646734 43 H 6.488475 8.720480 8.631210 13.624330 9.850673 44 H 3.342564 5.069285 4.941300 9.816929 6.063102 45 H 2.572012 3.923571 3.506241 8.053300 4.429950 46 H 2.756918 4.791076 4.173845 8.553396 5.068242 47 H 2.695009 4.494718 4.395683 9.426628 5.580996 48 H 3.437686 5.711741 5.399020 10.228900 6.520749 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086335 9.047950 7.954695 6.739806 27 C 8.738536 9.656450 9.421634 8.214834 7.122580 28 C 10.120453 11.042317 10.789782 9.564606 8.492863 29 C 10.854581 11.875528 11.751696 10.584791 9.432898 30 C 10.305536 11.423903 11.461386 10.390627 9.153046 31 C 8.942647 10.082190 10.175397 9.153633 7.886726 32 H 8.057338 8.513211 8.222633 7.434711 6.917410 33 H 9.090631 10.065557 10.130610 9.236241 8.169382 34 H 5.154213 6.040918 5.872243 4.756060 3.572895 35 H 6.798315 8.069829 8.394564 7.545692 6.169636 36 H 2.924804 4.245393 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129244 8.760770 7.498905 6.507919 42 H 11.933862 12.945199 12.795224 11.608933 10.477284 43 H 11.013740 12.184166 12.307326 11.285668 10.016060 44 H 7.009832 8.170648 8.489932 7.733009 6.498087 45 H 5.365369 6.456645 6.741994 6.029499 4.847031 46 H 6.425026 7.410668 7.279912 6.124884 4.893520 47 H 6.780310 7.933974 8.075660 7.110564 5.798326 48 H 7.825460 8.926267 8.915585 7.805023 6.523234 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532171 5.462008 6.242873 7.012824 7.067967 33 H 3.045910 3.541839 3.909853 3.885636 3.429390 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066189 36 H 7.287321 8.326281 9.605117 10.008580 9.167336 37 H 8.326616 9.165925 10.529939 11.148007 10.475238 38 H 10.060327 10.675461 12.061578 12.863416 12.365183 39 H 8.191130 8.269005 9.570591 10.685179 10.631320 40 H 5.930220 6.197178 7.547906 8.539848 8.353065 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918366 4.970057 4.035700 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347295 3.693907 4.799846 5.516131 5.289565 47 H 4.007517 4.730844 5.656448 5.989887 5.435208 48 H 2.667807 3.178178 3.938529 4.280686 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374546 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969838 4.927911 0.000000 35 H 2.796883 7.125156 4.719165 3.514307 0.000000 36 H 7.806050 8.863870 8.517263 5.284332 5.202042 37 H 9.093740 8.522288 9.255467 5.683277 6.805682 38 H 11.009839 9.281924 10.905777 7.064996 8.938924 39 H 9.467039 7.469997 9.522409 5.036764 8.088368 40 H 7.143063 6.522900 7.582626 2.782100 5.628248 41 H 3.371854 5.124218 4.131587 3.185920 4.516426 42 H 3.388285 7.770976 4.647652 6.937097 6.028660 43 H 2.134573 7.861055 3.941257 6.556686 4.534350 44 H 2.800193 5.165190 2.693359 3.631608 2.579423 45 H 4.099314 4.605135 3.798214 2.526678 3.094745 46 H 4.288231 7.320809 6.178259 2.622834 3.062951 47 H 4.441881 8.546472 6.759160 3.892468 2.514695 48 H 3.111372 7.776528 5.647426 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304478 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753938 4.298273 4.959764 2.479107 0.000000 41 H 8.256801 8.866055 10.171230 7.448363 5.535006 42 H 11.070794 12.231090 13.937437 11.670293 9.564900 43 H 9.656350 11.097761 13.092248 11.580597 9.260358 44 H 5.955222 7.009415 8.973286 8.261375 6.070363 45 H 4.829203 5.475344 7.278112 6.601158 4.538543 46 H 5.804309 6.860685 8.437846 6.352998 4.008964 47 H 5.388538 6.968585 8.867197 7.527327 5.132952 48 H 6.710727 8.105306 9.917951 8.070468 5.680422 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522394 6.479082 6.126363 4.755358 4.377984 47 H 4.895801 6.910308 6.019845 4.914844 4.848754 48 H 3.518344 5.183177 4.621490 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867334974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000004 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000060 -0.000002942 -0.000001198 2 9 -0.000000965 -0.000001316 -0.000000271 3 9 0.000001005 0.000002813 0.000000849 4 8 0.000000467 0.000000746 0.000000270 5 7 -0.000001891 0.000000675 0.000000842 6 7 -0.000002083 0.000001402 0.000001076 7 7 -0.000002775 0.000002112 0.000001681 8 7 0.000000610 -0.000000815 -0.000000548 9 7 0.000001307 0.000001295 0.000000179 10 6 -0.000002599 0.000002237 0.000001573 11 6 -0.000002596 0.000001187 0.000001275 12 6 -0.000001371 -0.000000305 0.000000273 13 6 -0.000000201 0.000000076 0.000000030 14 6 0.000000572 -0.000001078 -0.000000593 15 6 0.000001792 -0.000000854 -0.000000806 16 6 0.000000447 -0.000001579 -0.000000680 17 6 0.000000078 -0.000002590 -0.000001079 18 6 0.000000457 -0.000001451 -0.000000818 19 6 0.000000983 0.000000881 -0.000000130 20 6 0.000000615 -0.000000895 -0.000000529 21 6 0.000000198 -0.000001426 -0.000000547 22 6 0.000000479 -0.000000907 -0.000000502 23 6 0.000001056 0.000000187 -0.000000137 24 6 0.000001359 0.000000772 0.000000085 25 6 0.000001277 0.000000165 -0.000000275 26 6 -0.000000025 0.000000386 0.000000124 27 6 0.000000503 0.000001400 0.000000426 28 6 0.000000480 0.000001772 0.000000657 29 6 0.000000067 0.000001168 0.000000411 30 6 -0.000000416 0.000000079 0.000000144 31 6 -0.000000525 -0.000000296 0.000000041 32 1 -0.000002769 0.000002903 0.000001929 33 1 -0.000002567 0.000000822 0.000000975 34 1 0.000000504 0.000000573 0.000000082 35 1 0.000000105 -0.000001738 -0.000000743 36 1 0.000000049 -0.000003244 -0.000001324 37 1 -0.000000281 -0.000002230 -0.000000835 38 1 0.000000044 -0.000001248 -0.000000535 39 1 0.000001825 0.000001617 0.000000136 40 1 0.000001522 0.000000604 -0.000000193 41 1 0.000000824 0.000001974 0.000000577 42 1 0.000000098 0.000001445 0.000000570 43 1 -0.000000822 -0.000000471 0.000000032 44 1 -0.000001837 -0.000000895 0.000000123 45 1 -0.000001455 -0.000000549 0.000000160 46 1 0.000002224 -0.000000208 -0.000000698 47 1 0.000002251 -0.000001619 -0.000001281 48 1 0.000001919 -0.000000633 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003244 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000059 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 48 DE= -2.41D-11 DEPred=-9.98D-12 R= 2.41D+00 Trust test= 2.41D+00 RLast= 4.11D-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 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00256 0.00306 0.00425 0.00634 Eigenvalues --- 0.00714 0.00999 0.01161 0.01519 0.01646 Eigenvalues --- 0.01721 0.01807 0.01906 0.02075 0.02101 Eigenvalues --- 0.02148 0.02157 0.02179 0.02193 0.02201 Eigenvalues --- 0.02210 0.02214 0.02220 0.02234 0.02246 Eigenvalues --- 0.02261 0.02265 0.02285 0.02332 0.02384 Eigenvalues --- 0.02490 0.02673 0.02793 0.03583 0.04462 Eigenvalues --- 0.04647 0.05008 0.05206 0.05531 0.05553 Eigenvalues --- 0.05669 0.05926 0.06713 0.06964 0.07732 Eigenvalues --- 0.07878 0.08511 0.08729 0.09480 0.12715 Eigenvalues --- 0.13827 0.15603 0.15700 0.15888 0.15981 Eigenvalues --- 0.15993 0.15995 0.16001 0.16003 0.16004 Eigenvalues --- 0.16020 0.16046 0.16261 0.17510 0.17852 Eigenvalues --- 0.19109 0.20045 0.21060 0.21784 0.22038 Eigenvalues --- 0.22471 0.22957 0.23038 0.23563 0.23953 Eigenvalues --- 0.24067 0.24621 0.24782 0.24836 0.24986 Eigenvalues --- 0.25112 0.25202 0.25902 0.26129 0.26548 Eigenvalues --- 0.27825 0.29297 0.30440 0.30719 0.31321 Eigenvalues --- 0.33213 0.33730 0.34472 0.34533 0.34658 Eigenvalues --- 0.34696 0.34780 0.34967 0.35389 0.35489 Eigenvalues --- 0.35499 0.35537 0.35546 0.35572 0.35654 Eigenvalues --- 0.35756 0.35862 0.36156 0.36349 0.38323 Eigenvalues --- 0.39024 0.39602 0.39755 0.41959 0.42502 Eigenvalues --- 0.42863 0.43746 0.45622 0.45863 0.46408 Eigenvalues --- 0.46561 0.47021 0.47202 0.47354 0.47645 Eigenvalues --- 0.48086 0.49539 0.50120 0.52134 0.52951 Eigenvalues --- 0.53654 0.53947 0.54826 0.56185 0.60080 Eigenvalues --- 0.64882 0.67495 1.29602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.99040396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53071470D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73997 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14318 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90216 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90417 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91243 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11270 -0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23919 0.00000 0.00000 -0.00002 -0.00002 1.23917 D6 -0.88044 -0.00000 0.00000 -0.00002 -0.00002 -0.88046 D7 -2.97872 0.00000 0.00000 -0.00002 -0.00002 -2.97874 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 0.00001 0.00001 3.08487 D10 -0.00736 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 0.000254 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.420042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962988 7.948258 6.665625 2 9 0 -2.010514 10.803520 2.889488 3 9 0 2.351559 9.527638 -0.056488 4 8 0 1.106995 8.410699 4.443484 5 7 0 1.133787 11.171657 5.057072 6 7 0 2.183381 10.902641 5.859218 7 7 0 2.699785 12.557981 4.411474 8 7 0 -0.483241 7.355961 6.490837 9 7 0 3.712868 4.223865 12.038483 10 6 0 3.095184 11.758093 5.437193 11 6 0 1.460201 12.154661 4.198934 12 6 0 -0.086797 10.393276 5.138232 13 6 0 -0.044899 9.172962 4.183256 14 6 0 -1.330342 8.308390 4.366551 15 6 0 -1.303972 7.079815 3.447377 16 6 0 -1.463466 7.861260 5.799177 17 6 0 -2.194638 7.256363 8.036291 18 6 0 -0.876054 7.013161 7.769876 19 6 0 2.938100 4.697279 11.319836 20 6 0 0.107399 6.424094 8.696797 21 6 0 -0.143077 6.371251 10.074281 22 6 0 0.779540 5.802814 10.938207 23 6 0 1.975712 5.284936 10.427246 24 6 0 2.242365 5.339743 9.054903 25 6 0 1.310096 5.907272 8.199063 26 6 0 0.061687 9.664236 2.744578 27 6 0 1.175923 9.352353 1.966540 28 6 0 1.266804 9.841260 0.672419 29 6 0 0.287966 10.639878 0.103570 30 6 0 -0.828554 10.957032 0.870760 31 6 0 -0.919287 10.467371 2.162884 32 1 0 4.076051 11.811248 5.887855 33 1 0 0.771433 12.538903 3.458912 34 1 0 0.972238 7.973940 5.304219 35 1 0 -2.195434 8.928867 4.119164 36 1 0 -2.751122 7.052064 8.938922 37 1 0 -1.057194 6.791586 10.479483 38 1 0 0.584267 5.765048 12.003815 39 1 0 3.171309 4.937060 8.667257 40 1 0 1.505725 5.947170 7.133804 41 1 0 1.965921 8.735267 2.374531 42 1 0 0.401509 11.001161 -0.911371 43 1 0 -1.627568 11.577949 0.483195 44 1 0 -0.935340 11.038195 4.904222 45 1 0 -0.170904 10.053423 6.171990 46 1 0 -0.416247 6.479052 3.655952 47 1 0 -2.192020 6.465922 3.611645 48 1 0 -1.283502 7.386431 2.399201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828969 0.000000 3 F 8.713534 5.416118 0.000000 4 O 4.660099 4.226033 4.800651 0.000000 5 N 5.455392 3.836740 5.507655 2.828444 0.000000 6 N 5.988638 5.139832 6.075730 3.061484 1.348130 7 N 7.641842 5.251809 5.409892 4.442742 2.188845 8 N 2.555486 5.214205 7.457864 2.798745 4.385202 9 N 9.343755 12.639346 13.276727 9.055614 10.181530 10 C 7.261221 5.785340 5.975654 4.018134 2.082181 11 C 6.583540 3.947922 5.079801 3.768529 1.345082 12 C 4.072286 2.987614 5.803449 2.416283 1.449927 13 C 4.022102 2.862900 4.883056 1.405569 2.479442 14 C 2.842705 2.978258 5.882706 2.440696 3.840188 15 C 3.723392 3.830982 5.624218 2.928522 5.027619 16 C 1.734033 4.174020 7.184709 2.957542 4.272606 17 C 1.716917 6.253463 9.556133 5.014133 5.940007 18 C 2.539502 6.282675 8.831311 4.117096 5.356477 19 C 8.188613 11.525872 12.373243 8.026621 9.186693 20 C 3.984471 7.575603 9.554488 4.799632 6.069631 21 C 4.696572 8.646015 10.900389 6.117834 7.060217 22 C 6.071606 9.877921 11.714473 7.006405 7.971054 23 C 6.755282 10.156897 11.315938 6.806648 8.012558 24 C 6.293544 9.271039 10.028351 5.655529 7.157011 25 C 4.977580 7.949294 9.074460 4.518049 6.133264 26 C 5.240978 2.369174 3.620518 2.355909 2.961308 27 C 6.417435 3.620925 2.346378 2.650795 3.586507 28 C 7.575825 4.072119 1.344008 4.036457 4.583976 29 C 7.802185 3.615401 2.349705 4.947212 5.053255 30 C 6.869424 2.344324 3.607780 4.795260 4.628396 31 C 5.549534 1.353413 4.062899 3.679246 3.617659 32 H 8.066950 6.859445 6.597269 4.739750 3.123491 33 H 6.730746 3.327916 4.891068 4.257235 2.134193 34 H 4.164143 4.768045 5.749233 0.974567 3.211320 35 H 2.834643 2.249582 6.202398 3.358530 4.122316 36 H 2.452739 7.156645 10.634060 6.077822 6.865298 37 H 4.417629 8.637850 11.406677 6.613510 7.306706 38 H 6.770945 10.732663 12.756619 8.026912 8.819900 39 H 7.120635 9.728785 9.891871 5.845324 7.486997 40 H 4.918632 7.345903 8.076849 3.669575 5.634396 41 H 6.582326 4.511639 2.585812 2.263552 3.718127 42 H 8.834644 4.505934 2.589361 5.990215 6.015614 43 H 7.292493 2.556685 4.508712 5.761354 5.358219 44 H 4.094094 2.295696 6.139554 3.359635 2.079053 45 H 3.531449 3.836877 6.740416 2.705420 2.048342 46 H 4.207445 4.672277 5.544081 2.582969 5.136758 47 H 3.481165 4.401046 6.593438 3.918879 5.940891 48 H 4.619383 3.527807 4.881480 3.307974 5.218764 6 7 8 9 10 6 N 0.000000 7 N 2.258935 0.000000 8 N 4.482048 6.443324 0.000000 9 N 9.226521 11.342622 7.628482 0.000000 10 C 1.319579 1.359507 5.770100 10.036093 0.000000 11 C 2.201611 1.320762 5.661917 11.376756 2.088953 12 C 2.435771 3.602661 3.348430 10.005626 3.475213 13 C 3.281138 4.363912 2.969607 10.015935 4.256216 14 C 4.615673 5.856874 2.477356 10.048674 5.712443 15 C 5.708993 6.853456 3.164254 10.350469 6.722963 16 C 4.749009 6.427874 1.301753 8.885607 6.008130 17 C 6.099347 8.074765 2.308079 7.753207 7.416408 18 C 5.304602 7.403413 1.381215 6.859984 6.612603 19 C 8.300269 10.467707 6.487943 1.157946 9.191586 20 C 5.693763 7.918904 2.466474 5.385840 6.928451 21 C 6.611554 8.855782 3.731815 4.830907 7.810697 22 C 7.333153 9.587380 4.877087 3.508290 8.431412 23 C 7.243522 9.466307 5.082412 2.596087 8.249582 24 C 6.415739 8.594976 4.250706 3.508463 7.416896 25 C 5.584908 7.778752 2.869285 4.832009 6.711674 26 C 3.966889 4.255804 4.433907 11.371254 4.564703 27 C 4.309444 4.309978 5.216097 11.583674 4.638597 28 C 5.373038 4.838858 6.564553 12.912233 5.451633 29 C 6.065404 5.296606 7.223299 13.976312 6.130123 30 C 5.827471 5.248702 6.683727 13.808623 6.073691 31 C 4.845502 4.745998 5.348101 12.568439 5.338824 32 H 2.099664 2.152072 6.403149 9.773971 1.080750 33 H 3.229926 2.150879 6.134302 12.304508 3.150092 34 H 3.217481 4.979443 1.976962 8.180735 4.341014 35 H 5.108580 6.100745 3.321215 10.943523 6.142667 36 H 6.975732 8.973589 3.350934 7.706436 8.281794 37 H 6.982044 9.175344 4.069059 5.637124 8.205676 38 H 8.167503 10.404951 5.836395 3.487777 9.238064 39 H 6.667026 8.741422 4.893222 3.488137 7.547556 40 H 5.161441 7.248426 2.520731 5.647754 6.258730 41 H 4.109482 4.393272 4.984461 10.807245 4.448889 42 H 7.001832 6.003203 8.298370 14.986512 6.937802 43 H 6.624273 5.926030 7.431448 14.701275 6.846819 44 H 3.264477 3.970729 4.034921 10.905898 4.128854 45 H 2.522232 4.196794 2.734140 9.136913 3.756748 46 H 5.583957 6.872688 2.968170 9.612610 6.585684 47 H 6.624213 7.853832 3.464367 10.531197 7.700275 48 H 6.029488 6.830867 4.169272 11.308461 6.893019 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340075 1.550128 0.000000 14 C 4.754895 2.547281 1.559951 0.000000 15 C 5.827483 3.914017 2.551088 1.534592 0.000000 16 C 5.435246 2.956885 2.518748 1.506673 2.483356 17 C 7.216404 4.762558 4.810469 3.914174 4.677882 18 C 6.681672 4.355875 4.268419 3.669689 4.344140 19 C 10.416525 8.933454 8.936486 8.922325 9.254580 20 C 7.409471 5.334370 5.286920 4.936467 5.475248 21 C 8.398693 6.367451 6.524063 6.143313 6.765027 22 C 9.285853 7.447321 7.593876 7.342763 7.879357 23 C 9.287128 7.636933 7.628042 7.536796 7.918111 24 C 8.404482 6.804667 6.607426 6.599829 6.859205 25 C 7.419800 5.607515 5.350462 5.236929 5.548578 26 C 3.205184 2.506616 1.523976 2.531177 3.006357 27 C 3.594068 3.568979 2.537009 3.623710 3.675213 28 C 4.222030 4.698983 3.806989 4.768802 4.683468 29 C 4.521139 5.054609 4.348158 5.121304 5.137058 30 C 4.213010 4.367990 3.843130 4.414481 4.679508 31 C 3.557303 3.090505 2.553811 3.112284 3.643274 32 H 3.132580 4.461153 5.181547 6.619174 7.568820 33 H 1.081515 2.856640 3.538450 4.810250 5.840298 34 H 4.351804 2.646184 1.931004 2.508575 3.070578 35 H 4.876041 2.762126 2.165293 1.092967 2.159861 36 H 8.138748 5.719053 5.868408 4.950106 5.679091 37 H 8.633954 6.514814 6.807214 6.304224 7.042335 38 H 10.124752 8.307049 8.553998 8.274184 8.860400 39 H 8.659536 7.269083 6.956516 7.080028 7.201852 40 H 6.866475 5.127016 4.638524 4.612627 4.771480 41 H 3.908510 3.821084 2.739792 3.875012 3.818864 42 H 5.344773 6.099644 5.431097 6.173069 6.106088 43 H 4.865555 5.044482 4.688204 5.085156 5.396694 44 H 2.735424 1.091195 2.189011 2.810151 4.234036 45 H 3.311896 1.091434 2.178566 2.765691 4.189237 46 H 6.002368 4.198432 2.770036 2.164948 1.092005 47 H 6.785674 4.710259 3.502133 2.169576 1.092006 48 H 5.788174 4.239753 2.812238 2.173169 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595729 2.535412 1.474233 4.227894 0.000000 21 C 4.715938 3.024191 2.501917 3.721187 1.401068 22 C 5.973098 4.402233 3.774156 2.455041 2.421090 23 C 6.315411 5.195672 4.263912 1.438141 2.789754 24 C 5.539944 4.939433 3.765124 2.454940 2.421185 25 C 4.155739 3.758950 2.487257 3.722057 1.400473 26 C 3.861008 6.236271 5.758574 10.318888 6.777132 27 C 4.886597 7.252291 6.584917 10.595240 7.417062 28 C 6.136646 8.537558 7.934979 11.942415 8.798403 29 C 6.574813 8.974383 8.560389 12.966970 9.573348 30 C 5.854588 8.179607 7.946960 12.749720 9.092326 31 C 4.506725 6.814250 6.585726 11.490133 7.752044 32 H 6.804154 8.042655 7.147516 9.022744 7.256844 33 H 5.687878 7.593103 7.199475 11.312808 8.078817 34 H 2.488038 4.243612 3.227808 7.126624 3.828780 35 H 2.120851 4.259244 4.328787 9.803530 5.703653 36 H 3.488675 1.079887 2.209991 6.601592 2.936684 37 H 4.818145 2.734773 2.724679 4.588539 2.160855 38 H 6.861841 5.068292 4.649362 2.673665 3.405600 39 H 6.185302 5.879684 4.636447 2.673586 3.405832 40 H 3.776382 4.027550 2.685851 4.597476 2.150748 41 H 4.924711 7.180037 6.336578 9.862503 6.983314 42 H 7.639932 10.041122 9.638483 13.991985 10.646734 43 H 6.488480 8.720489 8.631210 13.624307 9.850665 44 H 3.342570 5.069313 4.941294 9.816866 6.063074 45 H 2.572019 3.923604 3.506233 8.053230 4.429914 46 H 2.756915 4.791061 4.173856 8.553448 5.068269 47 H 2.695006 4.494697 4.395694 9.426688 5.581026 48 H 3.437686 5.711731 5.399027 10.228939 6.520768 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791679 2.429223 1.399083 0.000000 25 C 2.417319 2.792008 2.407311 1.386966 0.000000 26 C 8.038048 9.086332 9.047935 7.954671 6.739785 27 C 8.738546 9.656456 9.421628 8.214817 7.122564 28 C 10.120462 11.042322 10.789777 9.564592 8.492850 29 C 10.854587 11.875528 11.751688 10.584775 9.432884 30 C 10.305536 11.423896 11.461370 10.390604 9.153028 31 C 8.942645 10.082182 10.175378 9.153607 7.886704 32 H 8.057342 8.513185 8.222544 7.434579 6.917305 33 H 9.090620 10.065526 10.130548 9.236160 8.169315 34 H 5.154225 6.040922 5.872232 4.756033 3.572868 35 H 6.798308 8.069822 8.394557 7.545687 6.169632 36 H 2.924799 4.245390 5.261256 5.280190 4.283858 37 H 1.084657 2.135811 3.386922 3.876128 3.403879 38 H 2.149329 1.084011 2.156895 3.409730 3.875977 39 H 3.875793 3.409883 2.155930 1.084141 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326019 9.129256 8.760770 7.498891 6.507905 42 H 11.933867 12.945200 12.795216 11.608919 10.477272 43 H 11.013735 12.184155 12.307306 11.285644 10.016040 44 H 7.009819 8.170618 8.489877 7.732937 6.498025 45 H 5.365356 6.456613 6.741931 6.029414 4.846953 46 H 6.425044 7.410698 7.279959 6.124942 4.893572 47 H 6.780325 7.934002 8.075713 7.110633 5.798389 48 H 7.825472 8.926287 8.915619 7.805064 6.523270 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403641 1.386377 0.000000 29 C 2.824536 2.432457 1.385461 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718914 2.393322 1.384769 32 H 5.532175 5.462016 6.242875 7.012820 7.067961 33 H 3.045935 3.541876 3.909886 3.885660 3.429403 34 H 3.199681 3.616850 5.002722 5.884063 5.638904 35 H 2.743146 4.022335 4.969870 5.021934 4.066194 36 H 7.287333 8.326291 9.605125 10.008591 9.167348 37 H 8.326630 9.165944 10.529957 11.148021 10.475245 38 H 10.060329 10.675472 12.061589 12.863421 12.365180 39 H 8.191096 8.268977 9.570567 10.685154 10.631290 40 H 5.930188 6.197149 7.547882 8.539826 8.353041 41 H 2.150820 1.082288 2.146898 3.405927 3.873843 42 H 3.907533 3.405974 2.145342 1.083293 2.165870 43 H 3.410240 3.874681 3.380722 2.166416 1.083590 44 H 2.746977 3.991173 4.918358 4.970049 4.035691 45 H 3.457270 4.471157 5.688348 6.113935 5.417753 46 H 3.347300 3.693910 4.799851 5.516140 5.289574 47 H 4.007520 4.730845 5.656450 5.989894 5.435215 48 H 2.667811 3.178178 3.938531 4.280695 3.910537 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971442 4.165302 0.000000 34 H 4.434303 4.969831 4.927917 0.000000 35 H 2.796887 7.125160 4.719173 3.514312 0.000000 36 H 7.806063 8.863923 8.517294 5.284348 5.202043 37 H 9.093747 8.522339 9.255482 5.683301 6.805676 38 H 11.009834 9.281921 10.905756 7.065007 8.938916 39 H 9.467004 7.469812 9.522304 5.036723 8.088363 40 H 7.143034 6.522758 7.582543 2.782047 5.628246 41 H 3.371854 5.124231 4.131625 3.185921 4.516426 42 H 3.388285 7.770970 4.647673 6.937099 6.028664 43 H 2.134573 7.861046 3.941260 6.556687 4.534355 44 H 2.800184 5.165190 2.693348 3.631599 2.579422 45 H 4.099312 4.605139 3.798210 2.526668 3.094745 46 H 4.288238 7.320822 6.178284 2.622853 3.062951 47 H 4.441886 8.546482 6.759177 3.892486 2.514694 48 H 3.111380 7.776536 5.647451 3.724601 2.483747 36 37 38 39 40 36 H 0.000000 37 H 2.304467 0.000000 38 H 4.709013 2.464095 0.000000 39 H 6.294620 4.960209 4.302438 0.000000 40 H 4.753944 4.298274 4.959764 2.479107 0.000000 41 H 8.256809 8.866080 10.171248 7.448338 5.534975 42 H 11.070804 12.231103 13.937443 11.670270 9.564881 43 H 9.656362 11.097764 13.092239 11.580565 9.260335 44 H 5.955259 7.009427 8.973267 8.261286 6.070286 45 H 4.829244 5.475362 7.278093 6.601055 4.538445 46 H 5.804288 6.860690 8.437870 6.353068 4.009031 47 H 5.388510 6.968578 8.867216 7.527412 5.133033 48 H 6.710712 8.105307 9.917966 8.070519 5.680469 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528765 0.000000 44 H 4.485546 5.967382 4.507327 0.000000 45 H 4.552389 7.169369 6.066996 1.778025 0.000000 46 H 3.522395 6.479091 6.126372 4.755356 4.377987 47 H 4.895800 6.910315 6.019853 4.914842 4.848757 48 H 3.518340 5.183186 4.621502 4.442040 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776201 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358657 0.0722460 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868483036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000038 -0.000023 0.000023 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1397 190. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3027 2461. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000194 -0.000002965 -0.000001111 2 9 -0.000001096 -0.000001405 -0.000000124 3 9 0.000000707 0.000002846 0.000001243 4 8 -0.000000215 0.000001279 0.000000046 5 7 -0.000002107 0.000000363 0.000001399 6 7 -0.000002141 0.000001331 0.000001339 7 7 -0.000003139 0.000002384 0.000001073 8 7 0.000001096 -0.000000989 -0.000000578 9 7 0.000001835 0.000000962 0.000000628 10 6 -0.000003004 0.000001865 0.000001800 11 6 -0.000001633 0.000001676 0.000000477 12 6 -0.000001335 0.000000937 0.000000458 13 6 0.000001100 -0.000001349 0.000000040 14 6 -0.000000236 -0.000001270 -0.000000772 15 6 0.000001953 -0.000000957 -0.000001334 16 6 0.000000482 -0.000000853 -0.000000954 17 6 0.000000527 -0.000002444 -0.000001168 18 6 0.000000236 -0.000001598 -0.000000559 19 6 0.000000230 0.000001245 -0.000000806 20 6 0.000000442 -0.000000828 -0.000000658 21 6 0.000000108 -0.000001197 -0.000000313 22 6 0.000000419 -0.000000949 -0.000000028 23 6 0.000001201 0.000000165 0.000000062 24 6 0.000001778 0.000000566 -0.000000204 25 6 0.000001329 0.000000069 -0.000000340 26 6 -0.000000303 0.000000401 0.000000380 27 6 0.000000036 0.000001724 0.000000602 28 6 0.000001401 0.000001763 -0.000000361 29 6 -0.000000420 0.000000938 0.000001068 30 6 -0.000000663 0.000000194 0.000000076 31 6 -0.000000002 -0.000000453 -0.000000306 32 1 -0.000002871 0.000002802 0.000001963 33 1 -0.000002788 0.000000700 0.000001272 34 1 0.000000396 0.000000528 0.000000123 35 1 0.000000275 -0.000001779 -0.000000801 36 1 -0.000000072 -0.000003230 -0.000001349 37 1 -0.000000201 -0.000002280 -0.000000874 38 1 0.000000024 -0.000001178 -0.000000607 39 1 0.000001745 0.000001567 0.000000119 40 1 0.000001498 0.000000536 -0.000000121 41 1 0.000000939 0.000001881 0.000000609 42 1 0.000000174 0.000001472 0.000000434 43 1 -0.000000700 -0.000000516 0.000000028 44 1 -0.000001738 -0.000001016 0.000000511 45 1 -0.000001556 -0.000000720 0.000000037 46 1 0.000002293 -0.000000292 -0.000000571 47 1 0.000002356 -0.000001461 -0.000001214 48 1 0.000001834 -0.000000468 -0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003230 RMS 0.000001273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000857 RMS 0.000000182 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 49 DE= 2.55D-11 DEPred=-3.42D-11 R=-7.45D-01 Trust test=-7.45D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00266 0.00308 0.00351 0.00610 Eigenvalues --- 0.00706 0.00964 0.01048 0.01404 0.01642 Eigenvalues --- 0.01738 0.01813 0.01911 0.02075 0.02102 Eigenvalues --- 0.02149 0.02157 0.02181 0.02194 0.02202 Eigenvalues --- 0.02210 0.02213 0.02225 0.02233 0.02246 Eigenvalues --- 0.02261 0.02267 0.02269 0.02288 0.02398 Eigenvalues --- 0.02488 0.02727 0.02794 0.03593 0.04522 Eigenvalues --- 0.04785 0.04934 0.05156 0.05499 0.05570 Eigenvalues --- 0.05663 0.05918 0.06736 0.07041 0.07469 Eigenvalues --- 0.07739 0.08480 0.08706 0.09431 0.12763 Eigenvalues --- 0.14835 0.15591 0.15780 0.15925 0.15984 Eigenvalues --- 0.15992 0.15994 0.16002 0.16002 0.16009 Eigenvalues --- 0.16013 0.16054 0.16380 0.17731 0.17971 Eigenvalues --- 0.19026 0.20021 0.20712 0.22013 0.22221 Eigenvalues --- 0.22631 0.22947 0.23077 0.23564 0.24034 Eigenvalues --- 0.24068 0.24648 0.24803 0.24895 0.24964 Eigenvalues --- 0.25187 0.25235 0.25903 0.26158 0.26664 Eigenvalues --- 0.27814 0.29255 0.30329 0.30708 0.30998 Eigenvalues --- 0.33239 0.33541 0.34387 0.34533 0.34623 Eigenvalues --- 0.34670 0.34700 0.34960 0.35391 0.35491 Eigenvalues --- 0.35497 0.35539 0.35550 0.35589 0.35650 Eigenvalues --- 0.35757 0.35911 0.36158 0.36213 0.37861 Eigenvalues --- 0.38927 0.39578 0.39852 0.41966 0.42540 Eigenvalues --- 0.43103 0.43846 0.45770 0.45855 0.46437 Eigenvalues --- 0.46693 0.46974 0.47135 0.47346 0.47528 Eigenvalues --- 0.48092 0.49304 0.50071 0.51277 0.52556 Eigenvalues --- 0.53146 0.53658 0.54089 0.56136 0.60133 Eigenvalues --- 0.65140 0.67855 1.30084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.52479402D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52883 0.47117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73997 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 -0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14318 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90216 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.089356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962976 7.948288 6.665638 2 9 0 -2.010524 10.803503 2.889473 3 9 0 2.351573 9.527642 -0.056476 4 8 0 1.107000 8.410724 4.443499 5 7 0 1.133768 11.171681 5.057073 6 7 0 2.183354 10.902680 5.859234 7 7 0 2.699777 12.557986 4.411456 8 7 0 -0.483235 7.355966 6.490840 9 7 0 3.712853 4.223805 12.038466 10 6 0 3.095163 11.758120 5.437197 11 6 0 1.460193 12.154665 4.198914 12 6 0 -0.086812 10.393295 5.138229 13 6 0 -0.044898 9.172974 4.183261 14 6 0 -1.330336 8.308393 4.366554 15 6 0 -1.303950 7.079814 3.447386 16 6 0 -1.463458 7.861272 5.799183 17 6 0 -2.194626 7.256392 8.036303 18 6 0 -0.876046 7.013174 7.769883 19 6 0 2.938088 4.697233 11.319824 20 6 0 0.107403 6.424094 8.696800 21 6 0 -0.143063 6.371262 10.074287 22 6 0 0.779548 5.802809 10.938208 23 6 0 1.975707 5.284907 10.427240 24 6 0 2.242352 5.339703 9.054894 25 6 0 1.310088 5.907247 8.199059 26 6 0 0.061689 9.664239 2.744580 27 6 0 1.175931 9.352362 1.966548 28 6 0 1.266812 9.841258 0.672422 29 6 0 0.287966 10.639860 0.103564 30 6 0 -0.828560 10.957009 0.870747 31 6 0 -0.919291 10.467359 2.162875 32 1 0 4.076026 11.811281 5.887867 33 1 0 0.771430 12.538893 3.458881 34 1 0 0.972239 7.973960 5.304230 35 1 0 -2.195431 8.928862 4.119160 36 1 0 -2.751109 7.052101 8.938936 37 1 0 -1.057170 6.791615 10.479493 38 1 0 0.584282 5.765051 12.003818 39 1 0 3.171285 4.937000 8.667243 40 1 0 1.505709 5.947137 7.133799 41 1 0 1.965934 8.735288 2.374547 42 1 0 0.401509 11.001134 -0.911380 43 1 0 -1.627578 11.577915 0.483173 44 1 0 -0.935359 11.038206 4.904215 45 1 0 -0.170921 10.053445 6.171988 46 1 0 -0.416219 6.479062 3.655964 47 1 0 -2.191993 6.465914 3.611655 48 1 0 -1.283483 7.386429 2.399209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828958 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660091 4.226031 4.800651 0.000000 5 N 5.455369 3.836745 5.507659 2.828440 0.000000 6 N 5.988608 5.139837 6.075743 3.061484 1.348130 7 N 7.641821 5.251816 5.409867 4.442719 2.188846 8 N 2.555487 5.214208 7.457860 2.798744 4.385211 9 N 9.343754 12.639364 13.276724 9.055622 10.181577 10 C 7.261193 5.785346 5.975651 4.018119 2.082180 11 C 6.583522 3.947930 5.079780 3.768509 1.345083 12 C 4.072267 2.987615 5.803451 2.416283 1.449926 13 C 4.022093 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840188 15 C 3.723407 3.830975 5.624212 2.928523 5.027618 16 C 1.734033 4.174016 7.184706 2.957538 4.272601 17 C 1.716917 6.253458 9.556128 5.014125 5.939992 18 C 2.539502 6.282677 8.831306 4.117092 5.356479 19 C 8.188612 11.525889 12.373240 8.026628 9.186736 20 C 3.984472 7.575611 9.554484 4.799632 6.069648 21 C 4.696574 8.646023 10.900381 6.117829 7.060223 22 C 6.071607 9.877933 11.714466 7.006403 7.971073 23 C 6.755282 10.156912 11.315935 6.806654 8.012594 24 C 6.293544 9.271055 10.028352 5.655542 7.157060 25 C 4.977580 7.949307 9.074460 4.518061 6.133305 26 C 5.240971 2.369173 3.620518 2.355908 2.961310 27 C 6.417430 3.620924 2.346378 2.650796 3.586508 28 C 7.575822 4.072120 1.344007 4.036458 4.583982 29 C 7.802179 3.615401 2.349706 4.947211 5.053263 30 C 6.869417 2.344325 3.607781 4.795260 4.628405 31 C 5.549526 1.353413 4.062899 3.679245 3.617665 32 H 8.066919 6.859451 6.597269 4.739736 3.123490 33 H 6.730731 3.327923 4.891035 4.257213 2.134192 34 H 4.164133 4.768043 5.749232 0.974567 3.211324 35 H 2.834643 2.249577 6.202397 3.358529 4.122315 36 H 2.452738 7.156639 10.634054 6.077813 6.865280 37 H 4.417632 8.637854 11.406666 6.613499 7.306698 38 H 6.770947 10.732674 12.756610 8.026907 8.819912 39 H 7.120634 9.728803 9.891875 5.845344 7.487059 40 H 4.918630 7.345916 8.076854 3.669597 5.634447 41 H 6.582323 4.511638 2.585811 2.263553 3.718126 42 H 8.834638 4.505935 2.589361 5.990215 6.015623 43 H 7.292486 2.556686 4.508712 5.761354 5.358229 44 H 4.094073 2.295702 6.139559 3.359636 2.079055 45 H 3.531422 3.836877 6.740417 2.705418 2.048341 46 H 4.207461 4.672270 5.544072 2.582969 5.136754 47 H 3.481187 4.401040 6.593433 3.918878 5.940889 48 H 4.619393 3.527795 4.881477 3.307977 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482053 6.443324 0.000000 9 N 9.226573 11.342671 7.628482 0.000000 10 C 1.319579 1.359508 5.770100 10.036144 0.000000 11 C 2.201611 1.320761 5.661922 11.376801 2.088952 12 C 2.435769 3.602661 3.348444 10.005665 3.475211 13 C 3.281139 4.363900 2.969610 10.015949 4.256209 14 C 4.615672 5.856865 2.477355 10.048674 5.712436 15 C 5.708993 6.853440 3.164245 10.350448 6.722953 16 C 4.749000 6.427864 1.301753 8.885607 6.008118 17 C 6.099324 8.074750 2.308079 7.753206 7.416385 18 C 5.304598 7.403410 1.381215 6.859984 6.612596 19 C 8.300316 10.467750 6.487943 1.157946 9.191632 20 C 5.693776 7.918915 2.466475 5.385840 6.928459 21 C 6.611553 8.855786 3.731816 4.830907 7.810694 22 C 7.333166 9.587397 4.877089 3.508290 8.431424 23 C 7.243561 9.466341 5.082413 2.596086 8.249618 24 C 6.415796 8.595020 4.250707 3.508462 7.416946 25 C 5.584955 7.778785 2.869286 4.832008 6.711712 26 C 3.966896 4.255791 4.433907 11.371264 4.564700 27 C 4.309453 4.309955 5.216095 11.583678 4.638591 28 C 5.373051 4.838840 6.564551 12.912237 5.451633 29 C 6.065418 5.296601 7.223296 13.976319 6.130131 30 C 5.827484 5.248705 6.683727 13.808635 6.073701 31 C 4.845511 4.745997 5.348102 12.568453 5.338828 32 H 2.099663 2.152073 6.403145 9.774025 1.080750 33 H 3.229925 2.150880 6.134305 12.304550 3.150092 34 H 3.217488 4.979431 1.976958 8.180743 4.341009 35 H 5.108578 6.100741 3.321217 10.943527 6.142663 36 H 6.975704 8.973572 3.350934 7.706435 8.281768 37 H 6.982023 9.175334 4.069059 5.637124 8.205656 38 H 8.167507 10.404962 5.836396 3.487778 9.238068 39 H 6.667103 8.741480 4.893224 3.488135 7.547627 40 H 5.161504 7.248468 2.520732 5.647753 6.258781 41 H 4.109489 4.393239 4.984458 10.807244 4.448876 42 H 7.001848 6.003200 8.298367 14.986518 6.937812 43 H 6.624286 5.926040 7.431449 14.701290 6.846832 44 H 3.264475 3.970737 4.034934 10.905938 4.128856 45 H 2.522226 4.196797 2.734154 9.136956 3.756746 46 H 5.583956 6.872665 2.968160 9.612583 6.585670 47 H 6.624210 7.853817 3.464355 10.531163 7.700264 48 H 6.029490 6.830850 4.169265 11.308441 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827469 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956883 2.518746 1.506673 2.483358 17 C 7.216394 4.762549 4.810463 3.914174 4.677889 18 C 6.681674 4.355882 4.268419 3.669689 4.344137 19 C 10.416566 8.933491 8.936499 8.922325 9.254560 20 C 7.409485 5.334389 5.286925 4.936467 5.475239 21 C 8.398702 6.367462 6.524064 6.143314 6.765022 22 C 9.285873 7.447341 7.593881 7.342764 7.879348 23 C 9.287162 7.636966 7.628053 7.536796 7.918094 24 C 8.404524 6.804708 6.607442 6.599829 6.859183 25 C 7.419833 5.607551 5.350476 5.236930 5.548559 26 C 3.205171 2.506618 1.523976 2.531176 3.006353 27 C 3.594046 3.568980 2.537009 3.623709 3.675209 28 C 4.222013 4.698987 3.806990 4.768801 4.683462 29 C 4.521133 5.054612 4.348157 5.121300 5.137048 30 C 4.213011 4.367993 3.843130 4.414477 4.679498 31 C 3.557302 3.090508 2.553811 3.112281 3.643266 32 H 3.132580 4.461150 5.181540 6.619166 7.568809 33 H 1.081515 2.856638 3.538436 4.810241 5.840281 34 H 4.351796 2.646191 1.931004 2.508571 3.070571 35 H 4.876039 2.762126 2.165293 1.092967 2.159861 36 H 8.138737 5.719041 5.868401 4.950105 5.679099 37 H 8.633950 6.514813 6.807210 6.304225 7.042335 38 H 10.124768 8.307064 8.554000 8.274185 8.860392 39 H 8.659590 7.269133 6.956537 7.080028 7.201826 40 H 6.866515 5.127060 4.638544 4.612626 4.771455 41 H 3.908482 3.821085 2.739791 3.875012 3.818863 42 H 5.344768 6.099648 5.431097 6.173065 6.106077 43 H 4.865562 5.044485 4.688204 5.085152 5.396684 44 H 2.735434 1.091195 2.189015 2.810154 4.234038 45 H 3.311900 1.091434 2.178565 2.765690 4.189235 46 H 6.002349 4.198433 2.770033 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939432 3.765124 2.454939 2.421185 25 C 4.155740 3.758949 2.487257 3.722055 1.400474 26 C 3.861005 6.236266 5.758573 10.318897 6.777135 27 C 4.886595 7.252286 6.584914 10.595244 7.417061 28 C 6.136644 8.537554 7.934976 11.942418 8.798403 29 C 6.574808 8.974378 8.560386 12.966975 9.573348 30 C 5.854585 8.179602 7.946959 12.749731 9.092329 31 C 4.506722 6.814245 6.585727 11.490146 7.752049 32 H 6.804140 8.042628 7.147505 9.022790 7.256849 33 H 5.687871 7.593095 7.199478 11.312846 8.078830 34 H 2.488030 4.243602 3.227802 7.126632 3.828780 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818147 2.734776 2.724680 4.588538 2.160855 38 H 6.861842 5.068294 4.649363 2.673665 3.405601 39 H 6.185303 5.879682 4.636447 2.673585 3.405832 40 H 3.776382 4.027547 2.685850 4.597475 2.150748 41 H 4.924709 7.180032 6.336574 9.862502 6.983311 42 H 7.639927 10.041117 9.638480 13.991989 10.646733 43 H 6.488476 8.720486 8.631210 13.624320 9.850670 44 H 3.342569 5.069305 4.941301 9.816903 6.063093 45 H 2.572014 3.923590 3.506239 8.053271 4.429936 46 H 2.756918 4.791068 4.173852 8.553423 5.068257 47 H 2.695007 4.494705 4.395687 9.426656 5.581010 48 H 3.437686 5.711735 5.399024 10.228921 6.520760 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038048 9.086336 9.047943 7.954682 6.739795 27 C 8.738542 9.656454 9.421631 8.214824 7.122570 28 C 10.120458 11.042321 10.789779 9.564597 8.492855 29 C 10.854585 11.875530 11.751692 10.584781 9.432889 30 C 10.305538 11.423902 11.461379 10.390615 9.153036 31 C 8.942649 10.082189 10.175389 9.153620 7.886714 32 H 8.057334 8.513192 8.222579 7.434631 6.917343 33 H 9.090631 10.065546 10.130579 9.236196 8.169343 34 H 5.154219 6.040921 5.872238 4.756046 3.572881 35 H 6.798313 8.069828 8.394562 7.545691 6.169635 36 H 2.924802 4.245392 5.261255 5.280189 4.283856 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326012 9.129251 8.760769 7.498896 6.507909 42 H 11.933866 12.945201 12.795220 11.608924 10.477276 43 H 11.013740 12.184164 12.307318 11.285656 10.016049 44 H 7.009832 8.170640 8.489910 7.732976 6.498059 45 H 5.365369 6.456636 6.741968 6.029461 4.846995 46 H 6.425037 7.410685 7.279937 6.124915 4.893549 47 H 6.780316 7.933986 8.075685 7.110599 5.798358 48 H 7.825467 8.926278 8.915604 7.805046 6.523255 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532173 5.462012 6.242878 7.012830 7.067972 33 H 3.045914 3.541844 3.909858 3.885642 3.429396 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743145 4.022334 4.969870 5.021930 4.066190 36 H 7.287328 8.326285 9.605121 10.008585 9.167343 37 H 8.326626 9.165936 10.529950 11.148016 10.475245 38 H 10.060331 10.675468 12.061585 12.863421 12.365185 39 H 8.191112 8.268988 9.570576 10.685164 10.631303 40 H 5.930201 6.197160 7.547890 8.539833 8.353050 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991178 4.918365 4.970055 4.035698 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347293 3.693903 4.799842 5.516127 5.289562 47 H 4.007516 4.730842 5.656446 5.989885 5.435206 48 H 2.667806 3.178177 3.938526 4.280683 3.910524 31 32 33 34 35 31 C 0.000000 32 H 6.374549 0.000000 33 H 2.971434 4.165303 0.000000 34 H 4.434302 4.969825 4.927906 0.000000 35 H 2.796883 7.125155 4.719169 3.514308 0.000000 36 H 7.806058 8.863892 8.517287 5.284338 5.202043 37 H 9.093747 8.522311 9.255484 5.683290 6.805681 38 H 11.009840 9.281919 10.905774 7.065003 8.938922 39 H 9.467021 7.469888 9.522349 5.036743 8.088366 40 H 7.143047 6.522811 7.582575 2.782072 5.628248 41 H 3.371854 5.124221 4.131590 3.185921 4.516426 42 H 3.388285 7.770983 4.647658 6.937098 6.028660 43 H 2.134573 7.861060 3.941263 6.556686 4.534351 44 H 2.800191 5.165191 2.693358 3.631604 2.579423 45 H 4.099313 4.605135 3.798214 2.526673 3.094742 46 H 4.288229 7.320807 6.178261 2.622845 3.062951 47 H 4.441880 8.546470 6.759164 3.892477 2.514695 48 H 3.111369 7.776528 5.647429 3.724597 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304473 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294618 4.960210 4.302439 0.000000 40 H 4.753941 4.298274 4.959764 2.479107 0.000000 41 H 8.256804 8.866068 10.171240 7.448348 5.534986 42 H 11.070799 12.231099 13.937443 11.670279 9.564887 43 H 9.656358 11.097767 13.092248 11.580580 9.260344 44 H 5.955246 7.009430 8.973285 8.261333 6.070325 45 H 4.829227 5.475360 7.278111 6.601110 4.538495 46 H 5.804298 6.860689 8.437859 6.353035 4.009001 47 H 5.388520 6.968579 8.867204 7.527370 5.132994 48 H 6.710717 8.105307 9.917959 8.070496 5.680449 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485549 5.967389 4.507334 0.000000 45 H 4.552389 7.169372 6.066998 1.778024 0.000000 46 H 3.522391 6.479078 6.126361 4.755358 4.377986 47 H 4.895799 6.910306 6.019844 4.914845 4.848754 48 H 3.518343 5.183174 4.621488 4.442040 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869733718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000021 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3448. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3265 3021. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2773 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000129 -0.000002916 -0.000001199 2 9 -0.000000976 -0.000001327 -0.000000289 3 9 0.000000991 0.000002828 0.000000878 4 8 0.000000444 0.000000837 0.000000246 5 7 -0.000001987 0.000000763 0.000000837 6 7 -0.000002001 0.000001290 0.000001037 7 7 -0.000002961 0.000002082 0.000001759 8 7 0.000000640 -0.000000882 -0.000000577 9 7 0.000001281 0.000001275 0.000000148 10 6 -0.000002558 0.000002331 0.000001586 11 6 -0.000002435 0.000001173 0.000001128 12 6 -0.000001369 -0.000000275 0.000000300 13 6 -0.000000147 0.000000011 0.000000033 14 6 0.000000525 -0.000001083 -0.000000546 15 6 0.000001785 -0.000000861 -0.000000827 16 6 0.000000331 -0.000001527 -0.000000733 17 6 0.000000111 -0.000002569 -0.000001084 18 6 0.000000464 -0.000001471 -0.000000730 19 6 0.000001176 0.000000795 0.000000066 20 6 0.000000621 -0.000000891 -0.000000507 21 6 0.000000200 -0.000001370 -0.000000610 22 6 0.000000325 -0.000000802 -0.000000453 23 6 0.000001010 0.000000198 -0.000000206 24 6 0.000001364 0.000000743 -0.000000098 25 6 0.000001214 0.000000167 -0.000000272 26 6 0.000000007 0.000000394 0.000000154 27 6 0.000000513 0.000001423 0.000000408 28 6 0.000000516 0.000001762 0.000000622 29 6 0.000000053 0.000001154 0.000000437 30 6 -0.000000436 0.000000070 0.000000131 31 6 -0.000000542 -0.000000270 0.000000032 32 1 -0.000002780 0.000002894 0.000001940 33 1 -0.000002560 0.000000782 0.000001020 34 1 0.000000490 0.000000542 0.000000109 35 1 0.000000128 -0.000001756 -0.000000745 36 1 0.000000051 -0.000003241 -0.000001322 37 1 -0.000000245 -0.000002211 -0.000000834 38 1 0.000000064 -0.000001231 -0.000000501 39 1 0.000001830 0.000001570 0.000000135 40 1 0.000001515 0.000000573 -0.000000188 41 1 0.000000828 0.000001981 0.000000583 42 1 0.000000100 0.000001445 0.000000565 43 1 -0.000000822 -0.000000478 0.000000029 44 1 -0.000001839 -0.000000899 0.000000128 45 1 -0.000001470 -0.000000559 0.000000185 46 1 0.000002241 -0.000000219 -0.000000694 47 1 0.000002263 -0.000001615 -0.000001280 48 1 0.000001917 -0.000000629 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003241 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000019 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 50 DE= -4.55D-11 DEPred=-5.09D-11 R= 8.94D-01 Trust test= 8.94D-01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00132 0.00266 0.00318 0.00356 0.00601 Eigenvalues --- 0.00712 0.00937 0.01056 0.01407 0.01645 Eigenvalues --- 0.01724 0.01807 0.01911 0.02075 0.02102 Eigenvalues --- 0.02149 0.02158 0.02179 0.02193 0.02202 Eigenvalues --- 0.02210 0.02213 0.02225 0.02233 0.02244 Eigenvalues --- 0.02260 0.02267 0.02276 0.02287 0.02397 Eigenvalues --- 0.02489 0.02714 0.02786 0.03595 0.04511 Eigenvalues --- 0.04765 0.04933 0.05154 0.05478 0.05571 Eigenvalues --- 0.05662 0.05923 0.06735 0.06952 0.07479 Eigenvalues --- 0.07731 0.08504 0.08726 0.09412 0.12765 Eigenvalues --- 0.14625 0.15575 0.15735 0.15920 0.15986 Eigenvalues --- 0.15991 0.15994 0.16002 0.16003 0.16011 Eigenvalues --- 0.16015 0.16064 0.16333 0.17695 0.18007 Eigenvalues --- 0.19056 0.20065 0.21022 0.22011 0.22128 Eigenvalues --- 0.22631 0.22918 0.23080 0.23563 0.24082 Eigenvalues --- 0.24153 0.24637 0.24800 0.24888 0.24967 Eigenvalues --- 0.25133 0.25209 0.25919 0.26156 0.26841 Eigenvalues --- 0.27908 0.29270 0.30345 0.30666 0.31031 Eigenvalues --- 0.33252 0.33498 0.34402 0.34538 0.34613 Eigenvalues --- 0.34674 0.34710 0.34972 0.35394 0.35490 Eigenvalues --- 0.35498 0.35537 0.35549 0.35588 0.35623 Eigenvalues --- 0.35756 0.35899 0.36155 0.36189 0.37795 Eigenvalues --- 0.38771 0.39587 0.39811 0.41946 0.42538 Eigenvalues --- 0.43020 0.43679 0.45727 0.45857 0.46436 Eigenvalues --- 0.46657 0.46959 0.47148 0.47415 0.47554 Eigenvalues --- 0.48084 0.49362 0.50143 0.50883 0.52503 Eigenvalues --- 0.53119 0.53646 0.54128 0.56104 0.60124 Eigenvalues --- 0.64954 0.67819 1.30084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.88578914D-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= 1.31823696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 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R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 -0.00000 0.00000 -0.00000 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0.00000 3.14156 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11661 D88 0.01579 0.00000 0.00000 0.00000 0.00000 0.01579 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D96 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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=-2.363662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962974 7.948292 6.665639 2 9 0 -2.010521 10.803501 2.889476 3 9 0 2.351576 9.527644 -0.056476 4 8 0 1.107003 8.410721 4.443499 5 7 0 1.133768 11.171683 5.057069 6 7 0 2.183362 10.902681 5.859219 7 7 0 2.699762 12.558004 4.411453 8 7 0 -0.483235 7.355962 6.490840 9 7 0 3.712848 4.223799 12.038468 10 6 0 3.095161 11.758132 5.437184 11 6 0 1.460179 12.154676 4.198916 12 6 0 -0.086808 10.393291 5.138232 13 6 0 -0.044895 9.172972 4.183261 14 6 0 -1.330333 8.308390 4.366554 15 6 0 -1.303947 7.079811 3.447386 16 6 0 -1.463457 7.861270 5.799182 17 6 0 -2.194625 7.256395 8.036304 18 6 0 -0.876046 7.013173 7.769883 19 6 0 2.938084 4.697227 11.319826 20 6 0 0.107402 6.424092 8.696801 21 6 0 -0.143061 6.371269 10.074288 22 6 0 0.779550 5.802815 10.938210 23 6 0 1.975703 5.284902 10.427241 24 6 0 2.242345 5.339690 9.054894 25 6 0 1.310082 5.907235 8.199059 26 6 0 0.061692 9.664239 2.744581 27 6 0 1.175933 9.352362 1.966549 28 6 0 1.266815 9.841260 0.672423 29 6 0 0.287969 10.639862 0.103567 30 6 0 -0.828557 10.957011 0.870750 31 6 0 -0.919288 10.467359 2.162877 32 1 0 4.076027 11.811295 5.887846 33 1 0 0.771408 12.538906 3.458891 34 1 0 0.972242 7.973956 5.304230 35 1 0 -2.195429 8.928859 4.119159 36 1 0 -2.751108 7.052106 8.938938 37 1 0 -1.057164 6.791630 10.479495 38 1 0 0.584286 5.765064 12.003820 39 1 0 3.171274 4.936979 8.667242 40 1 0 1.505700 5.947118 7.133798 41 1 0 1.965936 8.735287 2.374547 42 1 0 0.401512 11.001138 -0.911377 43 1 0 -1.627575 11.577917 0.483177 44 1 0 -0.935359 11.038200 4.904222 45 1 0 -0.170911 10.053440 6.171990 46 1 0 -0.416217 6.479058 3.655967 47 1 0 -2.191990 6.465911 3.611653 48 1 0 -1.283477 7.386425 2.399209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828954 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660092 4.226031 4.800651 0.000000 5 N 5.455368 3.836740 5.507655 2.828444 0.000000 6 N 5.988614 5.139831 6.075728 3.061483 1.348130 7 N 7.641818 5.251806 5.409871 4.442732 2.188846 8 N 2.555487 5.214207 7.457861 2.798746 4.385216 9 N 9.343754 12.639363 13.276728 9.055623 10.181585 10 C 7.261197 5.785337 5.975641 4.018127 2.082180 11 C 6.583515 3.947920 5.079788 3.768522 1.345083 12 C 4.072262 2.987616 5.803451 2.416283 1.449926 13 C 4.022092 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840188 15 C 3.723409 3.830976 5.624214 2.928522 5.027618 16 C 1.734033 4.174015 7.184707 2.957539 4.272604 17 C 1.716917 6.253455 9.556129 5.014126 5.939993 18 C 2.539502 6.282674 8.831308 4.117093 5.356483 19 C 8.188612 11.525887 12.373243 8.026629 9.186743 20 C 3.984472 7.575609 9.554486 4.799633 6.069654 21 C 4.696574 8.646018 10.900380 6.117827 7.060223 22 C 6.071607 9.877929 11.714466 7.006402 7.971074 23 C 6.755281 10.156910 11.315938 6.806655 8.012602 24 C 6.293543 9.271057 10.028357 5.655546 7.157073 25 C 4.977579 7.949308 9.074465 4.518065 6.133319 26 C 5.240970 2.369173 3.620518 2.355908 2.961307 27 C 6.417430 3.620924 2.346378 2.650796 3.586506 28 C 7.575821 4.072120 1.344007 4.036458 4.583977 29 C 7.802177 3.615401 2.349706 4.947211 5.053256 30 C 6.869415 2.344325 3.607781 4.795260 4.628398 31 C 5.549523 1.353413 4.062899 3.679246 3.617659 32 H 8.066926 6.859442 6.597254 4.739742 3.123489 33 H 6.730719 3.327911 4.891056 4.257227 2.134192 34 H 4.164134 4.768043 5.749232 0.974567 3.211329 35 H 2.834642 2.249576 6.202396 3.358529 4.122315 36 H 2.452738 7.156635 10.634055 6.077814 6.865280 37 H 4.417632 8.637847 11.406663 6.613495 7.306692 38 H 6.770947 10.732668 12.756609 8.026905 8.819910 39 H 7.120633 9.728807 9.891884 5.845350 7.487077 40 H 4.918629 7.345920 8.076863 3.669606 5.634467 41 H 6.582323 4.511638 2.585811 2.263553 3.718125 42 H 8.834636 4.505935 2.589361 5.990215 6.015616 43 H 7.292483 2.556686 4.508712 5.761354 5.358221 44 H 4.094061 2.295705 6.139564 3.359636 2.079054 45 H 3.531423 3.836881 6.740415 2.705415 2.048342 46 H 4.207463 4.672272 5.544076 2.582968 5.136756 47 H 3.481191 4.401041 6.593434 3.918878 5.940890 48 H 4.619396 3.527799 4.881477 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482064 6.443335 0.000000 9 N 9.226587 11.342693 7.628482 0.000000 10 C 1.319579 1.359508 5.770113 10.036168 0.000000 11 C 2.201611 1.320761 5.661928 11.376815 2.088952 12 C 2.435769 3.602661 3.348443 10.005663 3.475211 13 C 3.281137 4.363904 2.969610 10.015948 4.256210 14 C 4.615674 5.856868 2.477355 10.048673 5.712439 15 C 5.708992 6.853445 3.164244 10.350446 6.722955 16 C 4.749007 6.427869 1.301753 8.885607 6.008126 17 C 6.099333 8.074753 2.308079 7.753205 7.416394 18 C 5.304609 7.403419 1.381215 6.859983 6.612609 19 C 8.300330 10.467771 6.487942 1.157946 9.191655 20 C 5.693790 7.918928 2.466475 5.385839 6.928477 21 C 6.611561 8.855791 3.731815 4.830907 7.810705 22 C 7.333176 9.587406 4.877088 3.508290 8.431437 23 C 7.243575 9.466361 5.082413 2.596086 8.249640 24 C 6.415816 8.595048 4.250707 3.508462 7.416975 25 C 5.584975 7.778811 2.869287 4.832008 6.711740 26 C 3.966887 4.255791 4.433908 11.371265 4.564694 27 C 4.309441 4.309960 5.216096 11.583680 4.638585 28 C 5.373036 4.838841 6.564552 12.912239 5.451622 29 C 6.065404 5.296593 7.223297 13.976321 6.130116 30 C 5.827472 5.248694 6.683727 13.808636 6.073687 31 C 4.845502 4.745989 5.348102 12.568453 5.338818 32 H 2.099663 2.152073 6.403161 9.774055 1.080750 33 H 3.229925 2.150880 6.134309 12.304560 3.150092 34 H 3.217491 4.979445 1.976960 8.180744 4.341019 35 H 5.108580 6.100739 3.321217 10.943527 6.142663 36 H 6.975714 8.973573 3.350934 7.706434 8.281776 37 H 6.982027 9.175331 4.069058 5.637124 8.205659 38 H 8.167514 10.404967 5.836396 3.487778 9.238078 39 H 6.667126 8.741516 4.893224 3.488136 7.547662 40 H 5.161529 7.248501 2.520733 5.647753 6.258815 41 H 4.109478 4.393251 4.984460 10.807247 4.448874 42 H 7.001832 6.003191 8.298367 14.986519 6.937796 43 H 6.624275 5.926025 7.431449 14.701290 6.846817 44 H 3.264476 3.970735 4.034928 10.905932 4.128855 45 H 2.522229 4.196796 2.734154 9.136950 3.756747 46 H 5.583956 6.872675 2.968157 9.612580 6.585676 47 H 6.624211 7.853821 3.464354 10.531163 7.700268 48 H 6.029485 6.830852 4.169263 11.308438 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550130 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827473 3.914018 2.551087 1.534592 0.000000 16 C 5.435241 2.956882 2.518746 1.506673 2.483358 17 C 7.216391 4.762545 4.810462 3.914174 4.677890 18 C 6.681677 4.355879 4.268419 3.669689 4.344136 19 C 10.416578 8.933489 8.936499 8.922325 9.254558 20 C 7.409492 5.334386 5.286925 4.936467 5.475238 21 C 8.398701 6.367455 6.524061 6.143313 6.765022 22 C 9.285875 7.447334 7.593879 7.342763 7.879347 23 C 9.287174 7.636963 7.628053 7.536795 7.918092 24 C 8.404543 6.804711 6.607445 6.599829 6.859180 25 C 7.419851 5.607554 5.350480 5.236930 5.548556 26 C 3.205173 2.506618 1.523976 2.531176 3.006354 27 C 3.594054 3.568980 2.537009 3.623709 3.675210 28 C 4.222017 4.698987 3.806990 4.768801 4.683464 29 C 4.521131 5.054612 4.348157 5.121301 5.137050 30 C 4.213004 4.367994 3.843130 4.414478 4.679500 31 C 3.557297 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181541 6.619170 7.568812 33 H 1.081515 2.856638 3.538442 4.810242 5.840286 34 H 4.351806 2.646190 1.931004 2.508572 3.070570 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138733 5.719036 5.868400 4.950106 5.679101 37 H 8.633942 6.514802 6.807205 6.304223 7.042337 38 H 10.124766 8.307055 8.553996 8.274184 8.860393 39 H 8.659616 7.269138 6.956542 7.080029 7.201822 40 H 6.866541 5.127068 4.638550 4.612627 4.771451 41 H 3.908495 3.821085 2.739791 3.875012 3.818863 42 H 5.344766 6.099648 5.431097 6.173065 6.106080 43 H 4.865552 5.044486 4.688204 5.085152 5.396687 44 H 2.735431 1.091195 2.189015 2.810151 4.234037 45 H 3.311899 1.091434 2.178565 2.765693 4.189237 46 H 6.002357 4.198433 2.770034 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024193 2.501918 3.721187 1.401069 22 C 5.973099 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939432 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487257 3.722055 1.400474 26 C 3.861005 6.236265 5.758573 10.318898 6.777135 27 C 4.886595 7.252287 6.584915 10.595246 7.417062 28 C 6.136644 8.537554 7.934977 11.942420 8.798404 29 C 6.574808 8.974377 8.560386 12.966977 9.573348 30 C 5.854584 8.179600 7.946958 12.749732 9.092329 31 C 4.506721 6.814243 6.585725 11.490146 7.752049 32 H 6.804149 8.042641 7.147522 9.022820 7.256871 33 H 5.687870 7.593088 7.199477 11.312855 8.078834 34 H 2.488032 4.243603 3.227804 7.126632 3.828781 35 H 2.120851 4.259244 4.328789 9.803533 5.703657 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734777 2.724680 4.588538 2.160855 38 H 6.861841 5.068294 4.649363 2.673665 3.405600 39 H 6.185304 5.879681 4.636447 2.673585 3.405832 40 H 3.776383 4.027546 2.685850 4.597475 2.150748 41 H 4.924710 7.180033 6.336575 9.862505 6.983313 42 H 7.639927 10.041117 9.638480 13.991991 10.646734 43 H 6.488476 8.720483 8.631209 13.624320 9.850669 44 H 3.342562 5.069293 4.941292 9.816897 6.063085 45 H 2.572016 3.923588 3.506237 8.053265 4.429932 46 H 2.756918 4.791069 4.173851 8.553420 5.068255 47 H 2.695008 4.494709 4.395689 9.426655 5.581011 48 H 3.437686 5.711737 5.399023 10.228918 6.520759 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038046 9.086334 9.047944 7.954686 6.739798 27 C 8.738541 9.656453 9.421633 8.214828 7.122575 28 C 10.120457 11.042320 10.789781 9.564602 8.492860 29 C 10.854583 11.875528 11.751693 10.584785 9.432893 30 C 10.305535 11.423900 11.461379 10.390618 9.153039 31 C 8.942645 10.082186 10.175389 9.153623 7.886717 32 H 8.057350 8.513212 8.222608 7.434667 6.917376 33 H 9.090626 10.065544 10.130587 9.236212 8.169358 34 H 5.154218 6.040920 5.872239 4.756049 3.572885 35 H 6.798312 8.069827 8.394562 7.545691 6.169636 36 H 2.924803 4.245392 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326011 9.129250 8.760772 7.498901 6.507915 42 H 11.933863 12.945199 12.795221 11.608929 10.477280 43 H 11.013736 12.184160 12.307317 11.285659 10.016052 44 H 7.009819 8.170628 8.489903 7.732975 6.498058 45 H 5.365360 6.456627 6.741963 6.029459 4.846995 46 H 6.425036 7.410683 7.279934 6.124910 4.893544 47 H 6.780319 7.933988 8.075685 7.110596 5.798355 48 H 7.825467 8.926277 8.915601 7.805042 6.523251 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532166 5.462002 6.242864 7.012812 7.067956 33 H 3.045923 3.541862 3.909875 3.885651 3.429396 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287327 8.326286 9.605121 10.008584 9.167341 37 H 8.326620 9.165932 10.529946 11.148011 10.475239 38 H 10.060327 10.675466 12.061583 12.863417 12.365181 39 H 8.191118 8.268995 9.570584 10.685171 10.631309 40 H 5.930208 6.197168 7.547898 8.539840 8.353056 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918369 4.970060 4.035703 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693907 4.799846 5.516132 5.289566 47 H 4.007517 4.730843 5.656446 5.989886 5.435207 48 H 2.667807 3.178176 3.938526 4.280685 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374538 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969835 4.927917 0.000000 35 H 2.796882 7.125156 4.719164 3.514309 0.000000 36 H 7.806056 8.863905 8.517276 5.284339 5.202043 37 H 9.093741 8.522320 9.255470 5.683287 6.805679 38 H 11.009836 9.281935 10.905768 7.065000 8.938921 39 H 9.467025 7.469930 9.522372 5.036748 8.088367 40 H 7.143052 6.522849 7.582598 2.782080 5.628249 41 H 3.371854 5.124215 4.131611 3.185921 4.516425 42 H 3.388285 7.770962 4.647666 6.937098 6.028659 43 H 2.134573 7.861043 3.941256 6.556686 4.534350 44 H 2.800195 5.165190 2.693354 3.631602 2.579422 45 H 4.099315 4.605137 3.798212 2.526669 3.094748 46 H 4.288232 7.320812 6.178272 2.622844 3.062951 47 H 4.441880 8.546474 6.759166 3.892477 2.514694 48 H 3.111372 7.776525 5.647436 3.724595 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304476 0.000000 38 H 4.709016 2.464095 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753939 4.298274 4.959765 2.479107 0.000000 41 H 8.256805 8.866065 10.171238 7.448355 5.534995 42 H 11.070798 12.231094 13.937439 11.670286 9.564894 43 H 9.656355 11.097760 13.092243 11.580585 9.260350 44 H 5.955234 7.009412 8.973271 8.261335 6.070329 45 H 4.829225 5.475349 7.278100 6.601111 4.538499 46 H 5.804299 6.860689 8.437859 6.353030 4.008994 47 H 5.388525 6.968585 8.867207 7.527365 5.132987 48 H 6.710720 8.105308 9.917959 8.070492 5.680444 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507338 0.000000 45 H 4.552386 7.169372 6.067001 1.778024 0.000000 46 H 3.522393 6.479083 6.126365 4.755357 4.377985 47 H 4.895799 6.910307 6.019845 4.914842 4.848757 48 H 3.518341 5.183176 4.621492 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867732946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000003 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3368 3309. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 -0.000002907 -0.000001215 2 9 -0.000001001 -0.000001291 -0.000000235 3 9 0.000000969 0.000002825 0.000000909 4 8 0.000000333 0.000000877 0.000000251 5 7 -0.000002014 0.000000522 0.000000820 6 7 -0.000002120 0.000001677 0.000001282 7 7 -0.000002834 0.000002018 0.000001477 8 7 0.000000608 -0.000000889 -0.000000477 9 7 0.000001289 0.000001263 0.000000148 10 6 -0.000002524 0.000002084 0.000001654 11 6 -0.000002532 0.000001347 0.000001220 12 6 -0.000001370 -0.000000204 0.000000237 13 6 0.000000035 -0.000000111 -0.000000026 14 6 0.000000476 -0.000001118 -0.000000608 15 6 0.000001860 -0.000000884 -0.000000881 16 6 0.000000452 -0.000001469 -0.000000749 17 6 0.000000248 -0.000002601 -0.000001123 18 6 0.000000468 -0.000001486 -0.000000714 19 6 0.000001272 0.000000727 0.000000148 20 6 0.000000632 -0.000000889 -0.000000558 21 6 0.000000218 -0.000001402 -0.000000679 22 6 0.000000318 -0.000000830 -0.000000408 23 6 0.000000895 0.000000279 -0.000000211 24 6 0.000001407 0.000000755 -0.000000167 25 6 0.000001128 0.000000233 -0.000000242 26 6 -0.000000082 0.000000362 0.000000173 27 6 0.000000410 0.000001474 0.000000528 28 6 0.000000592 0.000001797 0.000000506 29 6 0.000000021 0.000001117 0.000000479 30 6 -0.000000484 0.000000067 0.000000176 31 6 -0.000000367 -0.000000325 -0.000000007 32 1 -0.000002764 0.000002911 0.000001947 33 1 -0.000002573 0.000000756 0.000001012 34 1 0.000000494 0.000000541 0.000000054 35 1 0.000000110 -0.000001727 -0.000000739 36 1 0.000000030 -0.000003220 -0.000001338 37 1 -0.000000254 -0.000002224 -0.000000836 38 1 0.000000081 -0.000001247 -0.000000519 39 1 0.000001840 0.000001570 0.000000158 40 1 0.000001519 0.000000579 -0.000000158 41 1 0.000000855 0.000001980 0.000000576 42 1 0.000000100 0.000001443 0.000000551 43 1 -0.000000810 -0.000000492 0.000000016 44 1 -0.000001827 -0.000000880 0.000000110 45 1 -0.000001472 -0.000000573 0.000000157 46 1 0.000002213 -0.000000199 -0.000000687 47 1 0.000002243 -0.000001623 -0.000001266 48 1 0.000001901 -0.000000616 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003220 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000052 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 51 DE= -1.86D-11 DEPred=-2.36D-12 R= 7.89D+00 Trust test= 7.89D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00280 0.00312 0.00398 0.00676 Eigenvalues --- 0.00731 0.00954 0.01092 0.01431 0.01647 Eigenvalues --- 0.01743 0.01806 0.01912 0.02076 0.02101 Eigenvalues --- 0.02149 0.02157 0.02179 0.02194 0.02202 Eigenvalues --- 0.02210 0.02214 0.02225 0.02234 0.02245 Eigenvalues --- 0.02259 0.02267 0.02282 0.02293 0.02394 Eigenvalues --- 0.02490 0.02739 0.02881 0.03641 0.04525 Eigenvalues --- 0.04707 0.04945 0.05214 0.05516 0.05566 Eigenvalues --- 0.05663 0.05925 0.06728 0.06931 0.07566 Eigenvalues --- 0.07761 0.08499 0.08728 0.09451 0.12744 Eigenvalues --- 0.14523 0.15651 0.15721 0.15910 0.15983 Eigenvalues --- 0.15991 0.15994 0.16002 0.16003 0.16008 Eigenvalues --- 0.16014 0.16055 0.16300 0.17610 0.17966 Eigenvalues --- 0.19109 0.20060 0.21106 0.22018 0.22205 Eigenvalues --- 0.22671 0.22950 0.23091 0.23578 0.24054 Eigenvalues --- 0.24155 0.24671 0.24802 0.24891 0.24970 Eigenvalues --- 0.25208 0.25235 0.25903 0.26234 0.26745 Eigenvalues --- 0.27859 0.29298 0.30381 0.30650 0.31082 Eigenvalues --- 0.33275 0.33526 0.34436 0.34540 0.34627 Eigenvalues --- 0.34678 0.34716 0.34962 0.35394 0.35490 Eigenvalues --- 0.35498 0.35543 0.35550 0.35587 0.35622 Eigenvalues --- 0.35759 0.35894 0.36181 0.36231 0.37955 Eigenvalues --- 0.38804 0.39527 0.39975 0.41951 0.42538 Eigenvalues --- 0.43066 0.43714 0.45749 0.45878 0.46445 Eigenvalues --- 0.46638 0.46998 0.47225 0.47348 0.47567 Eigenvalues --- 0.48083 0.49505 0.50132 0.51143 0.52537 Eigenvalues --- 0.53220 0.53676 0.54168 0.56097 0.60085 Eigenvalues --- 0.64891 0.67648 1.29882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.33148855D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.23271654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 0.00000 0.00000 1.91243 A22 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 -0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 -0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23918 0.00000 0.00000 0.00001 0.00001 1.23919 D6 -0.88045 -0.00000 0.00000 0.00001 0.00001 -0.88045 D7 -2.97873 -0.00000 0.00000 0.00001 0.00001 -2.97873 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00001 -0.00001 3.08485 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D12 -3.07936 0.00000 0.00000 0.00001 0.00001 -3.07935 D13 0.07107 0.00000 0.00000 0.00000 0.00000 0.07107 D14 -1.57113 -0.00000 0.00000 -0.00001 -0.00001 -1.57114 D15 2.57388 -0.00000 0.00000 -0.00001 -0.00001 2.57387 D16 0.52131 -0.00000 0.00000 -0.00001 -0.00001 0.52130 D17 1.49400 -0.00000 0.00000 -0.00002 -0.00002 1.49398 D18 -0.64418 -0.00000 0.00000 -0.00002 -0.00002 -0.64419 D19 -2.69675 -0.00000 0.00000 -0.00002 -0.00002 -2.69676 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00498 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D25 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D26 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D27 -3.12763 0.00000 0.00000 0.00000 0.00000 -3.12763 D28 0.01259 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.242901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962974 7.948296 6.665642 2 9 0 -2.010528 10.803498 2.889466 3 9 0 2.351577 9.527641 -0.056473 4 8 0 1.106999 8.410732 4.443503 5 7 0 1.133764 11.171685 5.057074 6 7 0 2.183341 10.902689 5.859248 7 7 0 2.699784 12.557979 4.411459 8 7 0 -0.483234 7.355969 6.490841 9 7 0 3.712854 4.223791 12.038458 10 6 0 3.095157 11.758122 5.437212 11 6 0 1.460200 12.154660 4.198909 12 6 0 -0.086818 10.393303 5.138225 13 6 0 -0.044900 9.172979 4.183261 14 6 0 -1.330336 8.308395 4.366555 15 6 0 -1.303948 7.079815 3.447389 16 6 0 -1.463457 7.861276 5.799185 17 6 0 -2.194623 7.256400 8.036307 18 6 0 -0.876044 7.013179 7.769885 19 6 0 2.938090 4.697223 11.319818 20 6 0 0.107405 6.424096 8.696800 21 6 0 -0.143060 6.371261 10.074287 22 6 0 0.779551 5.802805 10.938206 23 6 0 1.975708 5.284901 10.427236 24 6 0 2.242352 5.339700 9.054890 25 6 0 1.310089 5.907249 8.199057 26 6 0 0.061687 9.664240 2.744579 27 6 0 1.175932 9.352364 1.966550 28 6 0 1.266814 9.841257 0.672423 29 6 0 0.287965 10.639853 0.103561 30 6 0 -0.828562 10.957001 0.870741 31 6 0 -0.919294 10.467355 2.162871 32 1 0 4.076016 11.811285 5.887891 33 1 0 0.771446 12.538882 3.458865 34 1 0 0.972236 7.973966 5.304234 35 1 0 -2.195433 8.928862 4.119161 36 1 0 -2.751105 7.052111 8.938941 37 1 0 -1.057167 6.791614 10.479494 38 1 0 0.584285 5.765043 12.003816 39 1 0 3.171284 4.936997 8.667237 40 1 0 1.505709 5.947140 7.133797 41 1 0 1.965936 8.735293 2.374552 42 1 0 0.401509 11.001125 -0.911384 43 1 0 -1.627581 11.577903 0.483164 44 1 0 -0.935362 11.038215 4.904202 45 1 0 -0.170935 10.053457 6.171985 46 1 0 -0.416216 6.479065 3.655968 47 1 0 -2.191989 6.465912 3.611660 48 1 0 -1.283483 7.386428 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828958 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660088 4.226031 4.800651 0.000000 5 N 5.455364 3.836751 5.507660 2.828436 0.000000 6 N 5.988595 5.139843 6.075757 3.061486 1.348130 7 N 7.641815 5.251829 5.409863 4.442708 2.188846 8 N 2.555487 5.214210 7.457858 2.798742 4.385210 9 N 9.343755 12.639371 13.276719 9.055622 10.181584 10 C 7.261182 5.785356 5.975662 4.018116 2.082180 11 C 6.583521 3.947941 5.079770 3.768498 1.345083 12 C 4.072264 2.987614 5.803450 2.416283 1.449926 13 C 4.022091 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978253 5.882706 2.440696 3.840187 15 C 3.723409 3.830972 5.624213 2.928524 5.027617 16 C 1.734033 4.174017 7.184705 2.957536 4.272599 17 C 1.716917 6.253460 9.556127 5.014122 5.939987 18 C 2.539502 6.282679 8.831304 4.117089 5.356477 19 C 8.188613 11.525895 12.373235 8.026627 9.186742 20 C 3.984472 7.575614 9.554481 4.799630 6.069648 21 C 4.696574 8.646028 10.900378 6.117827 7.060225 22 C 6.071608 9.877939 11.714463 7.006402 7.971076 23 C 6.755282 10.156917 11.315930 6.806653 8.012598 24 C 6.293544 9.271058 10.028346 5.655541 7.157063 25 C 4.977579 7.949309 9.074454 4.518059 6.133306 26 C 5.240971 2.369173 3.620518 2.355908 2.961313 27 C 6.417430 3.620924 2.346378 2.650796 3.586509 28 C 7.575822 4.072120 1.344007 4.036458 4.583984 29 C 7.802179 3.615401 2.349706 4.947211 5.053268 30 C 6.869418 2.344325 3.607781 4.795260 4.628412 31 C 5.549526 1.353413 4.062899 3.679245 3.617671 32 H 8.066905 6.859461 6.597286 4.739734 3.123490 33 H 6.730735 3.327935 4.891011 4.257198 2.134192 34 H 4.164129 4.768043 5.749232 0.974568 3.211322 35 H 2.834642 2.249577 6.202399 3.358529 4.122317 36 H 2.452738 7.156640 10.634053 6.077810 6.865274 37 H 4.417633 8.637861 11.406664 6.613497 7.306699 38 H 6.770948 10.732681 12.756607 8.026906 8.819916 39 H 7.120634 9.728805 9.891868 5.845343 7.487063 40 H 4.918629 7.345916 8.076848 3.669596 5.634447 41 H 6.582323 4.511638 2.585811 2.263553 3.718124 42 H 8.834639 4.505935 2.589362 5.990215 6.015629 43 H 7.292487 2.556686 4.508712 5.761354 5.358236 44 H 4.094078 2.295699 6.139553 3.359635 2.079055 45 H 3.531413 3.836873 6.740418 2.705422 2.048341 46 H 4.207464 4.672267 5.544070 2.582969 5.136752 47 H 3.481190 4.401039 6.593435 3.918879 5.940889 48 H 4.619395 3.527791 4.881480 3.307979 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482049 6.443318 0.000000 9 N 9.226577 11.342668 7.628482 0.000000 10 C 1.319579 1.359508 5.770093 10.036142 0.000000 11 C 2.201611 1.320761 5.661920 11.376804 2.088952 12 C 2.435769 3.602661 3.348449 10.005678 3.475211 13 C 3.281142 4.363897 2.969611 10.015952 4.256210 14 C 4.615672 5.856863 2.477355 10.048674 5.712435 15 C 5.708995 6.853436 3.164243 10.350441 6.722952 16 C 4.748994 6.427860 1.301753 8.885608 6.008111 17 C 6.099310 8.074743 2.308079 7.753206 7.416372 18 C 5.304589 7.403403 1.381215 6.859984 6.612585 19 C 8.300319 10.467746 6.487943 1.157946 9.191628 20 C 5.693770 7.918908 2.466475 5.385840 6.928450 21 C 6.611546 8.855781 3.731816 4.830907 7.810684 22 C 7.333162 9.587393 4.877089 3.508291 8.431416 23 C 7.243560 9.466336 5.082413 2.596087 8.249612 24 C 6.415797 8.595013 4.250706 3.508462 7.416940 25 C 5.584953 7.778777 2.869285 4.832009 6.711705 26 C 3.966905 4.255792 4.433907 11.371266 4.564708 27 C 4.309464 4.309951 5.216094 11.583676 4.638599 28 C 5.373065 4.838841 6.564550 12.912234 5.451645 29 C 6.065432 5.296609 7.223295 13.976318 6.130146 30 C 5.827496 5.248718 6.683727 13.808638 6.073716 31 C 4.845520 4.746007 5.348103 12.568457 5.338840 32 H 2.099663 2.152073 6.403136 9.774018 1.080750 33 H 3.229925 2.150881 6.134305 12.304554 3.150092 34 H 3.217489 4.979422 1.976955 8.180744 4.341004 35 H 5.108578 6.100744 3.321218 10.943529 6.142664 36 H 6.975688 8.973565 3.350934 7.706436 8.281752 37 H 6.982013 9.175331 4.069060 5.637125 8.205645 38 H 8.167502 10.404960 5.836397 3.487778 9.238060 39 H 6.667108 8.741472 4.893223 3.488136 7.547623 40 H 5.161505 7.248457 2.520731 5.647754 6.258774 41 H 4.109499 4.393228 4.984457 10.807241 4.448879 42 H 7.001863 6.003210 8.298366 14.986516 6.937829 43 H 6.624298 5.926056 7.431450 14.701294 6.846849 44 H 3.264474 3.970739 4.034945 10.905957 4.128856 45 H 2.522225 4.196798 2.734162 9.136976 3.756745 46 H 5.583958 6.872657 2.968157 9.612575 6.585667 47 H 6.624210 7.853814 3.464351 10.531154 7.700263 48 H 6.029495 6.830848 4.169263 11.308435 6.893014 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340060 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827466 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956884 2.518746 1.506673 2.483358 17 C 7.216392 4.762549 4.810462 3.914174 4.677889 18 C 6.681672 4.355886 4.268420 3.669689 4.344135 19 C 10.416568 8.933503 8.936502 8.922325 9.254554 20 C 7.409484 5.334396 5.286927 4.936467 5.475235 21 C 8.398704 6.367471 6.524067 6.143314 6.765019 22 C 9.285875 7.447351 7.593884 7.342765 7.879343 23 C 9.287163 7.636977 7.628055 7.536796 7.918088 24 C 8.404522 6.804718 6.607444 6.599828 6.859177 25 C 7.419830 5.607559 5.350477 5.236928 5.548554 26 C 3.205169 2.506617 1.523976 2.531176 3.006353 27 C 3.594037 3.568979 2.537009 3.623710 3.675210 28 C 4.222007 4.698986 3.806990 4.768802 4.683462 29 C 4.521134 5.054612 4.348157 5.121301 5.137047 30 C 4.213018 4.367993 3.843130 4.414477 4.679496 31 C 3.557308 3.090507 2.553811 3.112281 3.643264 32 H 3.132580 4.461150 5.181542 6.619165 7.568809 33 H 1.081515 2.856638 3.538428 4.810240 5.840275 34 H 4.351788 2.646194 1.931004 2.508570 3.070569 35 H 4.876043 2.762126 2.165293 1.092967 2.159861 36 H 8.138735 5.719040 5.868400 4.950105 5.679099 37 H 8.633954 6.514821 6.807212 6.304226 7.042334 38 H 10.124772 8.307075 8.554004 8.274186 8.860388 39 H 8.659586 7.269142 6.956539 7.080027 7.201818 40 H 6.866509 5.127066 4.638544 4.612624 4.771449 41 H 3.908468 3.821084 2.739792 3.875014 3.818865 42 H 5.344770 6.099647 5.431096 6.173065 6.106076 43 H 4.865573 5.044485 4.688204 5.085152 5.396682 44 H 2.735436 1.091195 2.189015 2.810158 4.234040 45 H 3.311901 1.091434 2.178566 2.765687 4.189234 46 H 6.002342 4.198434 2.770033 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788155 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227894 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454940 2.421185 25 C 4.155739 3.758949 2.487257 3.722056 1.400473 26 C 3.861005 6.236266 5.758573 10.318899 6.777135 27 C 4.886594 7.252285 6.584913 10.595242 7.417059 28 C 6.136644 8.537553 7.934975 11.942415 8.798401 29 C 6.574808 8.974378 8.560386 12.966975 9.573347 30 C 5.854585 8.179603 7.946960 12.749733 9.092330 31 C 4.506722 6.814246 6.585728 11.490149 7.752051 32 H 6.804132 8.042610 7.147490 9.022782 7.256835 33 H 5.687872 7.593099 7.199480 11.312849 8.078832 34 H 2.488027 4.243597 3.227799 7.126632 3.828778 35 H 2.120851 4.259245 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209992 6.601591 2.936684 37 H 4.818148 2.734776 2.724680 4.588539 2.160855 38 H 6.861843 5.068294 4.649363 2.673666 3.405601 39 H 6.185302 5.879682 4.636447 2.673585 3.405832 40 H 3.776381 4.027547 2.685850 4.597476 2.150748 41 H 4.924708 7.180031 6.336572 9.862499 6.983308 42 H 7.639927 10.041117 9.638479 13.991988 10.646732 43 H 6.488477 8.720487 8.631212 13.624324 9.850672 44 H 3.342577 5.069314 4.941313 9.816921 6.063107 45 H 2.572013 3.923587 3.506245 8.053289 4.429947 46 H 2.756918 4.791069 4.173850 8.553416 5.068253 47 H 2.695007 4.494705 4.395685 9.426647 5.581005 48 H 3.437686 5.711735 5.399022 10.228915 6.520757 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386966 0.000000 26 C 8.038050 9.086337 9.047944 7.954682 6.739794 27 C 8.738541 9.656453 9.421629 8.214821 7.122567 28 C 10.120458 11.042320 10.789777 9.564593 8.492851 29 C 10.854586 11.875530 11.751691 10.584779 9.432886 30 C 10.305541 11.423905 11.461380 10.390615 9.153035 31 C 8.942652 10.082193 10.175392 9.153621 7.886714 32 H 8.057318 8.513178 8.222568 7.434623 6.917333 33 H 9.090637 10.065552 10.130581 9.236194 8.169340 34 H 5.154217 6.040920 5.872238 4.756046 3.572880 35 H 6.798315 8.069829 8.394563 7.545691 6.169634 36 H 2.924802 4.245392 5.261256 5.280190 4.283857 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326009 9.129248 8.760766 7.498891 6.507905 42 H 11.933866 12.945201 12.795219 11.608921 10.477272 43 H 11.013745 12.184168 12.307321 11.285657 10.016049 44 H 7.009849 8.170658 8.489926 7.732991 6.498072 45 H 5.365380 6.456650 6.741985 6.029477 4.847009 46 H 6.425033 7.410679 7.279930 6.124907 4.893542 47 H 6.780311 7.933980 8.075677 7.110590 5.798351 48 H 7.825464 8.926274 8.915599 7.805040 6.523250 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532183 5.462023 6.242895 7.012849 7.067990 33 H 3.045903 3.541823 3.909838 3.885631 3.429395 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743146 4.022336 4.969871 5.021932 4.066192 36 H 7.287327 8.326284 9.605120 10.008585 9.167343 37 H 8.326628 9.165936 10.529951 11.148019 10.475249 38 H 10.060333 10.675468 12.061585 12.863423 12.365190 39 H 8.191111 8.268984 9.570571 10.685160 10.631302 40 H 5.930199 6.197156 7.547885 8.539829 8.353047 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746978 3.991172 4.918358 4.970049 4.035692 45 H 3.457269 4.471159 5.688351 6.113936 5.417753 46 H 3.347291 3.693902 4.799840 5.516124 5.289559 47 H 4.007516 4.730843 5.656446 5.989884 5.435205 48 H 2.667806 3.178178 3.938527 4.280682 3.910521 31 32 33 34 35 31 C 0.000000 32 H 6.374562 0.000000 33 H 2.971435 4.165303 0.000000 34 H 4.434302 4.969821 4.927896 0.000000 35 H 2.796884 7.125156 4.719174 3.514307 0.000000 36 H 7.806059 8.863871 8.517291 5.284333 5.202043 37 H 9.093751 8.522293 9.255493 5.683287 6.805683 38 H 11.009845 9.281905 10.905783 7.065001 8.938924 39 H 9.467020 7.469883 9.522344 5.036744 8.088365 40 H 7.143045 6.522803 7.582567 2.782071 5.628246 41 H 3.371854 5.124228 4.131565 3.185921 4.516428 42 H 3.388285 7.771004 4.647647 6.937098 6.028662 43 H 2.134574 7.861079 3.941270 6.556686 4.534352 44 H 2.800186 5.165190 2.693361 3.631608 2.579426 45 H 4.099311 4.605134 3.798215 2.526680 3.094736 46 H 4.288226 7.320806 6.178250 2.622843 3.062951 47 H 4.441879 8.546469 6.759161 3.892474 2.514695 48 H 3.111366 7.776533 5.647422 3.724596 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304472 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294619 4.960210 4.302439 0.000000 40 H 4.753942 4.298273 4.959764 2.479107 0.000000 41 H 8.256802 8.866066 10.171237 7.448343 5.534981 42 H 11.070799 12.231101 13.937444 11.670274 9.564882 43 H 9.656359 11.097773 13.092254 11.580579 9.260341 44 H 5.955255 7.009447 8.973304 8.261346 6.070335 45 H 4.829223 5.475369 7.278125 6.601127 4.538508 46 H 5.804299 6.860686 8.437854 6.353026 4.008994 47 H 5.388522 6.968576 8.867198 7.527360 5.132986 48 H 6.710718 8.105306 9.917956 8.070489 5.680443 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485545 5.967382 4.507329 0.000000 45 H 4.552391 7.169371 6.066996 1.778024 0.000000 46 H 3.522391 6.479075 6.126357 4.755360 4.377988 47 H 4.895801 6.910305 6.019842 4.914848 4.848752 48 H 3.518347 5.183173 4.621484 4.442039 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358661 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869996348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000011 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2350 1317. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000146 -0.000002896 -0.000001173 2 9 -0.000001041 -0.000001318 -0.000000286 3 9 0.000000953 0.000002824 0.000000886 4 8 0.000000514 0.000000796 0.000000236 5 7 -0.000002116 0.000000940 0.000000957 6 7 -0.000001810 0.000000897 0.000000959 7 7 -0.000003054 0.000002287 0.000001941 8 7 0.000000646 -0.000000908 -0.000000616 9 7 0.000001344 0.000001248 0.000000223 10 6 -0.000002675 0.000002411 0.000001429 11 6 -0.000002308 0.000001075 0.000001002 12 6 -0.000001389 -0.000000259 0.000000304 13 6 -0.000000193 -0.000000049 0.000000155 14 6 0.000000638 -0.000001033 -0.000000567 15 6 0.000001712 -0.000000886 -0.000000841 16 6 0.000000279 -0.000001511 -0.000000726 17 6 0.000000074 -0.000002567 -0.000001059 18 6 0.000000390 -0.000001449 -0.000000714 19 6 0.000000850 0.000000978 -0.000000258 20 6 0.000000582 -0.000000878 -0.000000515 21 6 0.000000232 -0.000001376 -0.000000487 22 6 0.000000475 -0.000000843 -0.000000498 23 6 0.000001127 0.000000137 -0.000000067 24 6 0.000001287 0.000000741 0.000000027 25 6 0.000001377 0.000000055 -0.000000290 26 6 0.000000037 0.000000404 0.000000091 27 6 0.000000511 0.000001369 0.000000422 28 6 0.000000519 0.000001789 0.000000552 29 6 0.000000052 0.000001169 0.000000461 30 6 -0.000000389 0.000000083 0.000000131 31 6 -0.000000517 -0.000000260 -0.000000083 32 1 -0.000002798 0.000002860 0.000001931 33 1 -0.000002548 0.000000849 0.000001057 34 1 0.000000495 0.000000591 0.000000070 35 1 0.000000122 -0.000001756 -0.000000730 36 1 0.000000061 -0.000003253 -0.000001316 37 1 -0.000000253 -0.000002174 -0.000000820 38 1 0.000000059 -0.000001193 -0.000000532 39 1 0.000001810 0.000001555 0.000000121 40 1 0.000001512 0.000000553 -0.000000205 41 1 0.000000817 0.000001968 0.000000607 42 1 0.000000114 0.000001442 0.000000580 43 1 -0.000000834 -0.000000472 0.000000053 44 1 -0.000001838 -0.000000942 0.000000220 45 1 -0.000001439 -0.000000544 0.000000178 46 1 0.000002246 -0.000000201 -0.000000697 47 1 0.000002290 -0.000001599 -0.000001290 48 1 0.000001932 -0.000000653 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 RMS 0.000001229 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 0.000000103 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 52 DE= 5.82D-11 DEPred=-1.24D-11 R=-4.68D+00 Trust test=-4.68D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00274 0.00289 0.00390 0.00481 Eigenvalues --- 0.00735 0.00955 0.01050 0.01439 0.01643 Eigenvalues --- 0.01716 0.01805 0.01912 0.02076 0.02101 Eigenvalues --- 0.02149 0.02157 0.02180 0.02196 0.02203 Eigenvalues --- 0.02211 0.02215 0.02225 0.02234 0.02245 Eigenvalues --- 0.02261 0.02270 0.02282 0.02292 0.02382 Eigenvalues --- 0.02495 0.02649 0.02830 0.03634 0.04514 Eigenvalues --- 0.04915 0.04945 0.05167 0.05433 0.05582 Eigenvalues --- 0.05662 0.05928 0.06747 0.06879 0.07441 Eigenvalues --- 0.07750 0.08493 0.08726 0.09413 0.12791 Eigenvalues --- 0.14891 0.15551 0.15783 0.15923 0.15985 Eigenvalues --- 0.15992 0.15995 0.16001 0.16002 0.16013 Eigenvalues --- 0.16016 0.16078 0.16436 0.17769 0.18207 Eigenvalues --- 0.18990 0.20003 0.20933 0.22013 0.22170 Eigenvalues --- 0.22690 0.22942 0.23053 0.23575 0.24127 Eigenvalues --- 0.24215 0.24642 0.24833 0.24914 0.24990 Eigenvalues --- 0.25146 0.25211 0.25890 0.26341 0.26715 Eigenvalues --- 0.27785 0.29339 0.30304 0.30623 0.30999 Eigenvalues --- 0.33281 0.33763 0.34508 0.34540 0.34630 Eigenvalues --- 0.34661 0.34727 0.34967 0.35389 0.35487 Eigenvalues --- 0.35498 0.35533 0.35551 0.35588 0.35627 Eigenvalues --- 0.35758 0.35903 0.36180 0.36269 0.37655 Eigenvalues --- 0.38957 0.39524 0.39843 0.42012 0.42536 Eigenvalues --- 0.43122 0.43759 0.45775 0.45857 0.46458 Eigenvalues --- 0.46691 0.46951 0.47161 0.47331 0.47674 Eigenvalues --- 0.48080 0.49465 0.49997 0.50988 0.52500 Eigenvalues --- 0.53166 0.53644 0.54114 0.56092 0.60143 Eigenvalues --- 0.65264 0.68325 1.30145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.38629958D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31810 0.68190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R45 2.61987 0.00000 -0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61683 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1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 -0.00000 -0.00000 0.00000 -0.00000 1.91242 A22 1.93156 0.00000 -0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 0.00000 1.92731 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 -0.00000 -0.00000 0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 -0.00000 0.00000 1.92876 A36 1.89979 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.962168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962973 7.948294 6.665640 2 9 0 -2.010524 10.803500 2.889473 3 9 0 2.351577 9.527643 -0.056475 4 8 0 1.107002 8.410726 4.443501 5 7 0 1.133765 11.171685 5.057071 6 7 0 2.183354 10.902685 5.859229 7 7 0 2.699768 12.557996 4.411453 8 7 0 -0.483234 7.355964 6.490840 9 7 0 3.712849 4.223794 12.038465 10 6 0 3.095159 11.758129 5.437192 11 6 0 1.460185 12.154672 4.198913 12 6 0 -0.086812 10.393296 5.138230 13 6 0 -0.044897 9.172975 4.183261 14 6 0 -1.330333 8.308392 4.366554 15 6 0 -1.303946 7.079812 3.447387 16 6 0 -1.463457 7.861272 5.799183 17 6 0 -2.194624 7.256398 8.036305 18 6 0 -0.876045 7.013175 7.769884 19 6 0 2.938085 4.697224 11.319823 20 6 0 0.107403 6.424093 8.696801 21 6 0 -0.143060 6.371268 10.074288 22 6 0 0.779551 5.802813 10.938209 23 6 0 1.975705 5.284901 10.427239 24 6 0 2.242346 5.339690 9.054893 25 6 0 1.310083 5.907237 8.199058 26 6 0 0.061690 9.664239 2.744581 27 6 0 1.175933 9.352363 1.966550 28 6 0 1.266815 9.841259 0.672423 29 6 0 0.287967 10.639859 0.103565 30 6 0 -0.828559 10.957007 0.870747 31 6 0 -0.919290 10.467357 2.162875 32 1 0 4.076023 11.811292 5.887859 33 1 0 0.771419 12.538898 3.458882 34 1 0 0.972240 7.973961 5.304232 35 1 0 -2.195430 8.928860 4.119159 36 1 0 -2.751106 7.052110 8.938939 37 1 0 -1.057163 6.791628 10.479495 38 1 0 0.584287 5.765059 12.003819 39 1 0 3.171276 4.936980 8.667240 40 1 0 1.505701 5.947122 7.133798 41 1 0 1.965937 8.735290 2.374549 42 1 0 0.401511 11.001133 -0.911380 43 1 0 -1.627578 11.577912 0.483172 44 1 0 -0.935362 11.038205 4.904216 45 1 0 -0.170920 10.053445 6.171988 46 1 0 -0.416214 6.479061 3.655968 47 1 0 -2.191987 6.465911 3.611656 48 1 0 -1.283477 7.386426 2.399210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828954 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660090 4.226031 4.800651 0.000000 5 N 5.455365 3.836743 5.507657 2.828441 0.000000 6 N 5.988606 5.139835 6.075738 3.061483 1.348130 7 N 7.641816 5.251812 5.409867 4.442722 2.188846 8 N 2.555487 5.214208 7.457860 2.798745 4.385215 9 N 9.343754 12.639366 13.276726 9.055623 10.181587 10 C 7.261191 5.785343 5.975647 4.018121 2.082180 11 C 6.583516 3.947926 5.079782 3.768513 1.345083 12 C 4.072261 2.987615 5.803451 2.416283 1.449926 13 C 4.022091 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840188 15 C 3.723410 3.830976 5.624213 2.928522 5.027618 16 C 1.734033 4.174015 7.184706 2.957538 4.272602 17 C 1.716917 6.253456 9.556128 5.014125 5.939990 18 C 2.539502 6.282676 8.831306 4.117092 5.356481 19 C 8.188612 11.525890 12.373241 8.026629 9.186745 20 C 3.984472 7.575611 9.554484 4.799632 6.069652 21 C 4.696574 8.646021 10.900379 6.117827 7.060223 22 C 6.071607 9.877932 11.714465 7.006401 7.971075 23 C 6.755282 10.156913 11.315936 6.806655 8.012602 24 C 6.293543 9.271058 10.028355 5.655546 7.157073 25 C 4.977579 7.949309 9.074463 4.518065 6.133317 26 C 5.240970 2.369173 3.620518 2.355908 2.961309 27 C 6.417429 3.620924 2.346378 2.650796 3.586507 28 C 7.575821 4.072120 1.344007 4.036458 4.583980 29 C 7.802177 3.615401 2.349706 4.947211 5.053260 30 C 6.869415 2.344325 3.607781 4.795260 4.628403 31 C 5.549523 1.353413 4.062899 3.679246 3.617663 32 H 8.066918 6.859447 6.597262 4.739737 3.123490 33 H 6.730723 3.327918 4.891042 4.257217 2.134192 34 H 4.164132 4.768043 5.749232 0.974567 3.211327 35 H 2.834642 2.249577 6.202397 3.358529 4.122315 36 H 2.452738 7.156636 10.634054 6.077812 6.865277 37 H 4.417633 8.637850 11.406662 6.613495 7.306692 38 H 6.770947 10.732672 12.756608 8.026905 8.819911 39 H 7.120634 9.728808 9.891881 5.845349 7.487077 40 H 4.918629 7.345920 8.076859 3.669605 5.634465 41 H 6.582323 4.511638 2.585811 2.263553 3.718125 42 H 8.834637 4.505935 2.589361 5.990215 6.015621 43 H 7.292483 2.556686 4.508712 5.761354 5.358226 44 H 4.094065 2.295703 6.139561 3.359636 2.079054 45 H 3.531418 3.836878 6.740416 2.705417 2.048341 46 H 4.207464 4.672270 5.544073 2.582968 5.136754 47 H 3.481192 4.401041 6.593433 3.918878 5.940890 48 H 4.619396 3.527797 4.881477 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482060 6.443329 0.000000 9 N 9.226586 11.342687 7.628482 0.000000 10 C 1.319579 1.359508 5.770107 10.036162 0.000000 11 C 2.201611 1.320761 5.661926 11.376813 2.088952 12 C 2.435769 3.602661 3.348446 10.005669 3.475211 13 C 3.281138 4.363900 2.969611 10.015950 4.256209 14 C 4.615673 5.856865 2.477355 10.048673 5.712437 15 C 5.708993 6.853441 3.164243 10.350443 6.722953 16 C 4.749003 6.427865 1.301753 8.885607 6.008120 17 C 6.099324 8.074749 2.308079 7.753206 7.416386 18 C 5.304603 7.403413 1.381215 6.859984 6.612601 19 C 8.300329 10.467765 6.487943 1.157946 9.191649 20 C 5.693784 7.918922 2.466475 5.385840 6.928468 21 C 6.611556 8.855788 3.731815 4.830907 7.810697 22 C 7.333171 9.587402 4.877088 3.508290 8.431430 23 C 7.243572 9.466354 5.082413 2.596086 8.249632 24 C 6.415813 8.595039 4.250707 3.508462 7.416967 25 C 5.584971 7.778803 2.869287 4.832008 6.711731 26 C 3.966893 4.255790 4.433908 11.371266 4.564698 27 C 4.309449 4.309955 5.216095 11.583680 4.638588 28 C 5.373046 4.838839 6.564552 12.912238 5.451629 29 C 6.065413 5.296597 7.223296 13.976321 6.130125 30 C 5.827480 5.248701 6.683727 13.808637 6.073696 31 C 4.845507 4.745994 5.348102 12.568455 5.338824 32 H 2.099663 2.152073 6.403153 9.774046 1.080750 33 H 3.229925 2.150880 6.134308 12.304560 3.150092 34 H 3.217491 4.979437 1.976959 8.180744 4.341013 35 H 5.108579 6.100740 3.321218 10.943528 6.142663 36 H 6.975704 8.973569 3.350934 7.706435 8.281767 37 H 6.982020 9.175329 4.069059 5.637124 8.205653 38 H 8.167509 10.404964 5.836396 3.487778 9.238071 39 H 6.667125 8.741506 4.893224 3.488136 7.547654 40 H 5.161526 7.248491 2.520733 5.647753 6.258806 41 H 4.109485 4.393242 4.984459 10.807246 4.448874 42 H 7.001843 6.003196 8.298367 14.986519 6.937806 43 H 6.624282 5.926034 7.431449 14.701292 6.846826 44 H 3.264476 3.970737 4.034934 10.905941 4.128856 45 H 2.522227 4.196797 2.734157 9.136960 3.756746 46 H 5.583956 6.872667 2.968156 9.612578 6.585671 47 H 6.624211 7.853818 3.464352 10.531158 7.700265 48 H 6.029488 6.830849 4.169263 11.308437 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956882 2.518746 1.506673 2.483358 17 C 7.216390 4.762545 4.810461 3.914174 4.677890 18 C 6.681675 4.355881 4.268419 3.669689 4.344136 19 C 10.416577 8.933495 8.936501 8.922325 9.254556 20 C 7.409490 5.334390 5.286926 4.936467 5.475237 21 C 8.398701 6.367460 6.524063 6.143313 6.765021 22 C 9.285875 7.447340 7.593880 7.342764 7.879346 23 C 9.287172 7.636969 7.628054 7.536796 7.918090 24 C 8.404539 6.804715 6.607446 6.599829 6.859178 25 C 7.419847 5.607558 5.350480 5.236930 5.548554 26 C 3.205171 2.506618 1.523976 2.531176 3.006354 27 C 3.594048 3.568980 2.537009 3.623709 3.675209 28 C 4.222014 4.698987 3.806990 4.768801 4.683463 29 C 4.521132 5.054612 4.348157 5.121300 5.137049 30 C 4.213008 4.367994 3.843130 4.414477 4.679499 31 C 3.557300 3.090508 2.553811 3.112281 3.643267 32 H 3.132580 4.461150 5.181540 6.619167 7.568809 33 H 1.081515 2.856638 3.538437 4.810241 5.840282 34 H 4.351800 2.646192 1.931004 2.508571 3.070569 35 H 4.876038 2.762127 2.165293 1.092967 2.159861 36 H 8.138732 5.719036 5.868399 4.950106 5.679101 37 H 8.633944 6.514807 6.807206 6.304224 7.042336 38 H 10.124767 8.307061 8.553998 8.274185 8.860391 39 H 8.659610 7.269143 6.956542 7.080029 7.201819 40 H 6.866535 5.127071 4.638550 4.612627 4.771449 41 H 3.908486 3.821085 2.739791 3.875012 3.818863 42 H 5.344767 6.099648 5.431097 6.173065 6.106078 43 H 4.865558 5.044485 4.688204 5.085152 5.396685 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189236 46 H 6.002351 4.198433 2.770033 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939432 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487257 3.722055 1.400474 26 C 3.861005 6.236265 5.758572 10.318899 6.777135 27 C 4.886595 7.252286 6.584914 10.595245 7.417061 28 C 6.136644 8.537553 7.934976 11.942419 8.798403 29 C 6.574808 8.974377 8.560386 12.966977 9.573348 30 C 5.854584 8.179601 7.946959 12.749733 9.092330 31 C 4.506721 6.814244 6.585726 11.490147 7.752050 32 H 6.804143 8.042630 7.147511 9.022810 7.256860 33 H 5.687870 7.593090 7.199478 11.312855 8.078834 34 H 2.488030 4.243601 3.227802 7.126633 3.828780 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734777 2.724680 4.588539 2.160855 38 H 6.861842 5.068294 4.649363 2.673665 3.405601 39 H 6.185303 5.879681 4.636447 2.673585 3.405832 40 H 3.776383 4.027546 2.685850 4.597475 2.150748 41 H 4.924709 7.180032 6.336574 9.862504 6.983312 42 H 7.639927 10.041116 9.638480 13.991991 10.646733 43 H 6.488476 8.720484 8.631210 13.624322 9.850670 44 H 3.342567 5.069298 4.941299 9.816906 6.063092 45 H 2.572015 3.923586 3.506239 8.053274 4.429937 46 H 2.756918 4.791070 4.173850 8.553417 5.068254 47 H 2.695008 4.494708 4.395687 9.426651 5.581008 48 H 3.437686 5.711736 5.399023 10.228916 6.520757 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038047 9.086335 9.047945 7.954685 6.739798 27 C 8.738541 9.656453 9.421632 8.214827 7.122573 28 C 10.120457 11.042320 10.789780 9.564600 8.492858 29 C 10.854583 11.875529 11.751693 10.584784 9.432892 30 C 10.305537 11.423901 11.461380 10.390618 9.153039 31 C 8.942647 10.082188 10.175390 9.153623 7.886717 32 H 8.057339 8.513201 8.222597 7.434656 6.917364 33 H 9.090629 10.065547 10.130587 9.236209 8.169355 34 H 5.154217 6.040920 5.872239 4.756050 3.572885 35 H 6.798313 8.069828 8.394562 7.545691 6.169636 36 H 2.924802 4.245392 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326010 9.129249 8.760770 7.498899 6.507913 42 H 11.933864 12.945200 12.795221 11.608927 10.477278 43 H 11.013739 12.184163 12.307319 11.285659 10.016052 44 H 7.009828 8.170638 8.489912 7.732982 6.498064 45 H 5.365366 6.456634 6.741971 6.029467 4.847002 46 H 6.425035 7.410681 7.279932 6.124908 4.893542 47 H 6.780316 7.933985 8.075681 7.110592 5.798351 48 H 7.825466 8.926276 8.915600 7.805041 6.523250 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532170 5.462007 6.242872 7.012823 7.067966 33 H 3.045916 3.541849 3.909863 3.885644 3.429395 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287326 8.326285 9.605120 10.008584 9.167341 37 H 8.326622 9.165933 10.529947 11.148013 10.475242 38 H 10.060329 10.675466 12.061583 12.863419 12.365183 39 H 8.191117 8.268994 9.570581 10.685169 10.631308 40 H 5.930207 6.197166 7.547896 8.539838 8.353055 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991179 4.918366 4.970057 4.035699 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347294 3.693904 4.799844 5.516129 5.289564 47 H 4.007516 4.730842 5.656446 5.989885 5.435206 48 H 2.667806 3.178176 3.938526 4.280684 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969829 4.927910 0.000000 35 H 2.796883 7.125155 4.719167 3.514308 0.000000 36 H 7.806056 8.863893 8.517280 5.284337 5.202043 37 H 9.093743 8.522309 9.255476 5.683286 6.805681 38 H 11.009838 9.281925 10.905772 7.065000 8.938922 39 H 9.467025 7.469919 9.522367 5.036749 8.088367 40 H 7.143051 6.522838 7.582591 2.782080 5.628248 41 H 3.371854 5.124217 4.131596 3.185921 4.516426 42 H 3.388285 7.770975 4.647660 6.937098 6.028659 43 H 2.134573 7.861054 3.941260 6.556686 4.534350 44 H 2.800192 5.165191 2.693357 3.631604 2.579423 45 H 4.099313 4.605136 3.798213 2.526673 3.094744 46 H 4.288230 7.320807 6.178264 2.622843 3.062951 47 H 4.441880 8.546471 6.759164 3.892475 2.514695 48 H 3.111370 7.776526 5.647431 3.724595 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304475 0.000000 38 H 4.709016 2.464095 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753940 4.298274 4.959764 2.479107 0.000000 41 H 8.256803 8.866065 10.171237 7.448353 5.534993 42 H 11.070798 12.231095 13.937440 11.670283 9.564891 43 H 9.656355 11.097764 13.092246 11.580585 9.260348 44 H 5.955239 7.009421 8.973281 8.261342 6.070334 45 H 4.829223 5.475354 7.278107 6.601119 4.538505 46 H 5.804300 6.860688 8.437857 6.353027 4.008992 47 H 5.388524 6.968582 8.867204 7.527361 5.132984 48 H 6.710720 8.105307 9.917958 8.070490 5.680443 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522391 6.479080 6.126362 4.755358 4.377985 47 H 4.895799 6.910306 6.019844 4.914844 4.848755 48 H 3.518342 5.183175 4.621489 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868820824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000007 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2740. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2740. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2041 998. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000069 -0.000002890 -0.000001198 2 9 -0.000001005 -0.000001311 -0.000000278 3 9 0.000001001 0.000002824 0.000000876 4 8 0.000000418 0.000000845 0.000000236 5 7 -0.000002002 0.000000721 0.000000891 6 7 -0.000002074 0.000001422 0.000001065 7 7 -0.000002833 0.000002143 0.000001691 8 7 0.000000583 -0.000000881 -0.000000545 9 7 0.000001290 0.000001257 0.000000158 10 6 -0.000002556 0.000002226 0.000001612 11 6 -0.000002526 0.000001087 0.000001138 12 6 -0.000001368 -0.000000248 0.000000286 13 6 -0.000000110 0.000000016 0.000000001 14 6 0.000000525 -0.000001106 -0.000000588 15 6 0.000001809 -0.000000873 -0.000000842 16 6 0.000000430 -0.000001543 -0.000000717 17 6 0.000000150 -0.000002583 -0.000001079 18 6 0.000000468 -0.000001459 -0.000000760 19 6 0.000001134 0.000000826 0.000000008 20 6 0.000000631 -0.000000894 -0.000000530 21 6 0.000000218 -0.000001385 -0.000000612 22 6 0.000000394 -0.000000841 -0.000000454 23 6 0.000000980 0.000000216 -0.000000167 24 6 0.000001365 0.000000739 -0.000000060 25 6 0.000001199 0.000000178 -0.000000259 26 6 -0.000000004 0.000000384 0.000000153 27 6 0.000000460 0.000001443 0.000000469 28 6 0.000000509 0.000001780 0.000000604 29 6 0.000000061 0.000001137 0.000000434 30 6 -0.000000459 0.000000070 0.000000150 31 6 -0.000000445 -0.000000302 0.000000033 32 1 -0.000002772 0.000002911 0.000001945 33 1 -0.000002564 0.000000789 0.000000995 34 1 0.000000504 0.000000541 0.000000086 35 1 0.000000113 -0.000001743 -0.000000734 36 1 0.000000042 -0.000003231 -0.000001324 37 1 -0.000000256 -0.000002203 -0.000000833 38 1 0.000000069 -0.000001228 -0.000000522 39 1 0.000001822 0.000001568 0.000000142 40 1 0.000001514 0.000000573 -0.000000181 41 1 0.000000841 0.000001985 0.000000579 42 1 0.000000098 0.000001444 0.000000561 43 1 -0.000000827 -0.000000484 0.000000022 44 1 -0.000001816 -0.000000906 0.000000131 45 1 -0.000001464 -0.000000556 0.000000167 46 1 0.000002222 -0.000000205 -0.000000695 47 1 0.000002252 -0.000001620 -0.000001277 48 1 0.000001912 -0.000000632 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003231 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000016 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 53 DE= -2.09D-11 DEPred=-2.96D-11 R= 7.06D-01 Trust test= 7.06D-01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00268 0.00304 0.00370 0.00564 Eigenvalues --- 0.00729 0.00958 0.01128 0.01443 0.01647 Eigenvalues --- 0.01744 0.01807 0.01909 0.02071 0.02101 Eigenvalues --- 0.02149 0.02157 0.02179 0.02196 0.02204 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02245 Eigenvalues --- 0.02259 0.02267 0.02285 0.02291 0.02387 Eigenvalues --- 0.02493 0.02693 0.02819 0.03657 0.04517 Eigenvalues --- 0.04793 0.04943 0.05153 0.05494 0.05565 Eigenvalues --- 0.05663 0.05915 0.06735 0.06915 0.07458 Eigenvalues --- 0.07719 0.08511 0.08726 0.09417 0.12752 Eigenvalues --- 0.14572 0.15546 0.15753 0.15912 0.15985 Eigenvalues --- 0.15991 0.15995 0.16001 0.16002 0.16008 Eigenvalues --- 0.16014 0.16048 0.16330 0.17653 0.18002 Eigenvalues --- 0.19060 0.20029 0.20957 0.22014 0.22169 Eigenvalues --- 0.22644 0.22950 0.23049 0.23582 0.24038 Eigenvalues --- 0.24192 0.24654 0.24803 0.24853 0.24972 Eigenvalues --- 0.25186 0.25211 0.25912 0.26251 0.26766 Eigenvalues --- 0.27797 0.29290 0.30337 0.30645 0.31020 Eigenvalues --- 0.33282 0.33594 0.34473 0.34529 0.34624 Eigenvalues --- 0.34653 0.34720 0.34962 0.35393 0.35489 Eigenvalues --- 0.35498 0.35541 0.35550 0.35585 0.35618 Eigenvalues --- 0.35761 0.35917 0.36181 0.36251 0.37720 Eigenvalues --- 0.39020 0.39593 0.40001 0.42002 0.42533 Eigenvalues --- 0.42999 0.43706 0.45707 0.45864 0.46415 Eigenvalues --- 0.46703 0.46963 0.47235 0.47296 0.47561 Eigenvalues --- 0.48086 0.49505 0.50054 0.51105 0.52569 Eigenvalues --- 0.53224 0.53680 0.54120 0.56126 0.60116 Eigenvalues --- 0.64868 0.68312 1.29869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.00550173D-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= 1.34024613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 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-0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.633700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962964 7.948319 6.665650 2 9 0 -2.010529 10.803489 2.889463 3 9 0 2.351586 9.527647 -0.056468 4 8 0 1.107006 8.410738 4.443508 5 7 0 1.133755 11.171697 5.057069 6 7 0 2.183340 10.902708 5.859234 7 7 0 2.699757 12.558008 4.411448 8 7 0 -0.483232 7.355962 6.490841 9 7 0 3.712839 4.223756 12.038454 10 6 0 3.095145 11.758151 5.437196 11 6 0 1.460177 12.154677 4.198903 12 6 0 -0.086820 10.393304 5.138226 13 6 0 -0.044896 9.172980 4.183263 14 6 0 -1.330329 8.308391 4.366556 15 6 0 -1.303933 7.079808 3.447394 16 6 0 -1.463452 7.861277 5.799187 17 6 0 -2.194615 7.256420 8.036314 18 6 0 -0.876040 7.013183 7.769888 19 6 0 2.938078 4.697195 11.319816 20 6 0 0.107406 6.424092 8.696802 21 6 0 -0.143050 6.371276 10.074291 22 6 0 0.779557 5.802811 10.938209 23 6 0 1.975701 5.284881 10.427235 24 6 0 2.242336 5.339663 9.054887 25 6 0 1.310076 5.907219 8.199055 26 6 0 0.061692 9.664240 2.744581 27 6 0 1.175938 9.352367 1.966554 28 6 0 1.266821 9.841259 0.672425 29 6 0 0.287970 10.639850 0.103561 30 6 0 -0.828561 10.956995 0.870740 31 6 0 -0.919292 10.467350 2.162870 32 1 0 4.076006 11.811322 5.887868 33 1 0 0.771414 12.538895 3.458865 34 1 0 0.972242 7.973969 5.304237 35 1 0 -2.195428 8.928854 4.119156 36 1 0 -2.751096 7.052141 8.938952 37 1 0 -1.057146 6.791649 10.479502 38 1 0 0.584299 5.765064 12.003821 39 1 0 3.171258 4.936938 8.667231 40 1 0 1.505688 5.947097 7.133793 41 1 0 1.965945 8.735300 2.374557 42 1 0 0.401513 11.001122 -0.911384 43 1 0 -1.627582 11.577893 0.483161 44 1 0 -0.935371 11.038209 4.904207 45 1 0 -0.170929 10.053458 6.171986 46 1 0 -0.416199 6.479062 3.655979 47 1 0 -2.191972 6.465903 3.611663 48 1 0 -1.283464 7.386418 2.399216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828945 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660085 4.226031 4.800651 0.000000 5 N 5.455347 3.836745 5.507656 2.828440 0.000000 6 N 5.988586 5.139837 6.075742 3.061485 1.348130 7 N 7.641798 5.251816 5.409860 4.442717 2.188846 8 N 2.555487 5.214211 7.457860 2.798746 4.385223 9 N 9.343754 12.639377 13.276725 9.055628 10.181616 10 C 7.261171 5.785346 5.975648 4.018120 2.082180 11 C 6.583499 3.947929 5.079772 3.768507 1.345083 12 C 4.072245 2.987615 5.803451 2.416283 1.449926 13 C 4.022084 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978252 5.882706 2.440696 3.840188 15 C 3.723421 3.830974 5.624215 2.928522 5.027617 16 C 1.734033 4.174014 7.184706 2.957537 4.272600 17 C 1.716917 6.253452 9.556126 5.014121 5.939979 18 C 2.539502 6.282677 8.831305 4.117090 5.356483 19 C 8.188612 11.525901 12.373241 8.026633 9.186771 20 C 3.984472 7.575616 9.554483 4.799633 6.069663 21 C 4.696575 8.646025 10.900375 6.117824 7.060227 22 C 6.071608 9.877938 11.714461 7.006400 7.971085 23 C 6.755281 10.156922 11.315935 6.806658 8.012625 24 C 6.293543 9.271068 10.028357 5.655554 7.157103 25 C 4.977578 7.949317 9.074465 4.518073 6.133344 26 C 5.240965 2.369173 3.620518 2.355908 2.961309 27 C 6.417427 3.620924 2.346378 2.650796 3.586506 28 C 7.575819 4.072120 1.344007 4.036458 4.583980 29 C 7.802174 3.615401 2.349706 4.947211 5.053261 30 C 6.869410 2.344325 3.607781 4.795260 4.628405 31 C 5.549517 1.353413 4.062899 3.679245 3.617665 32 H 8.066897 6.859451 6.597267 4.739738 3.123489 33 H 6.730708 3.327921 4.891025 4.257209 2.134192 34 H 4.164127 4.768043 5.749232 0.974568 3.211330 35 H 2.834641 2.249575 6.202397 3.358529 4.122316 36 H 2.452738 7.156631 10.634053 6.077808 6.865262 37 H 4.417634 8.637852 11.406656 6.613488 7.306685 38 H 6.770948 10.732678 12.756603 8.026901 8.819918 39 H 7.120633 9.728819 9.891885 5.845362 7.487116 40 H 4.918627 7.345928 8.076865 3.669620 5.634498 41 H 6.582321 4.511638 2.585811 2.263553 3.718123 42 H 8.834634 4.505935 2.589362 5.990215 6.015622 43 H 7.292478 2.556686 4.508712 5.761354 5.358229 44 H 4.094049 2.295703 6.139559 3.359636 2.079055 45 H 3.531398 3.836878 6.740416 2.705417 2.048341 46 H 4.207475 4.672269 5.544075 2.582968 5.136754 47 H 3.481210 4.401039 6.593435 3.918878 5.940889 48 H 4.619406 3.527795 4.881479 3.307976 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482068 6.443336 0.000000 9 N 9.226620 11.342721 7.628482 0.000000 10 C 1.319579 1.359508 5.770114 10.036198 0.000000 11 C 2.201611 1.320761 5.661933 11.376843 2.088952 12 C 2.435769 3.602660 3.348455 10.005692 3.475211 13 C 3.281140 4.363898 2.969614 10.015958 4.256209 14 C 4.615673 5.856864 2.477354 10.048672 5.712437 15 C 5.708994 6.853438 3.164235 10.350428 6.722953 16 C 4.749000 6.427862 1.301753 8.885607 6.008117 17 C 6.099310 8.074737 2.308079 7.753205 7.416371 18 C 5.304603 7.403414 1.381215 6.859984 6.612601 19 C 8.300360 10.467795 6.487943 1.157947 9.191681 20 C 5.693795 7.918932 2.466475 5.385840 6.928478 21 C 6.611556 8.855790 3.731815 4.830907 7.810698 22 C 7.333180 9.587412 4.877088 3.508290 8.431439 23 C 7.243598 9.466379 5.082413 2.596086 8.249659 24 C 6.415851 8.595073 4.250707 3.508462 7.417005 25 C 5.585004 7.778829 2.869286 4.832008 6.711762 26 C 3.966896 4.255788 4.433910 11.371272 4.564699 27 C 4.309452 4.309949 5.216096 11.583682 4.638589 28 C 5.373050 4.838835 6.564552 12.912240 5.451631 29 C 6.065418 5.296596 7.223297 13.976325 6.130129 30 C 5.827484 5.248703 6.683729 13.808645 6.073700 31 C 4.845511 4.745995 5.348104 12.568463 5.338828 32 H 2.099663 2.152073 6.403160 9.774086 1.080750 33 H 3.229925 2.150881 6.134314 12.304587 3.150092 34 H 3.217497 4.979437 1.976959 8.180749 4.341017 35 H 5.108579 6.100740 3.321219 10.943530 6.142663 36 H 6.975685 8.973554 3.350934 7.706435 8.281748 37 H 6.982007 9.175320 4.069059 5.637125 8.205639 38 H 8.167512 10.404969 5.836396 3.487778 9.238074 39 H 6.667176 8.741551 4.893224 3.488135 7.547706 40 H 5.161569 7.248525 2.520732 5.647753 6.258848 41 H 4.109488 4.393233 4.984459 10.807246 4.448873 42 H 7.001847 6.003196 8.298367 14.986523 6.937810 43 H 6.624287 5.926038 7.431451 14.701301 6.846832 44 H 3.264475 3.970738 4.034944 10.905966 4.128856 45 H 2.522226 4.196797 2.734169 9.136987 3.756745 46 H 5.583958 6.872663 2.968147 9.612557 6.585670 47 H 6.624211 7.853816 3.464343 10.531137 7.700264 48 H 6.029490 6.830847 4.169256 11.308421 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340061 1.550131 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827467 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956881 2.518745 1.506673 2.483358 17 C 7.216381 4.762537 4.810457 3.914174 4.677895 18 C 6.681677 4.355884 4.268419 3.669688 4.344132 19 C 10.416604 8.933516 8.936508 8.922324 9.254541 20 C 7.409500 5.334401 5.286929 4.936466 5.475229 21 C 8.398706 6.367465 6.524063 6.143313 6.765015 22 C 9.285886 7.447350 7.593883 7.342763 7.879337 23 C 9.287194 7.636988 7.628061 7.536795 7.918077 24 C 8.404569 6.804740 6.607456 6.599828 6.859162 25 C 7.419871 5.607580 5.350489 5.236928 5.548540 26 C 3.205167 2.506618 1.523976 2.531176 3.006354 27 C 3.594039 3.568980 2.537009 3.623710 3.675211 28 C 4.222006 4.698986 3.806990 4.768802 4.683464 29 C 4.521128 5.054612 4.348157 5.121300 5.137049 30 C 4.213008 4.367994 3.843130 4.414477 4.679498 31 C 3.557299 3.090508 2.553811 3.112280 3.643266 32 H 3.132580 4.461150 5.181541 6.619167 7.568810 33 H 1.081515 2.856638 3.538432 4.810238 5.840276 34 H 4.351800 2.646196 1.931005 2.508569 3.070564 35 H 4.876038 2.762127 2.165293 1.092967 2.159861 36 H 8.138719 5.719025 5.868395 4.950106 5.679107 37 H 8.633939 6.514804 6.807203 6.304224 7.042335 38 H 10.124774 8.307069 8.553999 8.274184 8.860384 39 H 8.659648 7.269172 6.956555 7.080027 7.201800 40 H 6.866565 5.127097 4.638563 4.612625 4.771430 41 H 3.908475 3.821084 2.739792 3.875014 3.818866 42 H 5.344763 6.099647 5.431096 6.173065 6.106078 43 H 4.865560 5.044486 4.688204 5.085151 5.396684 44 H 2.735435 1.091195 2.189015 2.810154 4.234038 45 H 3.311901 1.091434 2.178565 2.765690 4.189235 46 H 6.002346 4.198433 2.770034 2.164948 1.092005 47 H 6.785661 4.710259 3.502132 2.169575 1.092006 48 H 5.788154 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487256 3.722055 1.400473 26 C 3.861004 6.236262 5.758572 10.318905 6.777137 27 C 4.886595 7.252284 6.584914 10.595248 7.417062 28 C 6.136644 8.537552 7.934976 11.942421 8.798403 29 C 6.574807 8.974374 8.560385 12.966981 9.573349 30 C 5.854583 8.179598 7.946959 12.749739 9.092332 31 C 4.506720 6.814240 6.585726 11.490155 7.752052 32 H 6.804140 8.042614 7.147510 9.022846 7.256869 33 H 5.687867 7.593083 7.199480 11.312879 8.078843 34 H 2.488028 4.243597 3.227800 7.126637 3.828781 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818147 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673666 3.405601 39 H 6.185303 5.879681 4.636446 2.673585 3.405832 40 H 3.776381 4.027545 2.685849 4.597475 2.150748 41 H 4.924710 7.180030 6.336573 9.862504 6.983311 42 H 7.639926 10.041114 9.638479 13.991994 10.646734 43 H 6.488475 8.720481 8.631210 13.624330 9.850673 44 H 3.342567 5.069291 4.941303 9.816929 6.063104 45 H 2.572013 3.923575 3.506243 8.053299 4.429950 46 H 2.756918 4.791074 4.173846 8.553398 5.068243 47 H 2.695009 4.494716 4.395683 9.426631 5.580998 48 H 3.437686 5.711740 5.399020 10.228902 6.520750 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038046 9.086336 9.047949 7.954693 6.739804 27 C 8.738538 9.656452 9.421634 8.214832 7.122578 28 C 10.120455 11.042318 10.789782 9.564604 8.492862 29 C 10.854583 11.875529 11.751696 10.584789 9.432896 30 C 10.305538 11.423904 11.461385 10.390625 9.153044 31 C 8.942649 10.082191 10.175396 9.153631 7.886724 32 H 8.057337 8.513209 8.222625 7.434698 6.917398 33 H 9.090634 10.065559 10.130607 9.236234 8.169375 34 H 5.154214 6.040918 5.872243 4.756058 3.572893 35 H 6.798315 8.069830 8.394564 7.545692 6.169636 36 H 2.924803 4.245393 5.261255 5.280188 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129246 8.760770 7.498903 6.507917 42 H 11.933863 12.945200 12.795224 11.608932 10.477282 43 H 11.013741 12.184167 12.307325 11.285667 10.016058 44 H 7.009836 8.170651 8.489932 7.733006 6.498085 45 H 5.365373 6.456647 6.741994 6.029496 4.847028 46 H 6.425026 7.410669 7.279915 6.124887 4.893524 47 H 6.780310 7.933975 8.075663 7.110569 5.798331 48 H 7.825461 8.926268 8.915587 7.805025 6.523236 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532173 5.462010 6.242877 7.012829 7.067972 33 H 3.045907 3.541835 3.909848 3.885634 3.429390 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287322 8.326282 9.605118 10.008581 9.167337 37 H 8.326619 9.165928 10.529942 11.148010 10.475240 38 H 10.060329 10.675463 12.061580 12.863418 12.365185 39 H 8.191127 8.269001 9.570588 10.685176 10.631317 40 H 5.930216 6.197174 7.547902 8.539844 8.353062 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970056 4.035699 45 H 3.457269 4.471157 5.688349 6.113937 5.417755 46 H 3.347295 3.693906 4.799845 5.516129 5.289564 47 H 4.007517 4.730844 5.656447 5.989885 5.435205 48 H 2.667806 3.178177 3.938528 4.280684 3.910524 31 32 33 34 35 31 C 0.000000 32 H 6.374549 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969834 4.927907 0.000000 35 H 2.796882 7.125156 4.719166 3.514307 0.000000 36 H 7.806052 8.863872 8.517270 5.284332 5.202042 37 H 9.093742 8.522292 9.255474 5.683280 6.805683 38 H 11.009841 9.281925 10.905781 7.064997 8.938925 39 H 9.467035 7.469979 9.522398 5.036760 8.088367 40 H 7.143059 6.522883 7.582616 2.782095 5.628248 41 H 3.371854 5.124219 4.131581 3.185921 4.516427 42 H 3.388285 7.770981 4.647650 6.937098 6.028659 43 H 2.134574 7.861060 3.941259 6.556686 4.534349 44 H 2.800191 5.165190 2.693360 3.631608 2.579424 45 H 4.099313 4.605135 3.798215 2.526678 3.094744 46 H 4.288230 7.320808 6.178256 2.622837 3.062951 47 H 4.441879 8.546471 6.759159 3.892470 2.514694 48 H 3.111369 7.776528 5.647424 3.724590 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304477 0.000000 38 H 4.709017 2.464096 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753938 4.298273 4.959764 2.479107 0.000000 41 H 8.256802 8.866058 10.171232 7.448360 5.535002 42 H 11.070795 12.231092 13.937440 11.670290 9.564897 43 H 9.656351 11.097764 13.092250 11.580594 9.260355 44 H 5.955229 7.009422 8.973291 8.261371 6.070358 45 H 4.829209 5.475351 7.278117 6.601153 4.538537 46 H 5.804306 6.860684 8.437847 6.353002 4.008969 47 H 5.388535 6.968583 8.867196 7.527333 5.132958 48 H 6.710725 8.105306 9.917951 8.070471 5.680425 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485549 5.967390 4.507335 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522394 6.479080 6.126361 4.755358 4.377985 47 H 4.895801 6.910306 6.019843 4.914845 4.848754 48 H 3.518344 5.183175 4.621488 4.442041 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867613598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000015 0.000008 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3502 3424. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000061 -0.000002923 -0.000001198 2 9 -0.000000978 -0.000001300 -0.000000279 3 9 0.000000978 0.000002813 0.000000873 4 8 0.000000565 0.000000783 0.000000240 5 7 -0.000001996 0.000000759 0.000000679 6 7 -0.000001909 0.000001327 0.000001279 7 7 -0.000002998 0.000002002 0.000001763 8 7 0.000000625 -0.000000862 -0.000000466 9 7 0.000001244 0.000001321 0.000000123 10 6 -0.000002538 0.000002301 0.000001440 11 6 -0.000002468 0.000001329 0.000001230 12 6 -0.000001400 -0.000000426 0.000000229 13 6 -0.000000298 0.000000009 0.000000165 14 6 0.000000652 -0.000001013 -0.000000580 15 6 0.000001750 -0.000000876 -0.000000791 16 6 0.000000366 -0.000001568 -0.000000691 17 6 0.000000147 -0.000002621 -0.000001120 18 6 0.000000451 -0.000001448 -0.000000764 19 6 0.000001297 0.000000703 0.000000161 20 6 0.000000596 -0.000000883 -0.000000497 21 6 0.000000199 -0.000001416 -0.000000662 22 6 0.000000244 -0.000000765 -0.000000462 23 6 0.000000978 0.000000233 -0.000000230 24 6 0.000001335 0.000000789 -0.000000182 25 6 0.000001242 0.000000179 -0.000000254 26 6 0.000000003 0.000000358 0.000000156 27 6 0.000000644 0.000001344 0.000000349 28 6 0.000000423 0.000001826 0.000000618 29 6 0.000000089 0.000001154 0.000000439 30 6 -0.000000353 0.000000057 0.000000122 31 6 -0.000000677 -0.000000163 -0.000000077 32 1 -0.000002773 0.000002877 0.000001936 33 1 -0.000002533 0.000000805 0.000001023 34 1 0.000000473 0.000000555 0.000000085 35 1 0.000000094 -0.000001727 -0.000000734 36 1 0.000000061 -0.000003237 -0.000001339 37 1 -0.000000241 -0.000002222 -0.000000823 38 1 0.000000070 -0.000001243 -0.000000482 39 1 0.000001856 0.000001575 0.000000147 40 1 0.000001530 0.000000575 -0.000000176 41 1 0.000000818 0.000001968 0.000000603 42 1 0.000000095 0.000001436 0.000000597 43 1 -0.000000822 -0.000000483 0.000000053 44 1 -0.000001878 -0.000000880 0.000000113 45 1 -0.000001448 -0.000000556 0.000000196 46 1 0.000002243 -0.000000204 -0.000000700 47 1 0.000002258 -0.000001622 -0.000001283 48 1 0.000001924 -0.000000642 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003237 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000052 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 54 DE= -3.32D-11 DEPred=-2.63D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00261 0.00339 0.00420 0.00537 Eigenvalues --- 0.00724 0.00984 0.01127 0.01484 0.01646 Eigenvalues --- 0.01730 0.01806 0.01910 0.02074 0.02101 Eigenvalues --- 0.02148 0.02157 0.02178 0.02196 0.02203 Eigenvalues --- 0.02210 0.02213 0.02225 0.02234 0.02246 Eigenvalues --- 0.02260 0.02267 0.02288 0.02317 0.02378 Eigenvalues --- 0.02496 0.02655 0.02833 0.03653 0.04517 Eigenvalues --- 0.04737 0.04988 0.05155 0.05503 0.05561 Eigenvalues --- 0.05664 0.05915 0.06725 0.06929 0.07575 Eigenvalues --- 0.07741 0.08505 0.08732 0.09455 0.12816 Eigenvalues --- 0.14319 0.15630 0.15760 0.15911 0.15986 Eigenvalues --- 0.15992 0.15995 0.16000 0.16002 0.16012 Eigenvalues --- 0.16015 0.16060 0.16310 0.17679 0.17969 Eigenvalues --- 0.19104 0.20101 0.21026 0.22019 0.22183 Eigenvalues --- 0.22694 0.22974 0.23082 0.23571 0.24087 Eigenvalues --- 0.24209 0.24622 0.24816 0.24869 0.24996 Eigenvalues --- 0.25133 0.25203 0.25905 0.26355 0.26750 Eigenvalues --- 0.27947 0.29306 0.30425 0.30602 0.31105 Eigenvalues --- 0.33286 0.33581 0.34464 0.34534 0.34626 Eigenvalues --- 0.34662 0.34717 0.34960 0.35396 0.35489 Eigenvalues --- 0.35499 0.35546 0.35553 0.35573 0.35619 Eigenvalues --- 0.35763 0.35908 0.36195 0.36255 0.38025 Eigenvalues --- 0.38912 0.39549 0.39880 0.41994 0.42526 Eigenvalues --- 0.43056 0.43713 0.45704 0.45882 0.46427 Eigenvalues --- 0.46627 0.46991 0.47265 0.47428 0.47568 Eigenvalues --- 0.48090 0.49582 0.50155 0.51322 0.52626 Eigenvalues --- 0.53326 0.53701 0.54272 0.56152 0.60116 Eigenvalues --- 0.64834 0.67940 1.29782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.92876793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48801833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14318 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93818 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 -0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11270 -0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23919 0.00000 0.00000 -0.00002 -0.00002 1.23917 D6 -0.88044 -0.00000 0.00000 -0.00002 -0.00002 -0.88047 D7 -2.97872 0.00000 0.00000 -0.00002 -0.00002 -2.97874 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 0.00001 0.00001 3.08486 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D12 -3.07935 0.00000 0.00000 -0.00001 -0.00001 -3.07936 D13 0.07108 0.00000 0.00000 -0.00001 -0.00001 0.07106 D14 -1.57114 0.00000 0.00000 0.00002 0.00002 -1.57112 D15 2.57387 0.00000 0.00000 0.00002 0.00002 2.57389 D16 0.52130 0.00000 0.00000 0.00002 0.00002 0.52132 D17 1.49399 0.00000 0.00000 0.00003 0.00003 1.49401 D18 -0.64419 0.00000 0.00000 0.00003 0.00003 -0.64416 D19 -2.69676 0.00000 0.00000 0.00003 0.00003 -2.69673 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00498 0.00000 0.00000 -0.00000 -0.00000 0.00498 D25 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D26 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12763 -0.00000 0.00000 0.00000 0.00000 -3.12763 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14125 0.00000 0.00000 0.00001 0.00001 3.14126 D30 0.94911 0.00000 0.00000 0.00001 0.00001 0.94912 D31 3.07601 -0.00000 0.00000 0.00001 0.00001 3.07602 D32 -1.09154 0.00000 0.00000 0.00001 0.00001 -1.09153 D33 3.06956 0.00000 0.00000 0.00000 0.00000 3.06956 D34 -1.08672 -0.00000 0.00000 0.00000 0.00000 -1.08672 D35 1.02891 0.00000 0.00000 0.00000 0.00000 1.02891 D36 -1.10849 0.00000 0.00000 0.00000 0.00000 -1.10849 D37 1.01841 -0.00000 0.00000 0.00000 0.00000 1.01841 D38 3.13404 0.00000 0.00000 0.00000 0.00000 3.13405 D39 -1.01037 0.00000 0.00000 0.00000 0.00000 -1.01037 D40 1.11268 0.00000 0.00000 0.00000 0.00000 1.11268 D41 -3.10571 0.00000 0.00000 0.00000 0.00000 -3.10571 D42 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D43 -1.00280 0.00000 0.00000 0.00000 0.00000 -1.00279 D44 1.06200 0.00000 0.00000 0.00000 0.00000 1.06200 D45 1.05290 0.00000 0.00000 -0.00000 -0.00000 1.05290 D46 -3.10723 0.00000 0.00000 -0.00000 -0.00000 -3.10724 D47 -1.04244 0.00000 0.00000 -0.00000 -0.00000 -1.04244 D48 -0.02056 0.00000 0.00000 0.00000 0.00000 -0.02055 D49 -3.13069 0.00000 0.00000 0.00000 0.00000 -3.13069 D50 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 D51 -1.06175 -0.00000 0.00000 0.00000 0.00000 -1.06174 D52 -2.12277 0.00000 0.00000 0.00000 0.00000 -2.12276 D53 1.05028 0.00000 0.00000 0.00000 0.00000 1.05029 D54 1.01289 -0.00000 0.00000 0.00000 0.00000 1.01289 D55 3.10670 -0.00000 0.00000 0.00000 0.00000 3.10671 D56 -1.08309 0.00000 0.00000 0.00000 0.00000 -1.08309 D57 -1.11980 -0.00000 0.00000 -0.00000 -0.00000 -1.11981 D58 0.97401 -0.00000 0.00000 -0.00000 -0.00000 0.97401 D59 3.06741 -0.00000 0.00000 -0.00000 -0.00000 3.06741 D60 3.09466 0.00000 0.00000 0.00000 0.00000 3.09466 D61 -1.09471 0.00000 0.00000 0.00000 0.00000 -1.09471 D62 0.99868 0.00000 0.00000 0.00000 0.00000 0.99869 D63 2.35090 0.00000 0.00000 0.00005 0.00005 2.35094 D64 -0.81311 0.00000 0.00000 0.00004 0.00004 -0.81306 D65 -1.79311 0.00000 0.00000 0.00005 0.00005 -1.79306 D66 1.32607 0.00000 0.00000 0.00005 0.00005 1.32612 D67 0.28789 0.00000 0.00000 0.00004 0.00004 0.28793 D68 -2.87612 0.00000 0.00000 0.00004 0.00004 -2.87607 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14018 -0.00000 0.00000 -0.00001 -0.00001 -3.14019 D71 3.10511 0.00000 0.00000 0.00000 0.00000 3.10511 D72 -0.02252 -0.00000 0.00000 -0.00000 -0.00000 -0.02252 D73 2.86189 0.00000 0.00000 -0.00001 -0.00001 2.86188 D74 -0.28084 0.00000 0.00000 -0.00000 -0.00000 -0.28084 D75 -0.29433 0.00000 0.00000 -0.00000 -0.00000 -0.29434 D76 2.84613 0.00000 0.00000 0.00000 0.00000 2.84613 D77 3.12918 0.00000 0.00000 0.00000 0.00000 3.12919 D78 -0.03065 0.00000 0.00000 0.00000 0.00000 -0.03065 D79 -0.01128 0.00000 0.00000 0.00000 0.00000 -0.01128 D80 3.11207 -0.00000 0.00000 -0.00000 -0.00000 3.11207 D81 -3.13261 -0.00000 0.00000 -0.00000 -0.00000 -3.13261 D82 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D83 0.00787 -0.00000 0.00000 -0.00000 -0.00000 0.00787 D84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D85 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11661 D88 0.01579 0.00000 0.00000 0.00000 0.00000 0.01580 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00420 -0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.578446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962991 7.948248 6.665622 2 9 0 -2.010513 10.803521 2.889488 3 9 0 2.351562 9.527638 -0.056485 4 8 0 1.106996 8.410701 4.443487 5 7 0 1.133784 11.171660 5.057075 6 7 0 2.183382 10.902641 5.859215 7 7 0 2.699781 12.557984 4.411472 8 7 0 -0.483241 7.355962 6.490836 9 7 0 3.712868 4.223867 12.038483 10 6 0 3.095184 11.758092 5.437186 11 6 0 1.460194 12.154666 4.198937 12 6 0 -0.086798 10.393276 5.138236 13 6 0 -0.044898 9.172963 4.183259 14 6 0 -1.330342 8.308390 4.366550 15 6 0 -1.303970 7.079816 3.447375 16 6 0 -1.463466 7.861258 5.799176 17 6 0 -2.194641 7.256354 8.036288 18 6 0 -0.876055 7.013159 7.769874 19 6 0 2.938099 4.697281 11.319837 20 6 0 0.107398 6.424093 8.696796 21 6 0 -0.143071 6.371264 10.074282 22 6 0 0.779545 5.802827 10.938208 23 6 0 1.975712 5.284938 10.427246 24 6 0 2.242359 5.339731 9.054901 25 6 0 1.310091 5.907260 8.199061 26 6 0 0.061688 9.664238 2.744581 27 6 0 1.175924 9.352354 1.966543 28 6 0 1.266807 9.841261 0.672421 29 6 0 0.287968 10.639878 0.103572 30 6 0 -0.828552 10.957033 0.870761 31 6 0 -0.919285 10.467372 2.162885 32 1 0 4.076054 11.811244 5.887842 33 1 0 0.771423 12.538911 3.458921 34 1 0 0.972238 7.973941 5.304221 35 1 0 -2.195434 8.928867 4.119163 36 1 0 -2.751125 7.052049 8.938917 37 1 0 -1.057184 6.791608 10.479484 38 1 0 0.584277 5.765071 12.003818 39 1 0 3.171299 4.937039 8.667254 40 1 0 1.505715 5.947148 7.133801 41 1 0 1.965922 8.735268 2.374535 42 1 0 0.401512 11.001160 -0.911369 43 1 0 -1.627565 11.577950 0.483195 44 1 0 -0.935343 11.038193 4.904229 45 1 0 -0.170903 10.053421 6.171993 46 1 0 -0.416243 6.479055 3.655948 47 1 0 -2.192017 6.465922 3.611642 48 1 0 -1.283501 7.386435 2.399199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828974 0.000000 3 F 8.713533 5.416118 0.000000 4 O 4.660101 4.226034 4.800650 0.000000 5 N 5.455398 3.836739 5.507657 2.828445 0.000000 6 N 5.988647 5.139831 6.075724 3.061480 1.348130 7 N 7.641848 5.251804 5.409888 4.442741 2.188846 8 N 2.555487 5.214205 7.457861 2.798743 4.385201 9 N 9.343754 12.639345 13.276723 9.055612 10.181529 10 C 7.261230 5.785336 5.975644 4.018129 2.082181 11 C 6.583545 3.947919 5.079806 3.768531 1.345082 12 C 4.072292 2.987616 5.803451 2.416283 1.449927 13 C 4.022104 2.862901 4.883056 1.405568 2.479443 14 C 2.842706 2.978259 5.882705 2.440696 3.840189 15 C 3.723391 3.830982 5.624213 2.928523 5.027620 16 C 1.734033 4.174021 7.184708 2.957542 4.272608 17 C 1.716917 6.253466 9.556132 5.014133 5.940011 18 C 2.539502 6.282676 8.831309 4.117094 5.356478 19 C 8.188612 11.525871 12.373240 8.026619 9.186692 20 C 3.984471 7.575604 9.554486 4.799630 6.069632 21 C 4.696572 8.646011 10.900382 6.117828 7.060207 22 C 6.071606 9.877918 11.714466 7.006399 7.971045 23 C 6.755281 10.156896 11.315935 6.806646 8.012557 24 C 6.293543 9.271043 10.028352 5.655532 7.157020 25 C 4.977579 7.949298 9.074460 4.518052 6.133275 26 C 5.240980 2.369174 3.620518 2.355909 2.961307 27 C 6.417435 3.620925 2.346378 2.650795 3.586508 28 C 7.575826 4.072120 1.344008 4.036457 4.583978 29 C 7.802186 3.615401 2.349705 4.947211 5.053255 30 C 6.869427 2.344324 3.607780 4.795260 4.628396 31 C 5.549537 1.353413 4.062899 3.679247 3.617658 32 H 8.066959 6.859441 6.597254 4.739743 3.123491 33 H 6.730748 3.327912 4.891082 4.257241 2.134193 34 H 4.164144 4.768046 5.749233 0.974567 3.211321 35 H 2.834645 2.249583 6.202397 3.358530 4.122316 36 H 2.452739 7.156650 10.634059 6.077822 6.865304 37 H 4.417630 8.637842 11.406667 6.613501 7.306689 38 H 6.770946 10.732657 12.756610 8.026904 8.819886 39 H 7.120634 9.728791 9.891875 5.845330 7.487012 40 H 4.918630 7.345911 8.076854 3.669586 5.634416 41 H 6.582326 4.511639 2.585812 2.263551 3.718128 42 H 8.834645 4.505934 2.589360 5.990215 6.015615 43 H 7.292496 2.556684 4.508712 5.761354 5.358218 44 H 4.094096 2.295701 6.139560 3.359635 2.079053 45 H 3.531456 3.836881 6.740416 2.705418 2.048342 46 H 4.207444 4.672276 5.544074 2.582969 5.136757 47 H 3.481161 4.401047 6.593434 3.918879 5.940892 48 H 4.619381 3.527805 4.881477 3.307976 5.218764 6 7 8 9 10 6 N 0.000000 7 N 2.258935 0.000000 8 N 4.482048 6.443323 0.000000 9 N 9.226521 11.342625 7.628481 0.000000 10 C 1.319579 1.359507 5.770100 10.036095 0.000000 11 C 2.201611 1.320762 5.661917 11.376756 2.088953 12 C 2.435771 3.602661 3.348428 10.005622 3.475213 13 C 3.281135 4.363910 2.969605 10.015933 4.256213 14 C 4.615673 5.856872 2.477355 10.048673 5.712441 15 C 5.708991 6.853453 3.164255 10.350470 6.722959 16 C 4.749012 6.427875 1.301753 8.885606 6.008132 17 C 6.099355 8.074771 2.308079 7.753206 7.416416 18 C 5.304606 7.403415 1.381215 6.859984 6.612607 19 C 8.300269 10.467709 6.487942 1.157946 9.191589 20 C 5.693766 7.918906 2.466474 5.385840 6.928454 21 C 6.611547 8.855774 3.731813 4.830907 7.810690 22 C 7.333146 9.587374 4.877086 3.508290 8.431406 23 C 7.243523 9.466309 5.082412 2.596087 8.249585 24 C 6.415750 8.594989 4.250707 3.508463 7.416908 25 C 5.584921 7.778766 2.869287 4.832009 6.711688 26 C 3.966884 4.255799 4.433905 11.371252 4.564696 27 C 4.309437 4.309974 5.216094 11.583671 4.638588 28 C 5.373032 4.838853 6.564551 12.912230 5.451623 29 C 6.065398 5.296599 7.223296 13.976310 6.130114 30 C 5.827467 5.248696 6.683726 13.808621 6.073684 31 C 4.845499 4.745992 5.348099 12.568438 5.338817 32 H 2.099663 2.152073 6.403148 9.773974 1.080750 33 H 3.229926 2.150879 6.134301 12.304509 3.150092 34 H 3.217479 4.979443 1.976960 8.180733 4.341012 35 H 5.108580 6.100742 3.321215 10.943522 6.142665 36 H 6.975742 8.973597 3.350934 7.706434 8.281805 37 H 6.982030 9.175328 4.069056 5.637124 8.205663 38 H 8.167491 10.404938 5.836394 3.487778 9.238053 39 H 6.667044 8.741442 4.893225 3.488136 7.547576 40 H 5.161464 7.248450 2.520735 5.647754 6.258753 41 H 4.109475 4.393269 4.984458 10.807241 4.448880 42 H 7.001826 6.003197 8.298367 14.986509 6.937792 43 H 6.624270 5.926023 7.431447 14.701273 6.846812 44 H 3.264479 3.970730 4.034916 10.905892 4.128855 45 H 2.522234 4.196796 2.734136 9.136908 3.756750 46 H 5.583954 6.872684 2.968172 9.612612 6.585678 47 H 6.624211 7.853829 3.464368 10.531197 7.700271 48 H 6.029485 6.830863 4.169273 11.308462 6.893014 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340075 1.550129 0.000000 14 C 4.754894 2.547282 1.559951 0.000000 15 C 5.827482 3.914018 2.551088 1.534592 0.000000 16 C 5.435247 2.956885 2.518748 1.506673 2.483356 17 C 7.216407 4.762561 4.810469 3.914175 4.677882 18 C 6.681673 4.355874 4.268418 3.669689 4.344140 19 C 10.416525 8.933451 8.936484 8.922325 9.254581 20 C 7.409471 5.334368 5.286918 4.936467 5.475249 21 C 8.398683 6.367441 6.524057 6.143311 6.765030 22 C 9.285845 7.447311 7.593870 7.342762 7.879360 23 C 9.287129 7.636930 7.628039 7.536795 7.918112 24 C 8.404493 6.804671 6.607428 6.599830 6.859205 25 C 7.419811 5.607521 5.350465 5.236931 5.548578 26 C 3.205184 2.506617 1.523977 2.531177 3.006356 27 C 3.594070 3.568980 2.537009 3.623709 3.675210 28 C 4.222032 4.698986 3.806990 4.768801 4.683464 29 C 4.521140 5.054612 4.348158 5.121303 5.137054 30 C 4.213008 4.367993 3.843131 4.414481 4.679505 31 C 3.557301 3.090508 2.553812 3.112284 3.643272 32 H 3.132580 4.461152 5.181542 6.619171 7.568814 33 H 1.081515 2.856640 3.538453 4.810250 5.840300 34 H 4.351806 2.646184 1.931004 2.508576 3.070579 35 H 4.876039 2.762127 2.165293 1.092967 2.159861 36 H 8.138754 5.719057 5.868409 4.950106 5.679090 37 H 8.633936 6.514798 6.807204 6.304221 7.042338 38 H 10.124738 8.307036 8.553990 8.274182 8.860403 39 H 8.659554 7.269092 6.956522 7.080030 7.201851 40 H 6.866497 5.127030 4.638533 4.612630 4.771478 41 H 3.908514 3.821085 2.739791 3.875010 3.818861 42 H 5.344774 6.099646 5.431097 6.173068 6.106084 43 H 4.865552 5.044484 4.688205 5.085156 5.396692 44 H 2.735425 1.091195 2.189012 2.810150 4.234036 45 H 3.311897 1.091434 2.178566 2.765692 4.189237 46 H 6.002367 4.198432 2.770035 2.164948 1.092005 47 H 6.785674 4.710260 3.502133 2.169576 1.092006 48 H 5.788173 4.239754 2.812239 2.173170 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608749 5.702043 0.000000 20 C 3.595729 2.535412 1.474233 4.227894 0.000000 21 C 4.715937 3.024193 2.501917 3.721187 1.401068 22 C 5.973097 4.402234 3.774156 2.455041 2.421090 23 C 6.315410 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454940 2.421185 25 C 4.155740 3.758948 2.487257 3.722056 1.400474 26 C 3.861008 6.236272 5.758573 10.318886 6.777131 27 C 4.886596 7.252291 6.584915 10.595238 7.417059 28 C 6.136645 8.537558 7.934977 11.942412 8.798401 29 C 6.574812 8.974383 8.560387 12.966967 9.573346 30 C 5.854588 8.179608 7.946959 12.749719 9.092325 31 C 4.506725 6.814251 6.585726 11.490132 7.752044 32 H 6.804156 8.042664 7.147521 9.022747 7.256849 33 H 5.687878 7.593104 7.199475 11.312808 8.078816 34 H 2.488038 4.243611 3.227807 7.126622 3.828779 35 H 2.120851 4.259245 4.328787 9.803529 5.703653 36 H 3.488676 1.079887 2.209991 6.601589 2.936683 37 H 4.818143 2.734777 2.724679 4.588539 2.160855 38 H 6.861839 5.068294 4.649362 2.673665 3.405600 39 H 6.185304 5.879681 4.636447 2.673586 3.405832 40 H 3.776384 4.027546 2.685851 4.597476 2.150748 41 H 4.924710 7.180036 6.336575 9.862499 6.983311 42 H 7.639931 10.041123 9.638481 13.991982 10.646732 43 H 6.488480 8.720491 8.631210 13.624305 9.850664 44 H 3.342568 5.069313 4.941290 9.816860 6.063069 45 H 2.572021 3.923607 3.506232 8.053224 4.429911 46 H 2.756916 4.791061 4.173857 8.553451 5.068271 47 H 2.695005 4.494694 4.395693 9.426688 5.581026 48 H 3.437686 5.711730 5.399027 10.228941 6.520769 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038042 9.086327 9.047934 7.954673 6.739788 27 C 8.738540 9.656450 9.421626 8.214818 7.122566 28 C 10.120456 11.042316 10.789775 9.564593 8.492852 29 C 10.854581 11.875523 11.751685 10.584776 9.432886 30 C 10.305530 11.423891 11.461368 10.390607 9.153031 31 C 8.942640 10.082177 10.175377 9.153610 7.886708 32 H 8.057337 8.513180 8.222548 7.434593 6.917320 33 H 9.090609 10.065517 10.130548 9.236170 8.169326 34 H 5.154219 6.040917 5.872230 4.756035 3.572872 35 H 6.798306 8.069820 8.394557 7.545688 6.169634 36 H 2.924802 4.245392 5.261254 5.280187 4.283854 37 H 1.084657 2.135811 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084141 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.326012 9.129250 8.760767 7.498892 6.507907 42 H 11.933861 12.945194 12.795214 11.608920 10.477274 43 H 11.013730 12.184150 12.307305 11.285647 10.016044 44 H 7.009806 8.170606 8.489871 7.732939 6.498028 45 H 5.365344 6.456602 6.741926 6.029417 4.846958 46 H 6.425049 7.410702 7.279961 6.124942 4.893572 47 H 6.780328 7.934005 8.075713 7.110630 5.798385 48 H 7.825474 8.926289 8.915621 7.805065 6.523271 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432457 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393322 1.384769 32 H 5.532166 5.462003 6.242862 7.012807 7.067951 33 H 3.045940 3.541886 3.909898 3.885668 3.429406 34 H 3.199681 3.616850 5.002722 5.884063 5.638904 35 H 2.743146 4.022334 4.969870 5.021933 4.066194 36 H 7.287335 8.326290 9.605125 10.008592 9.167350 37 H 8.326620 9.165935 10.529948 11.148012 10.475237 38 H 10.060322 10.675464 12.061581 12.863413 12.365173 39 H 8.191102 8.268982 9.570572 10.685159 10.631295 40 H 5.930196 6.197156 7.547889 8.539833 8.353048 41 H 2.150819 1.082288 2.146899 3.405927 3.873843 42 H 3.907533 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874681 3.380722 2.166416 1.083590 44 H 2.746981 3.991178 4.918364 4.970055 4.035697 45 H 3.457270 4.471157 5.688349 6.113937 5.417755 46 H 3.347297 3.693905 4.799845 5.516134 5.289570 47 H 4.007519 4.730843 5.656447 5.989891 5.435213 48 H 2.667810 3.178177 3.938528 4.280691 3.910534 31 32 33 34 35 31 C 0.000000 32 H 6.374536 0.000000 33 H 2.971443 4.165302 0.000000 34 H 4.434304 4.969827 4.927921 0.000000 35 H 2.796887 7.125158 4.719171 3.514312 0.000000 36 H 7.806066 8.863936 8.517297 5.284347 5.202044 37 H 9.093738 8.522327 9.255463 5.683292 6.805672 38 H 11.009827 9.281911 10.905741 7.065000 8.938914 39 H 9.467010 7.469833 9.522321 5.036729 8.088365 40 H 7.143043 6.522782 7.582564 2.782059 5.628250 41 H 3.371854 5.124218 4.131636 3.185920 4.516425 42 H 3.388285 7.770956 4.647682 6.937099 6.028663 43 H 2.134573 7.861037 3.941261 6.556687 4.534355 44 H 2.800189 5.165191 2.693347 3.631597 2.579421 45 H 4.099314 4.605141 3.798210 2.526665 3.094747 46 H 4.288235 7.320814 6.178286 2.622854 3.062951 47 H 4.441886 8.546477 6.759179 3.892487 2.514695 48 H 3.111378 7.776529 5.647454 3.724604 2.483746 36 37 38 39 40 36 H 0.000000 37 H 2.304476 0.000000 38 H 4.709016 2.464095 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753939 4.298274 4.959765 2.479107 0.000000 41 H 8.256807 8.866069 10.171239 7.448342 5.534982 42 H 11.070805 12.231094 13.937435 11.670275 9.564887 43 H 9.656365 11.097756 13.092233 11.580571 9.260342 44 H 5.955259 7.009408 8.973251 8.261293 6.070296 45 H 4.829249 5.475344 7.278078 6.601062 4.538458 46 H 5.804288 6.860695 8.437875 6.353067 4.009028 47 H 5.388506 6.968584 8.867221 7.527407 5.133025 48 H 6.710711 8.105309 9.917969 8.070520 5.680469 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528765 0.000000 44 H 4.485549 5.967389 4.507333 0.000000 45 H 4.552388 7.169371 6.066999 1.778024 0.000000 46 H 3.522389 6.479085 6.126368 4.755356 4.377986 47 H 4.895797 6.910312 6.019852 4.914842 4.848757 48 H 3.518339 5.183182 4.621499 4.442041 4.752332 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776201 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358657 0.0722460 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868319922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000051 -0.000021 0.000019 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2247 204. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000101 -0.000002913 -0.000001188 2 9 -0.000000999 -0.000001418 -0.000000112 3 9 0.000000862 0.000002829 0.000001097 4 8 -0.000000191 0.000001154 0.000000058 5 7 -0.000001933 0.000000546 0.000001307 6 7 -0.000002168 0.000001263 0.000001145 7 7 -0.000003028 0.000002417 0.000001068 8 7 0.000000801 -0.000000992 -0.000000506 9 7 0.000001655 0.000001066 0.000000483 10 6 -0.000003053 0.000001896 0.000001971 11 6 -0.000001889 0.000001461 0.000000645 12 6 -0.000001540 0.000000567 0.000000431 13 6 0.000000953 -0.000000872 -0.000000190 14 6 -0.000000096 -0.000001377 -0.000000754 15 6 0.000002079 -0.000000868 -0.000001234 16 6 0.000000596 -0.000000946 -0.000000996 17 6 0.000000539 -0.000002499 -0.000001177 18 6 0.000000323 -0.000001617 -0.000000453 19 6 0.000000594 0.000001034 -0.000000499 20 6 0.000000597 -0.000000881 -0.000000692 21 6 0.000000205 -0.000001250 -0.000000520 22 6 0.000000567 -0.000001024 -0.000000154 23 6 0.000000956 0.000000301 -0.000000060 24 6 0.000001732 0.000000584 -0.000000014 25 6 0.000001036 0.000000198 -0.000000247 26 6 -0.000000350 0.000000375 0.000000356 27 6 0.000000057 0.000001740 0.000000610 28 6 0.000001114 0.000001760 0.000000024 29 6 -0.000000252 0.000000947 0.000000840 30 6 -0.000000659 0.000000167 0.000000128 31 6 0.000000017 -0.000000512 -0.000000015 32 1 -0.000002828 0.000002861 0.000001950 33 1 -0.000002721 0.000000666 0.000001214 34 1 0.000000431 0.000000516 0.000000123 35 1 0.000000218 -0.000001696 -0.000000805 36 1 -0.000000056 -0.000003202 -0.000001350 37 1 -0.000000247 -0.000002259 -0.000000877 38 1 0.000000074 -0.000001203 -0.000000625 39 1 0.000001734 0.000001572 0.000000156 40 1 0.000001491 0.000000557 -0.000000138 41 1 0.000000924 0.000001930 0.000000555 42 1 0.000000141 0.000001479 0.000000448 43 1 -0.000000725 -0.000000507 -0.000000006 44 1 -0.000001735 -0.000000932 0.000000359 45 1 -0.000001467 -0.000000652 0.000000061 46 1 0.000002229 -0.000000259 -0.000000602 47 1 0.000002269 -0.000001524 -0.000001216 48 1 0.000001840 -0.000000487 -0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003202 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000732 RMS 0.000000153 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 55 DE= 3.41D-11 DEPred=-2.58D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00130 0.00273 0.00306 0.00382 0.00608 Eigenvalues --- 0.00724 0.00977 0.01090 0.01446 0.01645 Eigenvalues --- 0.01746 0.01814 0.01915 0.02074 0.02102 Eigenvalues --- 0.02149 0.02157 0.02181 0.02198 0.02203 Eigenvalues --- 0.02210 0.02212 0.02226 0.02234 0.02248 Eigenvalues --- 0.02260 0.02268 0.02286 0.02293 0.02398 Eigenvalues --- 0.02494 0.02738 0.02832 0.03648 0.04530 Eigenvalues --- 0.04867 0.04946 0.05155 0.05503 0.05570 Eigenvalues --- 0.05663 0.05934 0.06756 0.07026 0.07452 Eigenvalues --- 0.07762 0.08494 0.08719 0.09443 0.12778 Eigenvalues --- 0.14856 0.15595 0.15812 0.15923 0.15984 Eigenvalues --- 0.15992 0.15994 0.16001 0.16002 0.16011 Eigenvalues --- 0.16013 0.16061 0.16417 0.17799 0.18058 Eigenvalues --- 0.19065 0.20039 0.21009 0.22017 0.22244 Eigenvalues --- 0.22724 0.22979 0.23102 0.23585 0.24058 Eigenvalues --- 0.24188 0.24656 0.24818 0.24885 0.24976 Eigenvalues --- 0.25181 0.25270 0.25898 0.26332 0.26666 Eigenvalues --- 0.27898 0.29296 0.30322 0.30666 0.30992 Eigenvalues --- 0.33303 0.33581 0.34454 0.34530 0.34620 Eigenvalues --- 0.34658 0.34716 0.34971 0.35394 0.35491 Eigenvalues --- 0.35498 0.35541 0.35555 0.35589 0.35635 Eigenvalues --- 0.35762 0.35938 0.36195 0.36243 0.37765 Eigenvalues --- 0.38968 0.39481 0.40145 0.42017 0.42539 Eigenvalues --- 0.43208 0.43919 0.45789 0.45867 0.46428 Eigenvalues --- 0.46764 0.46957 0.47210 0.47377 0.47577 Eigenvalues --- 0.48086 0.49427 0.50048 0.51150 0.52516 Eigenvalues --- 0.53326 0.53734 0.54128 0.56171 0.60127 Eigenvalues --- 0.65130 0.68416 1.29929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-2.63281787D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41115 0.58885 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 -0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 0.00000 1.92651 A13 2.14318 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 -0.00000 0.00000 0.00000 1.91243 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 -0.00000 0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93818 0.00000 -0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 -0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 -0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 0.00000 2.13724 A41 2.15781 0.00000 -0.00000 0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 -0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 -0.00000 0.00000 -0.00000 2.09080 A50 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 -0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 0.00000 2.07959 A54 2.08632 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.441868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962975 7.948288 6.665637 2 9 0 -2.010523 10.803502 2.889475 3 9 0 2.351575 9.527644 -0.056476 4 8 0 1.107002 8.410723 4.443499 5 7 0 1.133767 11.171683 5.057072 6 7 0 2.183357 10.902681 5.859227 7 7 0 2.699768 12.557995 4.411454 8 7 0 -0.483234 7.355964 6.490840 9 7 0 3.712850 4.223801 12.038468 10 6 0 3.095161 11.758126 5.437190 11 6 0 1.460185 12.154671 4.198915 12 6 0 -0.086811 10.393293 5.138231 13 6 0 -0.044897 9.172973 4.183261 14 6 0 -1.330334 8.308391 4.366554 15 6 0 -1.303947 7.079812 3.447385 16 6 0 -1.463457 7.861270 5.799182 17 6 0 -2.194625 7.256392 8.036303 18 6 0 -0.876045 7.013173 7.769882 19 6 0 2.938086 4.697230 11.319826 20 6 0 0.107403 6.424093 8.696800 21 6 0 -0.143059 6.371270 10.074288 22 6 0 0.779551 5.802817 10.938209 23 6 0 1.975705 5.284904 10.427241 24 6 0 2.242346 5.339691 9.054894 25 6 0 1.310083 5.907236 8.199059 26 6 0 0.061690 9.664239 2.744581 27 6 0 1.175932 9.352363 1.966549 28 6 0 1.266814 9.841260 0.672423 29 6 0 0.287967 10.639862 0.103566 30 6 0 -0.828558 10.957010 0.870749 31 6 0 -0.919290 10.467359 2.162876 32 1 0 4.076026 11.811288 5.887856 33 1 0 0.771418 12.538899 3.458886 34 1 0 0.972240 7.973958 5.304230 35 1 0 -2.195430 8.928860 4.119159 36 1 0 -2.751108 7.052102 8.938936 37 1 0 -1.057163 6.791631 10.479494 38 1 0 0.584288 5.765066 12.003820 39 1 0 3.171276 4.936980 8.667242 40 1 0 1.505700 5.947119 7.133798 41 1 0 1.965936 8.735288 2.374548 42 1 0 0.401511 11.001137 -0.911378 43 1 0 -1.627576 11.577916 0.483175 44 1 0 -0.935360 11.038203 4.904218 45 1 0 -0.170918 10.053442 6.171989 46 1 0 -0.416216 6.479061 3.655965 47 1 0 -2.191990 6.465912 3.611653 48 1 0 -1.283479 7.386427 2.399209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828956 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660091 4.226031 4.800651 0.000000 5 N 5.455368 3.836742 5.507657 2.828442 0.000000 6 N 5.988611 5.139834 6.075736 3.061483 1.348130 7 N 7.641819 5.251810 5.409867 4.442724 2.188846 8 N 2.555487 5.214208 7.457860 2.798745 4.385213 9 N 9.343754 12.639364 13.276727 9.055623 10.181582 10 C 7.261195 5.785341 5.975645 4.018122 2.082180 11 C 6.583519 3.947924 5.079783 3.768515 1.345083 12 C 4.072265 2.987615 5.803452 2.416283 1.449926 13 C 4.022092 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840188 15 C 3.723408 3.830976 5.624213 2.928522 5.027618 16 C 1.734033 4.174016 7.184706 2.957538 4.272602 17 C 1.716917 6.253457 9.556128 5.014126 5.939992 18 C 2.539502 6.282676 8.831307 4.117092 5.356481 19 C 8.188612 11.525889 12.373242 8.026629 9.186740 20 C 3.984472 7.575610 9.554485 4.799632 6.069650 21 C 4.696574 8.646019 10.900379 6.117826 7.060220 22 C 6.071607 9.877929 11.714465 7.006401 7.971070 23 C 6.755281 10.156911 11.315937 6.806655 8.012598 24 C 6.293543 9.271058 10.028356 5.655546 7.157070 25 C 4.977579 7.949309 9.074464 4.518065 6.133316 26 C 5.240970 2.369173 3.620518 2.355908 2.961308 27 C 6.417430 3.620924 2.346378 2.650796 3.586507 28 C 7.575822 4.072120 1.344007 4.036458 4.583980 29 C 7.802178 3.615401 2.349706 4.947211 5.053260 30 C 6.869416 2.344325 3.607781 4.795260 4.628402 31 C 5.549525 1.353413 4.062899 3.679246 3.617662 32 H 8.066923 6.859446 6.597260 4.739737 3.123490 33 H 6.730724 3.327916 4.891045 4.257219 2.134192 34 H 4.164133 4.768043 5.749232 0.974567 3.211327 35 H 2.834643 2.249577 6.202396 3.358529 4.122315 36 H 2.452738 7.156637 10.634055 6.077813 6.865280 37 H 4.417633 8.637847 11.406661 6.613494 7.306688 38 H 6.770947 10.732669 12.756607 8.026904 8.819906 39 H 7.120634 9.728808 9.891883 5.845350 7.487074 40 H 4.918629 7.345921 8.076862 3.669607 5.634465 41 H 6.582323 4.511638 2.585811 2.263553 3.718126 42 H 8.834637 4.505935 2.589361 5.990215 6.015620 43 H 7.292484 2.556686 4.508712 5.761354 5.358225 44 H 4.094068 2.295703 6.139562 3.359636 2.079054 45 H 3.531423 3.836879 6.740416 2.705417 2.048341 46 H 4.207462 4.672271 5.544073 2.582968 5.136755 47 H 3.481189 4.401041 6.593433 3.918878 5.940890 48 H 4.619395 3.527797 4.881477 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482058 6.443329 0.000000 9 N 9.226581 11.342683 7.628482 0.000000 10 C 1.319579 1.359508 5.770106 10.036157 0.000000 11 C 2.201611 1.320761 5.661925 11.376809 2.088952 12 C 2.435769 3.602661 3.348444 10.005665 3.475211 13 C 3.281138 4.363901 2.969610 10.015949 4.256209 14 C 4.615673 5.856865 2.477355 10.048674 5.712437 15 C 5.708993 6.853441 3.164245 10.350447 6.722953 16 C 4.749004 6.427866 1.301753 8.885607 6.008121 17 C 6.099328 8.074751 2.308079 7.753205 7.416389 18 C 5.304603 7.403414 1.381215 6.859984 6.612602 19 C 8.300324 10.467761 6.487943 1.157946 9.191644 20 C 5.693783 7.918921 2.466475 5.385840 6.928468 21 C 6.611553 8.855785 3.731815 4.830907 7.810695 22 C 7.333167 9.587398 4.877088 3.508290 8.431427 23 C 7.243568 9.466351 5.082413 2.596087 8.249629 24 C 6.415810 8.595038 4.250707 3.508462 7.416965 25 C 5.584970 7.778802 2.869287 4.832009 6.711731 26 C 3.966892 4.255790 4.433908 11.371265 4.564696 27 C 4.309447 4.309955 5.216095 11.583680 4.638587 28 C 5.373044 4.838839 6.564552 12.912239 5.451627 29 C 6.065411 5.296595 7.223296 13.976321 6.130123 30 C 5.827478 5.248698 6.683727 13.808636 6.073693 31 C 4.845506 4.745992 5.348102 12.568454 5.338823 32 H 2.099663 2.152073 6.403152 9.774041 1.080750 33 H 3.229925 2.150880 6.134307 12.304556 3.150092 34 H 3.217490 4.979438 1.976959 8.180744 4.341013 35 H 5.108579 6.100739 3.321218 10.943528 6.142662 36 H 6.975709 8.973573 3.350934 7.706434 8.281772 37 H 6.982017 9.175325 4.069058 5.637124 8.205650 38 H 8.167505 10.404959 5.836396 3.487778 9.238067 39 H 6.667122 8.741505 4.893225 3.488136 7.547652 40 H 5.161526 7.248492 2.520734 5.647754 6.258807 41 H 4.109483 4.393243 4.984459 10.807247 4.448874 42 H 7.001840 6.003194 8.298367 14.986519 6.937803 43 H 6.624280 5.926031 7.431449 14.701291 6.846824 44 H 3.264476 3.970736 4.034931 10.905936 4.128856 45 H 2.522228 4.196797 2.734154 9.136954 3.756747 46 H 5.583956 6.872668 2.968159 9.612582 6.585671 47 H 6.624211 7.853818 3.464354 10.531163 7.700265 48 H 6.029488 6.830850 4.169264 11.308440 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956882 2.518746 1.506673 2.483358 17 C 7.216392 4.762547 4.810462 3.914174 4.677889 18 C 6.681675 4.355880 4.268419 3.669689 4.344137 19 C 10.416573 8.933491 8.936499 8.922325 9.254559 20 C 7.409489 5.334388 5.286925 4.936467 5.475239 21 C 8.398698 6.367456 6.524061 6.143313 6.765023 22 C 9.285871 7.447335 7.593879 7.342763 7.879348 23 C 9.287168 7.636965 7.628053 7.536796 7.918093 24 C 8.404538 6.804713 6.607445 6.599830 6.859181 25 C 7.419846 5.607556 5.350480 5.236930 5.548557 26 C 3.205172 2.506618 1.523976 2.531176 3.006354 27 C 3.594049 3.568980 2.537009 3.623709 3.675210 28 C 4.222015 4.698987 3.806990 4.768801 4.683463 29 C 4.521131 5.054612 4.348157 5.121300 5.137049 30 C 4.213007 4.367994 3.843130 4.414477 4.679499 31 C 3.557299 3.090508 2.553811 3.112281 3.643267 32 H 3.132580 4.461150 5.181539 6.619167 7.568809 33 H 1.081515 2.856638 3.538438 4.810241 5.840283 34 H 4.351801 2.646191 1.931004 2.508571 3.070570 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138735 5.719038 5.868400 4.950106 5.679100 37 H 8.633940 6.514802 6.807204 6.304223 7.042337 38 H 10.124761 8.307056 8.553996 8.274184 8.860393 39 H 8.659609 7.269140 6.956543 7.080030 7.201823 40 H 6.866536 5.127070 4.638551 4.612628 4.771452 41 H 3.908488 3.821085 2.739791 3.875012 3.818863 42 H 5.344766 6.099648 5.431097 6.173065 6.106078 43 H 4.865557 5.044485 4.688205 5.085152 5.396685 44 H 2.735433 1.091195 2.189015 2.810153 4.234037 45 H 3.311900 1.091434 2.178565 2.765691 4.189236 46 H 6.002352 4.198433 2.770033 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487257 3.722056 1.400473 26 C 3.861005 6.236265 5.758572 10.318898 6.777135 27 C 4.886595 7.252286 6.584915 10.595246 7.417062 28 C 6.136644 8.537554 7.934977 11.942419 8.798403 29 C 6.574808 8.974377 8.560386 12.966977 9.573348 30 C 5.854584 8.179601 7.946959 12.749732 9.092329 31 C 4.506721 6.814244 6.585726 11.490146 7.752049 32 H 6.804144 8.042634 7.147513 9.022806 7.256860 33 H 5.687870 7.593091 7.199477 11.312851 8.078832 34 H 2.488031 4.243602 3.227803 7.126632 3.828780 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818145 2.734778 2.724680 4.588539 2.160855 38 H 6.861841 5.068294 4.649363 2.673666 3.405601 39 H 6.185304 5.879681 4.636447 2.673585 3.405832 40 H 3.776383 4.027545 2.685850 4.597476 2.150748 41 H 4.924709 7.180033 6.336574 9.862504 6.983312 42 H 7.639927 10.041117 9.638480 13.991991 10.646733 43 H 6.488476 8.720484 8.631210 13.624321 9.850670 44 H 3.342566 5.069299 4.941297 9.816901 6.063089 45 H 2.572015 3.923588 3.506238 8.053269 4.429934 46 H 2.756918 4.791069 4.173852 8.553422 5.068256 47 H 2.695008 4.494706 4.395688 9.426655 5.581010 48 H 3.437686 5.711736 5.399024 10.228920 6.520759 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086333 9.047944 7.954686 6.739798 27 C 8.738540 9.656453 9.421632 8.214828 7.122574 28 C 10.120456 11.042319 10.789781 9.564601 8.492859 29 C 10.854582 11.875527 11.751693 10.584785 9.432893 30 C 10.305535 11.423900 11.461379 10.390619 9.153039 31 C 8.942645 10.082186 10.175389 9.153623 7.886718 32 H 8.057337 8.513198 8.222593 7.434654 6.917364 33 H 9.090625 10.065542 10.130583 9.236207 8.169354 34 H 5.154217 6.040919 5.872239 4.756050 3.572885 35 H 6.798312 8.069827 8.394562 7.545692 6.169636 36 H 2.924803 4.245393 5.261254 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326010 9.129249 8.760771 7.498900 6.507914 42 H 11.933863 12.945199 12.795221 11.608928 10.477279 43 H 11.013737 12.184161 12.307318 11.285659 10.016053 44 H 7.009823 8.170632 8.489907 7.732978 6.498062 45 H 5.365361 6.456629 6.741966 6.029463 4.846999 46 H 6.425037 7.410685 7.279936 6.124912 4.893546 47 H 6.780318 7.933988 8.075685 7.110596 5.798355 48 H 7.825467 8.926278 8.915603 7.805044 6.523253 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532168 5.462005 6.242869 7.012820 7.067963 33 H 3.045918 3.541852 3.909866 3.885646 3.429395 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287327 8.326285 9.605121 10.008585 9.167342 37 H 8.326620 9.165931 10.529945 11.148011 10.475239 38 H 10.060327 10.675465 12.061582 12.863417 12.365181 39 H 8.191118 8.268995 9.570583 10.685171 10.631309 40 H 5.930209 6.197168 7.547898 8.539840 8.353057 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970057 4.035700 45 H 3.457270 4.471157 5.688349 6.113937 5.417755 46 H 3.347294 3.693904 4.799844 5.516129 5.289564 47 H 4.007517 4.730842 5.656446 5.989885 5.435207 48 H 2.667806 3.178176 3.938526 4.280684 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374543 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969830 4.927912 0.000000 35 H 2.796883 7.125155 4.719166 3.514308 0.000000 36 H 7.806057 8.863899 8.517281 5.284338 5.202043 37 H 9.093741 8.522308 9.255471 5.683286 6.805679 38 H 11.009836 9.281921 10.905766 7.065000 8.938921 39 H 9.467026 7.469917 9.522366 5.036749 8.088368 40 H 7.143053 6.522839 7.582593 2.782081 5.628250 41 H 3.371854 5.124216 4.131600 3.185921 4.516426 42 H 3.388285 7.770971 4.647661 6.937098 6.028659 43 H 2.134573 7.861051 3.941259 6.556686 4.534350 44 H 2.800192 5.165191 2.693356 3.631604 2.579422 45 H 4.099314 4.605136 3.798213 2.526672 3.094745 46 H 4.288230 7.320808 6.178265 2.622844 3.062951 47 H 4.441880 8.546471 6.759164 3.892476 2.514695 48 H 3.111371 7.776525 5.647432 3.724595 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304477 0.000000 38 H 4.709017 2.464096 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753939 4.298274 4.959765 2.479107 0.000000 41 H 8.256804 8.866064 10.171237 7.448355 5.534995 42 H 11.070798 12.231093 13.937439 11.670285 9.564894 43 H 9.656356 11.097761 13.092243 11.580585 9.260350 44 H 5.955240 7.009416 8.973274 8.261339 6.070333 45 H 4.829226 5.475349 7.278101 6.601115 4.538504 46 H 5.804299 6.860690 8.437860 6.353031 4.008996 47 H 5.388522 6.968584 8.867207 7.527365 5.132987 48 H 6.710718 8.105308 9.917960 8.070494 5.680446 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967391 4.507336 0.000000 45 H 4.552387 7.169372 6.066999 1.778024 0.000000 46 H 3.522391 6.479080 6.126362 4.755358 4.377985 47 H 4.895799 6.910306 6.019845 4.914844 4.848755 48 H 3.518342 5.183175 4.621490 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868852653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000030 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1983 115. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2350 1317. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 -0.000002942 -0.000001211 2 9 -0.000000978 -0.000001312 -0.000000255 3 9 0.000000942 0.000002817 0.000000903 4 8 0.000000414 0.000000845 0.000000198 5 7 -0.000002025 0.000000736 0.000000866 6 7 -0.000002028 0.000001261 0.000000942 7 7 -0.000002932 0.000002179 0.000001753 8 7 0.000000619 -0.000000790 -0.000000527 9 7 0.000001347 0.000001287 0.000000210 10 6 -0.000002533 0.000002257 0.000001579 11 6 -0.000002456 0.000001159 0.000001220 12 6 -0.000001316 -0.000000226 0.000000299 13 6 -0.000000134 -0.000000006 0.000000099 14 6 0.000000518 -0.000001102 -0.000000568 15 6 0.000001807 -0.000000868 -0.000000826 16 6 0.000000451 -0.000001568 -0.000000675 17 6 0.000000114 -0.000002611 -0.000001090 18 6 0.000000474 -0.000001448 -0.000000849 19 6 0.000000873 0.000000936 -0.000000227 20 6 0.000000597 -0.000000898 -0.000000527 21 6 0.000000197 -0.000001413 -0.000000554 22 6 0.000000543 -0.000000920 -0.000000501 23 6 0.000001108 0.000000165 -0.000000105 24 6 0.000001360 0.000000754 0.000000129 25 6 0.000001276 0.000000146 -0.000000259 26 6 0.000000002 0.000000351 0.000000208 27 6 0.000000567 0.000001393 0.000000340 28 6 0.000000496 0.000001802 0.000000561 29 6 0.000000077 0.000001120 0.000000495 30 6 -0.000000375 0.000000081 0.000000096 31 6 -0.000000606 -0.000000202 -0.000000026 32 1 -0.000002766 0.000002888 0.000001929 33 1 -0.000002590 0.000000817 0.000001029 34 1 0.000000493 0.000000524 0.000000130 35 1 0.000000110 -0.000001733 -0.000000753 36 1 0.000000031 -0.000003255 -0.000001323 37 1 -0.000000278 -0.000002224 -0.000000840 38 1 0.000000048 -0.000001229 -0.000000542 39 1 0.000001800 0.000001617 0.000000136 40 1 0.000001509 0.000000591 -0.000000198 41 1 0.000000821 0.000001957 0.000000590 42 1 0.000000100 0.000001448 0.000000585 43 1 -0.000000808 -0.000000468 0.000000046 44 1 -0.000001832 -0.000000899 0.000000113 45 1 -0.000001475 -0.000000573 0.000000165 46 1 0.000002233 -0.000000216 -0.000000691 47 1 0.000002249 -0.000001617 -0.000001275 48 1 0.000001914 -0.000000614 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000001230 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 0.000000072 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 56 DE= -3.96D-11 DEPred=-4.44D-11 R= 8.91D-01 Trust test= 8.91D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00053 0.00262 0.00314 0.00459 0.00567 Eigenvalues --- 0.00723 0.00972 0.01097 0.01395 0.01650 Eigenvalues --- 0.01702 0.01805 0.01912 0.02076 0.02101 Eigenvalues --- 0.02149 0.02157 0.02181 0.02196 0.02202 Eigenvalues --- 0.02211 0.02213 0.02226 0.02234 0.02245 Eigenvalues --- 0.02261 0.02268 0.02291 0.02318 0.02388 Eigenvalues --- 0.02495 0.02654 0.02822 0.03649 0.04530 Eigenvalues --- 0.04793 0.05021 0.05153 0.05504 0.05576 Eigenvalues --- 0.05666 0.05934 0.06746 0.06957 0.07741 Eigenvalues --- 0.07830 0.08505 0.08752 0.09457 0.12844 Eigenvalues --- 0.14803 0.15636 0.15794 0.15927 0.15987 Eigenvalues --- 0.15991 0.15996 0.16001 0.16003 0.16011 Eigenvalues --- 0.16024 0.16104 0.16384 0.17859 0.18179 Eigenvalues --- 0.19120 0.20230 0.21314 0.22015 0.22276 Eigenvalues --- 0.22878 0.23073 0.23217 0.23637 0.24225 Eigenvalues --- 0.24284 0.24609 0.24823 0.24931 0.25031 Eigenvalues --- 0.25191 0.25198 0.25916 0.26435 0.26755 Eigenvalues --- 0.28133 0.29315 0.30420 0.30701 0.31198 Eigenvalues --- 0.33293 0.33693 0.34504 0.34545 0.34652 Eigenvalues --- 0.34670 0.34728 0.34998 0.35393 0.35490 Eigenvalues --- 0.35501 0.35550 0.35559 0.35583 0.35642 Eigenvalues --- 0.35765 0.35932 0.36195 0.36353 0.38368 Eigenvalues --- 0.39372 0.39963 0.40045 0.42101 0.42535 Eigenvalues --- 0.43114 0.43678 0.45791 0.45985 0.46442 Eigenvalues --- 0.46613 0.47004 0.47278 0.47512 0.47556 Eigenvalues --- 0.48095 0.49615 0.50227 0.51807 0.53090 Eigenvalues --- 0.53713 0.53731 0.54351 0.56239 0.60169 Eigenvalues --- 0.64944 0.68139 1.30119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.37836657D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56431 0.43569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 0.00000 2.49588 R13 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0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 -0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.990981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962982 7.948268 6.665629 2 9 0 -2.010518 10.803511 2.889484 3 9 0 2.351567 9.527642 -0.056481 4 8 0 1.106999 8.410713 4.443493 5 7 0 1.133775 11.171671 5.057074 6 7 0 2.183369 10.902661 5.859221 7 7 0 2.699775 12.557988 4.411461 8 7 0 -0.483236 7.355963 6.490838 9 7 0 3.712857 4.223834 12.038477 10 6 0 3.095172 11.758109 5.437188 11 6 0 1.460190 12.154667 4.198925 12 6 0 -0.086805 10.393285 5.138234 13 6 0 -0.044897 9.172968 4.183260 14 6 0 -1.330337 8.308391 4.366551 15 6 0 -1.303956 7.079815 3.447378 16 6 0 -1.463460 7.861265 5.799178 17 6 0 -2.194632 7.256374 8.036294 18 6 0 -0.876049 7.013166 7.769878 19 6 0 2.938091 4.697255 11.319833 20 6 0 0.107401 6.424093 8.696799 21 6 0 -0.143065 6.371267 10.074285 22 6 0 0.779548 5.802823 10.938209 23 6 0 1.975708 5.284921 10.427244 24 6 0 2.242352 5.339710 9.054899 25 6 0 1.310087 5.907247 8.199061 26 6 0 0.061690 9.664239 2.744581 27 6 0 1.175928 9.352360 1.966546 28 6 0 1.266809 9.841261 0.672421 29 6 0 0.287965 10.639870 0.103569 30 6 0 -0.828557 10.957021 0.870756 31 6 0 -0.919288 10.467366 2.162882 32 1 0 4.076039 11.811265 5.887849 33 1 0 0.771419 12.538903 3.458903 34 1 0 0.972239 7.973949 5.304225 35 1 0 -2.195431 8.928863 4.119160 36 1 0 -2.751116 7.052077 8.938926 37 1 0 -1.057174 6.791621 10.479489 38 1 0 0.584281 5.765069 12.003820 39 1 0 3.171287 4.937007 8.667250 40 1 0 1.505708 5.947131 7.133800 41 1 0 1.965929 8.735280 2.374540 42 1 0 0.401508 11.001148 -0.911374 43 1 0 -1.627573 11.577933 0.483186 44 1 0 -0.935353 11.038198 4.904226 45 1 0 -0.170909 10.053430 6.171991 46 1 0 -0.416228 6.479058 3.655955 47 1 0 -2.192001 6.465917 3.611645 48 1 0 -1.283488 7.386433 2.399203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828961 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660095 4.226031 4.800651 0.000000 5 N 5.455382 3.836739 5.507658 2.828443 0.000000 6 N 5.988627 5.139830 6.075730 3.061481 1.348130 7 N 7.641832 5.251806 5.409875 4.442730 2.188846 8 N 2.555487 5.214204 7.457861 2.798744 4.385206 9 N 9.343754 12.639353 13.276728 9.055619 10.181557 10 C 7.261211 5.785337 5.975644 4.018124 2.082180 11 C 6.583530 3.947920 5.079792 3.768521 1.345083 12 C 4.072277 2.987614 5.803452 2.416283 1.449926 13 C 4.022097 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978255 5.882704 2.440696 3.840188 15 C 3.723400 3.830978 5.624211 2.928522 5.027618 16 C 1.734033 4.174016 7.184706 2.957539 4.272604 17 C 1.716917 6.253458 9.556129 5.014129 5.940000 18 C 2.539502 6.282673 8.831308 4.117093 5.356479 19 C 8.188612 11.525878 12.373244 8.026625 9.186717 20 C 3.984472 7.575605 9.554486 4.799632 6.069641 21 C 4.696573 8.646013 10.900382 6.117828 7.060213 22 C 6.071607 9.877922 11.714467 7.006401 7.971058 23 C 6.755282 10.156903 11.315938 6.806652 8.012579 24 C 6.293544 9.271050 10.028357 5.655541 7.157047 25 C 4.977580 7.949303 9.074465 4.518061 6.133297 26 C 5.240974 2.369173 3.620518 2.355908 2.961307 27 C 6.417432 3.620924 2.346378 2.650796 3.586507 28 C 7.575823 4.072120 1.344007 4.036458 4.583979 29 C 7.802179 3.615401 2.349706 4.947211 5.053258 30 C 6.869419 2.344325 3.607781 4.795260 4.628399 31 C 5.549528 1.353413 4.062899 3.679246 3.617660 32 H 8.066939 6.859441 6.597256 4.739739 3.123490 33 H 6.730733 3.327912 4.891062 4.257228 2.134192 34 H 4.164138 4.768043 5.749233 0.974567 3.211324 35 H 2.834644 2.249578 6.202395 3.358529 4.122315 36 H 2.452738 7.156639 10.634056 6.077817 6.865290 37 H 4.417632 8.637842 11.406665 6.613498 7.306688 38 H 6.770947 10.732660 12.756610 8.026905 8.819896 39 H 7.120634 9.728800 9.891883 5.845343 7.487046 40 H 4.918630 7.345916 8.076861 3.669599 5.634443 41 H 6.582324 4.511638 2.585811 2.263553 3.718127 42 H 8.834638 4.505935 2.589361 5.990215 6.015618 43 H 7.292487 2.556686 4.508712 5.761354 5.358222 44 H 4.094079 2.295702 6.139563 3.359636 2.079054 45 H 3.531438 3.836879 6.740416 2.705416 2.048342 46 H 4.207454 4.672273 5.544072 2.582968 5.136756 47 H 3.481177 4.401042 6.593431 3.918878 5.940890 48 H 4.619388 3.527799 4.881474 3.307975 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482052 6.443325 0.000000 9 N 9.226552 11.342655 7.628482 0.000000 10 C 1.319579 1.359508 5.770101 10.036127 0.000000 11 C 2.201611 1.320761 5.661920 11.376784 2.088952 12 C 2.435769 3.602661 3.348435 10.005644 3.475211 13 C 3.281135 4.363904 2.969607 10.015942 4.256209 14 C 4.615672 5.856867 2.477356 10.048674 5.712438 15 C 5.708991 6.853444 3.164251 10.350460 6.722954 16 C 4.749006 6.427869 1.301753 8.885607 6.008125 17 C 6.099340 8.074760 2.308079 7.753205 7.416400 18 C 5.304604 7.403414 1.381215 6.859984 6.612603 19 C 8.300298 10.467737 6.487943 1.157946 9.191618 20 C 5.693774 7.918914 2.466475 5.385840 6.928461 21 C 6.611550 8.855779 3.731814 4.830907 7.810692 22 C 7.333157 9.587386 4.877088 3.508290 8.431417 23 C 7.243547 9.466331 5.082413 2.596086 8.249608 24 C 6.415782 8.595015 4.250708 3.508462 7.416938 25 C 5.584947 7.778785 2.869288 4.832008 6.711710 26 C 3.966887 4.255792 4.433906 11.371259 4.564694 27 C 4.309442 4.309962 5.216095 11.583678 4.638586 28 C 5.373038 4.838844 6.564551 12.912237 5.451625 29 C 6.065405 5.296596 7.223295 13.976317 6.130119 30 C 5.827473 5.248696 6.683725 13.808630 6.073688 31 C 4.845501 4.745990 5.348099 12.568446 5.338819 32 H 2.099663 2.152073 6.403148 9.774009 1.080750 33 H 3.229925 2.150880 6.134302 12.304533 3.150092 34 H 3.217485 4.979440 1.976959 8.180740 4.341012 35 H 5.108579 6.100740 3.321217 10.943526 6.142663 36 H 6.975723 8.973584 3.350934 7.706434 8.281786 37 H 6.982023 9.175327 4.069057 5.637124 8.205655 38 H 8.167498 10.404949 5.836395 3.487778 9.238060 39 H 6.667085 8.741476 4.893225 3.488136 7.547616 40 H 5.161497 7.248472 2.520735 5.647753 6.258782 41 H 4.109479 4.393253 4.984459 10.807247 4.448875 42 H 7.001834 6.003195 8.298366 14.986516 6.937798 43 H 6.624275 5.926027 7.431447 14.701282 6.846818 44 H 3.264477 3.970734 4.034922 10.905913 4.128856 45 H 2.522229 4.196797 2.734144 9.136930 3.756747 46 H 5.583954 6.872674 2.968166 9.612599 6.585673 47 H 6.624210 7.853821 3.464363 10.531182 7.700266 48 H 6.029484 6.830852 4.169269 11.308453 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340069 1.550131 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827474 3.914018 2.551087 1.534592 0.000000 16 C 5.435241 2.956883 2.518746 1.506673 2.483358 17 C 7.216398 4.762552 4.810465 3.914174 4.677887 18 C 6.681673 4.355877 4.268418 3.669689 4.344140 19 C 10.416550 8.933471 8.936492 8.922326 9.254571 20 C 7.409480 5.334378 5.286922 4.936468 5.475246 21 C 8.398691 6.367448 6.524059 6.143313 6.765028 22 C 9.285858 7.447323 7.593875 7.342764 7.879356 23 C 9.287149 7.636948 7.628047 7.536797 7.918104 24 C 8.404517 6.804693 6.607438 6.599831 6.859195 25 C 7.419830 5.607540 5.350474 5.236932 5.548569 26 C 3.205175 2.506618 1.523976 2.531176 3.006354 27 C 3.594057 3.568981 2.537009 3.623708 3.675208 28 C 4.222022 4.698987 3.806990 4.768800 4.683461 29 C 4.521134 5.054612 4.348157 5.121300 5.137049 30 C 4.213006 4.367993 3.843130 4.414478 4.679500 31 C 3.557298 3.090507 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181539 6.619168 7.568809 33 H 1.081515 2.856638 3.538444 4.810243 5.840288 34 H 4.351803 2.646188 1.931003 2.508573 3.070573 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138743 5.719046 5.868404 4.950106 5.679096 37 H 8.633938 6.514799 6.807204 6.304222 7.042339 38 H 10.124750 8.307045 8.553993 8.274184 8.860400 39 H 8.659584 7.269118 6.956534 7.080032 7.201839 40 H 6.866518 5.127052 4.638544 4.612631 4.771466 41 H 3.908498 3.821086 2.739791 3.875011 3.818861 42 H 5.344770 6.099648 5.431096 6.173064 6.106078 43 H 4.865554 5.044485 4.688204 5.085153 5.396687 44 H 2.735430 1.091195 2.189015 2.810152 4.234037 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002357 4.198433 2.770034 2.164948 1.092005 47 H 6.785667 4.710259 3.502132 2.169575 1.092006 48 H 5.788162 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024193 2.501918 3.721187 1.401069 22 C 5.973099 4.402234 3.774156 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539946 4.939432 3.765124 2.454939 2.421185 25 C 4.155741 3.758948 2.487257 3.722055 1.400473 26 C 3.861005 6.236267 5.758572 10.318893 6.777133 27 C 4.886595 7.252288 6.584915 10.595244 7.417062 28 C 6.136644 8.537555 7.934977 11.942418 8.798403 29 C 6.574808 8.974378 8.560386 12.966973 9.573347 30 C 5.854584 8.179602 7.946958 12.749726 9.092327 31 C 4.506721 6.814246 6.585725 11.490139 7.752046 32 H 6.804148 8.042647 7.147515 9.022778 7.256853 33 H 5.687871 7.593095 7.199474 11.312830 8.078823 34 H 2.488033 4.243606 3.227804 7.126629 3.828780 35 H 2.120851 4.259245 4.328788 9.803532 5.703656 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818145 2.734777 2.724680 4.588538 2.160855 38 H 6.861841 5.068294 4.649363 2.673665 3.405601 39 H 6.185305 5.879681 4.636447 2.673585 3.405832 40 H 3.776385 4.027546 2.685850 4.597475 2.150748 41 H 4.924709 7.180034 6.336575 9.862505 6.983313 42 H 7.639927 10.041117 9.638480 13.991988 10.646733 43 H 6.488476 8.720485 8.631208 13.624313 9.850666 44 H 3.342565 5.069302 4.941291 9.816880 6.063077 45 H 2.572017 3.923596 3.506233 8.053246 4.429921 46 H 2.756918 4.791066 4.173856 8.553438 5.068265 47 H 2.695008 4.494702 4.395693 9.426673 5.581020 48 H 3.437686 5.711733 5.399026 10.228931 6.520765 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038044 9.086331 9.047940 7.954681 6.739795 27 C 8.738541 9.656453 9.421631 8.214826 7.122573 28 C 10.120457 11.042319 10.789780 9.564600 8.492858 29 C 10.854581 11.875526 11.751690 10.584782 9.432891 30 C 10.305532 11.423895 11.461374 10.390614 9.153036 31 C 8.942642 10.082181 10.175383 9.153618 7.886713 32 H 8.057337 8.513189 8.222572 7.434625 6.917342 33 H 9.090616 10.065529 10.130566 9.236189 8.169340 34 H 5.154219 6.040919 5.872236 4.756044 3.572880 35 H 6.798310 8.069824 8.394561 7.545691 6.169636 36 H 2.924803 4.245393 5.261254 5.280187 4.283854 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326013 9.129252 8.760772 7.498899 6.507913 42 H 11.933862 12.945197 12.795219 11.608927 10.477278 43 H 11.013732 12.184155 12.307312 11.285654 10.016049 44 H 7.009812 8.170617 8.489888 7.732959 6.498045 45 H 5.365351 6.456614 6.741945 6.029440 4.846978 46 H 6.425045 7.410695 7.279951 6.124929 4.893561 47 H 6.780326 7.933999 8.075701 7.110615 5.798372 48 H 7.825472 8.926285 8.915613 7.805057 6.523264 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532165 5.462003 6.242865 7.012814 7.067957 33 H 3.045926 3.541866 3.909880 3.885656 3.429399 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743143 4.022332 4.969867 5.021929 4.066189 36 H 7.287329 8.326287 9.605122 10.008586 9.167343 37 H 8.326620 9.165933 10.529947 11.148010 10.475237 38 H 10.060324 10.675466 12.061583 12.863415 12.365176 39 H 8.191112 8.268992 9.570581 10.685167 10.631304 40 H 5.930204 6.197165 7.547896 8.539838 8.353054 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991181 4.918368 4.970058 4.035700 45 H 3.457269 4.471157 5.688349 6.113937 5.417755 46 H 3.347295 3.693904 4.799843 5.516130 5.289565 47 H 4.007516 4.730841 5.656444 5.989884 5.435207 48 H 2.667806 3.178174 3.938524 4.280683 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374538 0.000000 33 H 2.971436 4.165303 0.000000 34 H 4.434302 4.969828 4.927915 0.000000 35 H 2.796883 7.125155 4.719166 3.514310 0.000000 36 H 7.806059 8.863915 8.517286 5.284342 5.202043 37 H 9.093738 8.522316 9.255465 5.683289 6.805676 38 H 11.009831 9.281916 10.905753 7.065001 8.938918 39 H 9.467020 7.469877 9.522345 5.036741 8.088368 40 H 7.143049 6.522811 7.582579 2.782072 5.628251 41 H 3.371854 5.124215 4.131615 3.185922 4.516424 42 H 3.388285 7.770965 4.647671 6.937098 6.028659 43 H 2.134573 7.861044 3.941258 6.556686 4.534350 44 H 2.800192 5.165191 2.693352 3.631601 2.579422 45 H 4.099314 4.605137 3.798211 2.526667 3.094747 46 H 4.288232 7.320809 6.178273 2.622848 3.062951 47 H 4.441881 8.546472 6.759168 3.892480 2.514694 48 H 3.111372 7.776523 5.647438 3.724598 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304477 0.000000 38 H 4.709017 2.464095 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753939 4.298274 4.959764 2.479107 0.000000 41 H 8.256806 8.866068 10.171240 7.448352 5.534992 42 H 11.070799 12.231093 13.937437 11.670283 9.564893 43 H 9.656358 11.097757 13.092237 11.580580 9.260347 44 H 5.955246 7.009409 8.973260 8.261317 6.070316 45 H 4.829235 5.475345 7.278089 6.601089 4.538481 46 H 5.804294 6.860694 8.437870 6.353051 4.009013 47 H 5.388516 6.968586 8.867217 7.527387 5.133008 48 H 6.710715 8.105310 9.917966 8.070509 5.680459 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967392 4.507336 0.000000 45 H 4.552387 7.169372 6.066999 1.778024 0.000000 46 H 3.522390 6.479080 6.126364 4.755358 4.377985 47 H 4.895796 6.910305 6.019845 4.914843 4.848756 48 H 3.518339 5.183174 4.621491 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358661 0.0722458 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870691586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000014 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3167. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2416 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 2416 2075. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002885 -0.000001191 2 9 -0.000001024 -0.000001303 -0.000000281 3 9 0.000001007 0.000002833 0.000000879 4 8 0.000000359 0.000000850 0.000000289 5 7 -0.000002059 0.000000699 0.000000852 6 7 -0.000002002 0.000001501 0.000001208 7 7 -0.000002933 0.000002091 0.000001613 8 7 0.000000633 -0.000000917 -0.000000609 9 7 0.000001288 0.000001237 0.000000161 10 6 -0.000002551 0.000002156 0.000001630 11 6 -0.000002451 0.000001216 0.000001101 12 6 -0.000001357 -0.000000258 0.000000270 13 6 -0.000000021 -0.000000054 -0.000000052 14 6 0.000000484 -0.000001118 -0.000000579 15 6 0.000001795 -0.000000867 -0.000000857 16 6 0.000000347 -0.000001483 -0.000000779 17 6 0.000000160 -0.000002548 -0.000001073 18 6 0.000000425 -0.000001492 -0.000000637 19 6 0.000001174 0.000000818 0.000000027 20 6 0.000000631 -0.000000879 -0.000000552 21 6 0.000000213 -0.000001356 -0.000000597 22 6 0.000000358 -0.000000828 -0.000000442 23 6 0.000000964 0.000000210 -0.000000142 24 6 0.000001368 0.000000734 -0.000000122 25 6 0.000001207 0.000000166 -0.000000275 26 6 -0.000000014 0.000000414 0.000000109 27 6 0.000000368 0.000001467 0.000000568 28 6 0.000000582 0.000001754 0.000000567 29 6 0.000000028 0.000001160 0.000000416 30 6 -0.000000527 0.000000068 0.000000212 31 6 -0.000000339 -0.000000374 0.000000007 32 1 -0.000002776 0.000002911 0.000001947 33 1 -0.000002552 0.000000778 0.000001028 34 1 0.000000524 0.000000569 0.000000055 35 1 0.000000129 -0.000001768 -0.000000725 36 1 0.000000045 -0.000003233 -0.000001326 37 1 -0.000000250 -0.000002200 -0.000000834 38 1 0.000000066 -0.000001226 -0.000000518 39 1 0.000001830 0.000001554 0.000000133 40 1 0.000001515 0.000000571 -0.000000186 41 1 0.000000847 0.000001995 0.000000573 42 1 0.000000102 0.000001445 0.000000541 43 1 -0.000000827 -0.000000487 0.000000010 44 1 -0.000001817 -0.000000906 0.000000136 45 1 -0.000001475 -0.000000554 0.000000175 46 1 0.000002228 -0.000000207 -0.000000693 47 1 0.000002266 -0.000001614 -0.000001277 48 1 0.000001912 -0.000000637 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003233 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000043 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 57 DE= 7.37D-11 DEPred=-1.99D-11 R=-3.70D+00 Trust test=-3.70D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00076 0.00241 0.00276 0.00354 0.00509 Eigenvalues --- 0.00722 0.00975 0.01103 0.01456 0.01647 Eigenvalues --- 0.01751 0.01811 0.01898 0.02070 0.02102 Eigenvalues --- 0.02148 0.02157 0.02181 0.02198 0.02203 Eigenvalues --- 0.02210 0.02213 0.02226 0.02234 0.02247 Eigenvalues --- 0.02259 0.02268 0.02290 0.02297 0.02379 Eigenvalues --- 0.02495 0.02625 0.02827 0.03659 0.04533 Eigenvalues --- 0.04870 0.04959 0.05160 0.05505 0.05567 Eigenvalues --- 0.05663 0.05932 0.06758 0.06980 0.07451 Eigenvalues --- 0.07785 0.08479 0.08736 0.09442 0.12765 Eigenvalues --- 0.14839 0.15579 0.15837 0.15920 0.15982 Eigenvalues --- 0.15992 0.15995 0.15999 0.16002 0.16011 Eigenvalues --- 0.16014 0.16057 0.16449 0.17931 0.18058 Eigenvalues --- 0.19095 0.20077 0.21127 0.22010 0.22256 Eigenvalues --- 0.22770 0.23017 0.23122 0.23633 0.23995 Eigenvalues --- 0.24393 0.24656 0.24844 0.24886 0.24977 Eigenvalues --- 0.25198 0.25269 0.25861 0.26250 0.27040 Eigenvalues --- 0.27910 0.29350 0.30346 0.30610 0.31030 Eigenvalues --- 0.33315 0.33664 0.34483 0.34525 0.34627 Eigenvalues --- 0.34655 0.34731 0.34967 0.35398 0.35491 Eigenvalues --- 0.35497 0.35542 0.35558 0.35587 0.35635 Eigenvalues --- 0.35763 0.35937 0.36199 0.36258 0.37794 Eigenvalues --- 0.39131 0.39527 0.40108 0.42026 0.42543 Eigenvalues --- 0.43227 0.43940 0.45789 0.45878 0.46381 Eigenvalues --- 0.46675 0.46958 0.47258 0.47355 0.47621 Eigenvalues --- 0.48089 0.49528 0.50080 0.51166 0.52589 Eigenvalues --- 0.53349 0.53791 0.54190 0.56120 0.60127 Eigenvalues --- 0.65065 0.68763 1.29889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.89582884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64154 0.35846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 -0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 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0.00000 0.00000 -0.00019 D98 -3.13383 0.00000 0.00000 -0.00000 0.00000 -3.13383 D99 3.13784 -0.00000 -0.00000 0.00000 0.00000 3.13784 D100 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 0.00000 -0.00000 0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 -0.00000 0.00000 0.00000 0.00056 D104 3.13770 -0.00000 -0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 -0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 -0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 0.00000 0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 -0.00000 0.00000 0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 0.00000 0.00000 -0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13039 0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00128 -0.00000 -0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.455860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962976 7.948286 6.665636 2 9 0 -2.010519 10.803506 2.889479 3 9 0 2.351572 9.527641 -0.056478 4 8 0 1.107001 8.410717 4.443497 5 7 0 1.133770 11.171678 5.057071 6 7 0 2.183366 10.902672 5.859218 7 7 0 2.699765 12.558001 4.411457 8 7 0 -0.483236 7.355961 6.490838 9 7 0 3.712852 4.223813 12.038471 10 6 0 3.095166 11.758123 5.437184 11 6 0 1.460181 12.154675 4.198921 12 6 0 -0.086807 10.393288 5.138233 13 6 0 -0.044896 9.172970 4.183261 14 6 0 -1.330334 8.308390 4.366552 15 6 0 -1.303950 7.079812 3.447383 16 6 0 -1.463459 7.861268 5.799181 17 6 0 -2.194627 7.256390 8.036301 18 6 0 -0.876048 7.013171 7.769881 19 6 0 2.938087 4.697238 11.319828 20 6 0 0.107401 6.424092 8.696800 21 6 0 -0.143063 6.371267 10.074287 22 6 0 0.779548 5.802816 10.938209 23 6 0 1.975705 5.284909 10.427242 24 6 0 2.242348 5.339699 9.054896 25 6 0 1.310084 5.907241 8.199059 26 6 0 0.061691 9.664238 2.744581 27 6 0 1.175931 9.352360 1.966548 28 6 0 1.266813 9.841259 0.672422 29 6 0 0.287968 10.639864 0.103568 30 6 0 -0.828556 10.957015 0.870753 31 6 0 -0.919287 10.467361 2.162879 32 1 0 4.076033 11.811284 5.887844 33 1 0 0.771409 12.538909 3.458900 34 1 0 0.972240 7.973953 5.304228 35 1 0 -2.195429 8.928860 4.119158 36 1 0 -2.751110 7.052100 8.938935 37 1 0 -1.057169 6.791623 10.479492 38 1 0 0.584283 5.765063 12.003819 39 1 0 3.171280 4.936992 8.667245 40 1 0 1.505703 5.947125 7.133799 41 1 0 1.965933 8.735282 2.374544 42 1 0 0.401511 11.001141 -0.911376 43 1 0 -1.627573 11.577924 0.483181 44 1 0 -0.935357 11.038198 4.904224 45 1 0 -0.170910 10.053435 6.171991 46 1 0 -0.416220 6.479058 3.655963 47 1 0 -2.191994 6.465913 3.611650 48 1 0 -1.283480 7.386427 2.399207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828956 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660092 4.226032 4.800651 0.000000 5 N 5.455371 3.836738 5.507657 2.828444 0.000000 6 N 5.988618 5.139830 6.075728 3.061481 1.348130 7 N 7.641821 5.251804 5.409877 4.442734 2.188846 8 N 2.555487 5.214206 7.457861 2.798745 4.385214 9 N 9.343754 12.639359 13.276727 9.055620 10.181573 10 C 7.261201 5.785336 5.975643 4.018126 2.082180 11 C 6.583519 3.947918 5.079795 3.768524 1.345083 12 C 4.072266 2.987615 5.803452 2.416283 1.449926 13 C 4.022093 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978255 5.882704 2.440696 3.840189 15 C 3.723408 3.830979 5.624211 2.928521 5.027618 16 C 1.734033 4.174015 7.184706 2.957539 4.272604 17 C 1.716917 6.253455 9.556128 5.014127 5.939994 18 C 2.539502 6.282674 8.831307 4.117092 5.356481 19 C 8.188612 11.525883 12.373243 8.026626 9.186733 20 C 3.984472 7.575607 9.554486 4.799632 6.069649 21 C 4.696573 8.646016 10.900381 6.117827 7.060220 22 C 6.071607 9.877926 11.714466 7.006401 7.971068 23 C 6.755282 10.156907 11.315937 6.806653 8.012592 24 C 6.293544 9.271053 10.028356 5.655543 7.157062 25 C 4.977580 7.949306 9.074464 4.518062 6.133309 26 C 5.240971 2.369173 3.620518 2.355908 2.961307 27 C 6.417430 3.620924 2.346378 2.650796 3.586507 28 C 7.575821 4.072120 1.344007 4.036458 4.583979 29 C 7.802177 3.615401 2.349706 4.947211 5.053257 30 C 6.869416 2.344325 3.607781 4.795260 4.628398 31 C 5.549524 1.353413 4.062899 3.679246 3.617659 32 H 8.066930 6.859440 6.597254 4.739740 3.123490 33 H 6.730721 3.327910 4.891066 4.257231 2.134192 34 H 4.164135 4.768043 5.749233 0.974567 3.211328 35 H 2.834643 2.249578 6.202395 3.358529 4.122316 36 H 2.452738 7.156636 10.634055 6.077814 6.865281 37 H 4.417632 8.637846 11.406664 6.613497 7.306692 38 H 6.770947 10.732665 12.756609 8.026904 8.819906 39 H 7.120634 9.728803 9.891882 5.845345 7.487063 40 H 4.918630 7.345917 8.076860 3.669601 5.634455 41 H 6.582323 4.511638 2.585812 2.263553 3.718127 42 H 8.834637 4.505935 2.589361 5.990215 6.015617 43 H 7.292484 2.556686 4.508712 5.761354 5.358220 44 H 4.094065 2.295703 6.139565 3.359636 2.079054 45 H 3.531427 3.836880 6.740416 2.705415 2.048342 46 H 4.207461 4.672274 5.544074 2.582968 5.136756 47 H 3.481188 4.401043 6.593431 3.918878 5.940890 48 H 4.619395 3.527801 4.881474 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482061 6.443333 0.000000 9 N 9.226573 11.342679 7.628482 0.000000 10 C 1.319579 1.359508 5.770111 10.036153 0.000000 11 C 2.201611 1.320761 5.661927 11.376803 2.088952 12 C 2.435770 3.602661 3.348441 10.005654 3.475211 13 C 3.281136 4.363905 2.969609 10.015945 4.256210 14 C 4.615673 5.856869 2.477355 10.048673 5.712439 15 C 5.708991 6.853446 3.164245 10.350450 6.722955 16 C 4.749008 6.427870 1.301753 8.885607 6.008126 17 C 6.099335 8.074754 2.308079 7.753206 7.416396 18 C 5.304608 7.403417 1.381215 6.859984 6.612608 19 C 8.300318 10.467759 6.487942 1.157946 9.191641 20 C 5.693784 7.918923 2.466475 5.385839 6.928472 21 C 6.611559 8.855788 3.731815 4.830907 7.810702 22 C 7.333170 9.587400 4.877088 3.508290 8.431432 23 C 7.243564 9.466350 5.082413 2.596086 8.249628 24 C 6.415802 8.595035 4.250707 3.508462 7.416961 25 C 5.584963 7.778801 2.869287 4.832008 6.711728 26 C 3.966886 4.255792 4.433907 11.371261 4.564694 27 C 4.309440 4.309963 5.216095 11.583678 4.638585 28 C 5.373036 4.838845 6.564552 12.912237 5.451623 29 C 6.065403 5.296596 7.223296 13.976318 6.130116 30 C 5.827471 5.248694 6.683727 13.808632 6.073686 31 C 4.845500 4.745989 5.348101 12.568449 5.338817 32 H 2.099663 2.152073 6.403158 9.774038 1.080750 33 H 3.229925 2.150880 6.134308 12.304550 3.150092 34 H 3.217489 4.979445 1.976960 8.180741 4.341017 35 H 5.108580 6.100740 3.321217 10.943526 6.142664 36 H 6.975716 8.973574 3.350934 7.706435 8.281779 37 H 6.982029 9.175332 4.069058 5.637124 8.205661 38 H 8.167510 10.404962 5.836396 3.487778 9.238074 39 H 6.667108 8.741500 4.893224 3.488136 7.547643 40 H 5.161514 7.248490 2.520733 5.647753 6.258801 41 H 4.109478 4.393256 4.984459 10.807246 4.448875 42 H 7.001831 6.003194 8.298367 14.986517 6.937796 43 H 6.624273 5.926024 7.431448 14.701286 6.846815 44 H 3.264477 3.970734 4.034926 10.905923 4.128855 45 H 2.522230 4.196797 2.734151 9.136941 3.756748 46 H 5.583954 6.872677 2.968159 9.612585 6.585675 47 H 6.624211 7.853823 3.464356 10.531169 7.700267 48 H 6.029484 6.830854 4.169264 11.308442 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340070 1.550130 0.000000 14 C 4.754891 2.547283 1.559951 0.000000 15 C 5.827476 3.914018 2.551087 1.534592 0.000000 16 C 5.435241 2.956882 2.518746 1.506673 2.483358 17 C 7.216392 4.762545 4.810462 3.914174 4.677890 18 C 6.681675 4.355877 4.268418 3.669689 4.344137 19 C 10.416568 8.933481 8.936495 8.922325 9.254562 20 C 7.409488 5.334382 5.286923 4.936467 5.475240 21 C 8.398698 6.367452 6.524060 6.143312 6.765023 22 C 9.285869 7.447330 7.593877 7.342763 7.879349 23 C 9.287165 7.636957 7.628050 7.536795 7.918095 24 C 8.404533 6.804702 6.607441 6.599829 6.859185 25 C 7.419843 5.607547 5.350476 5.236930 5.548560 26 C 3.205177 2.506618 1.523976 2.531176 3.006354 27 C 3.594060 3.568981 2.537009 3.623709 3.675209 28 C 4.222024 4.698988 3.806990 4.768800 4.683462 29 C 4.521135 5.054613 4.348157 5.121300 5.137050 30 C 4.213006 4.367994 3.843130 4.414478 4.679501 31 C 3.557298 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181540 6.619169 7.568810 33 H 1.081515 2.856638 3.538445 4.810244 5.840290 34 H 4.351808 2.646189 1.931004 2.508572 3.070571 35 H 4.876037 2.762128 2.165293 1.092967 2.159861 36 H 8.138733 5.719037 5.868400 4.950106 5.679100 37 H 8.633942 6.514802 6.807205 6.304223 7.042337 38 H 10.124760 8.307052 8.553995 8.274184 8.860394 39 H 8.659603 7.269128 6.956537 7.080029 7.201827 40 H 6.866532 5.127059 4.638546 4.612628 4.771456 41 H 3.908502 3.821086 2.739791 3.875011 3.818861 42 H 5.344770 6.099648 5.431097 6.173064 6.106079 43 H 4.865552 5.044485 4.688204 5.085153 5.396688 44 H 2.735430 1.091195 2.189015 2.810152 4.234037 45 H 3.311898 1.091434 2.178565 2.765693 4.189236 46 H 6.002360 4.198433 2.770034 2.164948 1.092005 47 H 6.785668 4.710260 3.502132 2.169575 1.092006 48 H 5.788164 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024193 2.501918 3.721187 1.401069 22 C 5.973099 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939432 3.765124 2.454939 2.421185 25 C 4.155740 3.758949 2.487257 3.722055 1.400474 26 C 3.861005 6.236265 5.758572 10.318895 6.777134 27 C 4.886595 7.252287 6.584915 10.595244 7.417061 28 C 6.136644 8.537554 7.934976 11.942418 8.798403 29 C 6.574808 8.974377 8.560385 12.966975 9.573347 30 C 5.854584 8.179600 7.946958 12.749729 9.092328 31 C 4.506721 6.814243 6.585725 11.490142 7.752047 32 H 6.804150 8.042643 7.147521 9.022805 7.256866 33 H 5.687871 7.593088 7.199476 11.312846 8.078829 34 H 2.488033 4.243604 3.227803 7.126630 3.828780 35 H 2.120851 4.259245 4.328789 9.803533 5.703656 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734776 2.724680 4.588538 2.160856 38 H 6.861841 5.068294 4.649363 2.673665 3.405601 39 H 6.185304 5.879682 4.636447 2.673585 3.405832 40 H 3.776383 4.027547 2.685850 4.597475 2.150748 41 H 4.924709 7.180033 6.336575 9.862504 6.983312 42 H 7.639927 10.041116 9.638479 13.991989 10.646733 43 H 6.488476 8.720483 8.631208 13.624316 9.850668 44 H 3.342563 5.069294 4.941291 9.816889 6.063081 45 H 2.572016 3.923589 3.506234 8.053256 4.429927 46 H 2.756918 4.791069 4.173852 8.553425 5.068257 47 H 2.695008 4.494708 4.395690 9.426661 5.581014 48 H 3.437686 5.711736 5.399024 10.228922 6.520760 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086332 9.047941 7.954682 6.739796 27 C 8.738541 9.656453 9.421631 8.214826 7.122573 28 C 10.120457 11.042319 10.789780 9.564600 8.492858 29 C 10.854582 11.875527 11.751691 10.584783 9.432891 30 C 10.305534 11.423898 11.461376 10.390615 9.153037 31 C 8.942644 10.082184 10.175386 9.153620 7.886715 32 H 8.057348 8.513206 8.222595 7.434651 6.917363 33 H 9.090622 10.065539 10.130579 9.236203 8.169351 34 H 5.154218 6.040919 5.872237 4.756046 3.572882 35 H 6.798312 8.069826 8.394561 7.545691 6.169635 36 H 2.924802 4.245392 5.261255 5.280188 4.283855 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326011 9.129250 8.760771 7.498899 6.507913 42 H 11.933863 12.945198 12.795219 11.608927 10.477278 43 H 11.013735 12.184158 12.307314 11.285656 10.016050 44 H 7.009816 8.170624 8.489896 7.732967 6.498051 45 H 5.365357 6.456622 6.741955 6.029450 4.846986 46 H 6.425038 7.410686 7.279939 6.124916 4.893549 47 H 6.780321 7.933992 8.075690 7.110602 5.798361 48 H 7.825468 8.926279 8.915604 7.805046 6.523255 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532165 5.462002 6.242863 7.012811 7.067954 33 H 3.045928 3.541870 3.909884 3.885658 3.429400 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743143 4.022332 4.969867 5.021928 4.066189 36 H 7.287327 8.326286 9.605120 10.008584 9.167341 37 H 8.326621 9.165933 10.529947 11.148012 10.475239 38 H 10.060326 10.675466 12.061583 12.863416 12.365179 39 H 8.191114 8.268992 9.570581 10.685168 10.631305 40 H 5.930205 6.197165 7.547896 8.539838 8.353054 41 H 2.150819 1.082289 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991182 4.918370 4.970060 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693905 4.799845 5.516132 5.289567 47 H 4.007517 4.730841 5.656444 5.989885 5.435207 48 H 2.667807 3.178173 3.938524 4.280685 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374536 0.000000 33 H 2.971436 4.165303 0.000000 34 H 4.434302 4.969833 4.927919 0.000000 35 H 2.796883 7.125156 4.719165 3.514309 0.000000 36 H 7.806056 8.863908 8.517276 5.284340 5.202043 37 H 9.093740 8.522323 9.255469 5.683288 6.805679 38 H 11.009834 9.281932 10.905762 7.065000 8.938920 39 H 9.467022 7.469909 9.522362 5.036744 8.088366 40 H 7.143050 6.522833 7.582591 2.782075 5.628249 41 H 3.371854 5.124215 4.131620 3.185921 4.516424 42 H 3.388285 7.770961 4.647673 6.937098 6.028658 43 H 2.134573 7.861041 3.941258 6.556686 4.534350 44 H 2.800194 5.165191 2.693352 3.631601 2.579422 45 H 4.099314 4.605138 3.798211 2.526668 3.094749 46 H 4.288233 7.320810 6.178276 2.622844 3.062951 47 H 4.441881 8.546473 6.759169 3.892478 2.514694 48 H 3.111373 7.776524 5.647440 3.724595 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304474 0.000000 38 H 4.709016 2.464095 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753940 4.298274 4.959764 2.479107 0.000000 41 H 8.256804 8.866066 10.171239 7.448352 5.534992 42 H 11.070798 12.231094 13.937438 11.670283 9.564892 43 H 9.656355 11.097760 13.092241 11.580581 9.260347 44 H 5.955236 7.009412 8.973267 8.261326 6.070321 45 H 4.829226 5.475348 7.278096 6.601100 4.538490 46 H 5.804298 6.860690 8.437861 6.353036 4.009000 47 H 5.388524 6.968585 8.867210 7.527373 5.132995 48 H 6.710719 8.105308 9.917960 8.070496 5.680448 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967394 4.507337 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522391 6.479082 6.126366 4.755357 4.377984 47 H 4.895796 6.910306 6.019846 4.914843 4.848757 48 H 3.518338 5.183176 4.621493 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868928488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000013 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2055 93. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 0.000000131 -0.000002986 -0.000001246 2 9 -0.000000991 -0.000001297 -0.000000248 3 9 0.000001047 0.000002799 0.000000838 4 8 0.000000311 0.000000848 0.000000220 5 7 -0.000002086 0.000000821 0.000000853 6 7 -0.000001944 0.000001424 0.000001232 7 7 -0.000002957 0.000002115 0.000001527 8 7 0.000000683 -0.000000746 -0.000000587 9 7 0.000001323 0.000001286 0.000000213 10 6 -0.000002603 0.000002097 0.000001666 11 6 -0.000002421 0.000001227 0.000001069 12 6 -0.000001482 -0.000000271 0.000000259 13 6 0.000000053 -0.000000077 -0.000000130 14 6 0.000000484 -0.000001075 -0.000000555 15 6 0.000001850 -0.000000876 -0.000000897 16 6 0.000000333 -0.000001414 -0.000000845 17 6 0.000000168 -0.000002633 -0.000001165 18 6 0.000000360 -0.000001525 -0.000000479 19 6 0.000001093 0.000000805 -0.000000091 20 6 0.000000647 -0.000000899 -0.000000550 21 6 0.000000214 -0.000001385 -0.000000591 22 6 0.000000482 -0.000000897 -0.000000444 23 6 0.000000925 0.000000262 -0.000000095 24 6 0.000001422 0.000000734 -0.000000030 25 6 0.000001189 0.000000168 -0.000000265 26 6 -0.000000056 0.000000405 0.000000128 27 6 0.000000276 0.000001494 0.000000618 28 6 0.000000579 0.000001758 0.000000616 29 6 0.000000027 0.000001142 0.000000408 30 6 -0.000000564 0.000000106 0.000000244 31 6 -0.000000232 -0.000000427 0.000000066 32 1 -0.000002767 0.000002896 0.000001940 33 1 -0.000002556 0.000000759 0.000001084 34 1 0.000000518 0.000000551 0.000000051 35 1 0.000000137 -0.000001747 -0.000000723 36 1 0.000000042 -0.000003247 -0.000001336 37 1 -0.000000270 -0.000002214 -0.000000850 38 1 0.000000066 -0.000001222 -0.000000553 39 1 0.000001816 0.000001582 0.000000140 40 1 0.000001508 0.000000577 -0.000000195 41 1 0.000000848 0.000001978 0.000000541 42 1 0.000000105 0.000001459 0.000000526 43 1 -0.000000807 -0.000000469 0.000000004 44 1 -0.000001796 -0.000000888 0.000000151 45 1 -0.000001461 -0.000000551 0.000000168 46 1 0.000002212 -0.000000206 -0.000000690 47 1 0.000002247 -0.000001618 -0.000001270 48 1 0.000001896 -0.000000622 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003247 RMS 0.000001229 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 0.000000052 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 58 DE= -4.55D-11 DEPred=-5.46D-12 R= 8.34D+00 Trust test= 8.34D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00078 0.00223 0.00305 0.00390 0.00561 Eigenvalues --- 0.00727 0.00949 0.01127 0.01377 0.01652 Eigenvalues --- 0.01711 0.01799 0.01893 0.02063 0.02101 Eigenvalues --- 0.02148 0.02157 0.02181 0.02196 0.02203 Eigenvalues --- 0.02210 0.02212 0.02226 0.02234 0.02246 Eigenvalues --- 0.02260 0.02268 0.02290 0.02314 0.02380 Eigenvalues --- 0.02487 0.02576 0.02833 0.03655 0.04516 Eigenvalues --- 0.04792 0.04983 0.05147 0.05509 0.05569 Eigenvalues --- 0.05662 0.05938 0.06755 0.06919 0.07592 Eigenvalues --- 0.07811 0.08507 0.08747 0.09400 0.12771 Eigenvalues --- 0.14869 0.15554 0.15811 0.15895 0.15984 Eigenvalues --- 0.15990 0.15995 0.16000 0.16002 0.16011 Eigenvalues --- 0.16017 0.16068 0.16392 0.17832 0.17894 Eigenvalues --- 0.19117 0.20130 0.21096 0.22011 0.22274 Eigenvalues --- 0.22859 0.23018 0.23263 0.23701 0.24110 Eigenvalues --- 0.24336 0.24733 0.24812 0.24922 0.24974 Eigenvalues --- 0.25187 0.25246 0.25913 0.26210 0.26937 Eigenvalues --- 0.28038 0.29328 0.30382 0.30666 0.31080 Eigenvalues --- 0.33193 0.33472 0.34323 0.34543 0.34597 Eigenvalues --- 0.34653 0.34712 0.34975 0.35393 0.35490 Eigenvalues --- 0.35497 0.35546 0.35559 0.35591 0.35641 Eigenvalues --- 0.35772 0.35943 0.36119 0.36262 0.38100 Eigenvalues --- 0.39145 0.39585 0.40172 0.42013 0.42529 Eigenvalues --- 0.43180 0.43796 0.45750 0.45887 0.46404 Eigenvalues --- 0.46759 0.46997 0.47234 0.47436 0.47645 Eigenvalues --- 0.48091 0.49527 0.50168 0.51637 0.52735 Eigenvalues --- 0.53393 0.53783 0.54389 0.56179 0.60091 Eigenvalues --- 0.65039 0.68256 1.29946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.13237019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56259 0.43741 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 -0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 -0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 -0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 -0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 -0.00000 0.00000 -0.00000 2.61814 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 -0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 0.00000 0.00000 1.91243 A22 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 0.00000 -0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 -0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 -0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 -0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 -0.00000 0.00000 0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 -0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 -0.00000 -0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 -0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 0.00000 -0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 -0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 -0.00000 0.00000 0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 -0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 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 0.000010 0.000004 NO Predicted change in Energy=-6.149402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962979 7.948273 6.665632 2 9 0 -2.010523 10.803505 2.889475 3 9 0 2.351574 9.527645 -0.056476 4 8 0 1.106999 8.410725 4.443499 5 7 0 1.133767 11.171680 5.057076 6 7 0 2.183352 10.902678 5.859238 7 7 0 2.699780 12.557980 4.411458 8 7 0 -0.483234 7.355969 6.490840 9 7 0 3.712855 4.223813 12.038469 10 6 0 3.095163 11.758115 5.437201 11 6 0 1.460196 12.154661 4.198915 12 6 0 -0.086813 10.393295 5.138230 13 6 0 -0.044898 9.172975 4.183261 14 6 0 -1.330336 8.308393 4.366553 15 6 0 -1.303951 7.079816 3.447383 16 6 0 -1.463458 7.861270 5.799181 17 6 0 -2.194628 7.256379 8.036298 18 6 0 -0.876046 7.013171 7.769881 19 6 0 2.938090 4.697239 11.319826 20 6 0 0.107404 6.424094 8.696800 21 6 0 -0.143057 6.371274 10.074287 22 6 0 0.779554 5.802824 10.938209 23 6 0 1.975708 5.284911 10.427241 24 6 0 2.242348 5.339696 9.054894 25 6 0 1.310084 5.907238 8.199058 26 6 0 0.061688 9.664241 2.744581 27 6 0 1.175930 9.352365 1.966549 28 6 0 1.266812 9.841262 0.672423 29 6 0 0.287965 10.639863 0.103565 30 6 0 -0.828560 10.957012 0.870749 31 6 0 -0.919291 10.467361 2.162877 32 1 0 4.076026 11.811274 5.887872 33 1 0 0.771434 12.538888 3.458880 34 1 0 0.972238 7.973960 5.304229 35 1 0 -2.195432 8.928863 4.119161 36 1 0 -2.751113 7.052081 8.938928 37 1 0 -1.057161 6.791635 10.479493 38 1 0 0.584292 5.765074 12.003820 39 1 0 3.171278 4.936985 8.667242 40 1 0 1.505701 5.947119 7.133797 41 1 0 1.965934 8.735290 2.374547 42 1 0 0.401508 11.001138 -0.911379 43 1 0 -1.627578 11.577918 0.483175 44 1 0 -0.935359 11.038208 4.904214 45 1 0 -0.170925 10.053445 6.171988 46 1 0 -0.416218 6.479065 3.655959 47 1 0 -2.191992 6.465914 3.611653 48 1 0 -1.283487 7.386433 2.399207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828963 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660093 4.226031 4.800650 0.000000 5 N 5.455377 3.836745 5.507659 2.828439 0.000000 6 N 5.988614 5.139836 6.075745 3.061483 1.348130 7 N 7.641829 5.251816 5.409862 4.442713 2.188846 8 N 2.555487 5.214207 7.457859 2.798742 4.385205 9 N 9.343754 12.639363 13.276724 9.055622 10.181572 10 C 7.261200 5.785346 5.975651 4.018116 2.082180 11 C 6.583531 3.947929 5.079775 3.768505 1.345083 12 C 4.072275 2.987613 5.803451 2.416283 1.449926 13 C 4.022096 2.862899 4.883055 1.405566 2.479441 14 C 2.842705 2.978254 5.882705 2.440696 3.840187 15 C 3.723401 3.830975 5.624212 2.928523 5.027617 16 C 1.734033 4.174017 7.184705 2.957537 4.272601 17 C 1.716917 6.253462 9.556128 5.014127 5.939997 18 C 2.539502 6.282677 8.831306 4.117092 5.356478 19 C 8.188612 11.525887 12.373240 8.026628 9.186730 20 C 3.984472 7.575610 9.554484 4.799631 6.069644 21 C 4.696575 8.646018 10.900377 6.117825 7.060212 22 C 6.071608 9.877928 11.714463 7.006400 7.971061 23 C 6.755282 10.156911 11.315935 6.806654 8.012589 24 C 6.293543 9.271058 10.028355 5.655546 7.157062 25 C 4.977578 7.949310 9.074463 4.518066 6.133310 26 C 5.240974 2.369173 3.620518 2.355907 2.961310 27 C 6.417432 3.620924 2.346378 2.650795 3.586508 28 C 7.575823 4.072120 1.344007 4.036457 4.583983 29 C 7.802180 3.615401 2.349706 4.947211 5.053264 30 C 6.869420 2.344325 3.607781 4.795259 4.628406 31 C 5.549529 1.353413 4.062899 3.679245 3.617665 32 H 8.066925 6.859451 6.597269 4.739733 3.123490 33 H 6.730740 3.327922 4.891028 4.257207 2.134192 34 H 4.164134 4.768043 5.749232 0.974568 3.211323 35 H 2.834644 2.249577 6.202397 3.358528 4.122315 36 H 2.452738 7.156643 10.634055 6.077815 6.865287 37 H 4.417634 8.637845 11.406659 6.613492 7.306680 38 H 6.770948 10.732667 12.756605 8.026902 8.819896 39 H 7.120633 9.728809 9.891882 5.845351 7.487067 40 H 4.918627 7.345923 8.076862 3.669608 5.634461 41 H 6.582324 4.511638 2.585811 2.263553 3.718125 42 H 8.834639 4.505935 2.589362 5.990214 6.015625 43 H 7.292489 2.556686 4.508712 5.761353 5.358230 44 H 4.094085 2.295699 6.139558 3.359636 2.079054 45 H 3.531430 3.836874 6.740417 2.705420 2.048341 46 H 4.207457 4.672268 5.544068 2.582968 5.136752 47 H 3.481177 4.401042 6.593433 3.918878 5.940889 48 H 4.619387 3.527794 4.881479 3.307979 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482047 6.443317 0.000000 9 N 9.226565 11.342661 7.628482 0.000000 10 C 1.319579 1.359508 5.770092 10.036134 0.000000 11 C 2.201611 1.320761 5.661916 11.376794 2.088952 12 C 2.435769 3.602660 3.348441 10.005663 3.475211 13 C 3.281139 4.363897 2.969608 10.015948 4.256208 14 C 4.615671 5.856863 2.477356 10.048675 5.712435 15 C 5.708993 6.853436 3.164249 10.350452 6.722951 16 C 4.748999 6.427862 1.301753 8.885608 6.008116 17 C 6.099327 8.074755 2.308079 7.753205 7.416389 18 C 5.304595 7.403408 1.381216 6.859983 6.612593 19 C 8.300309 10.467741 6.487943 1.157947 9.191622 20 C 5.693771 7.918909 2.466475 5.385839 6.928453 21 C 6.611538 8.855772 3.731814 4.830907 7.810678 22 C 7.333151 9.587382 4.877088 3.508290 8.431407 23 C 7.243553 9.466333 5.082413 2.596086 8.249608 24 C 6.415798 8.595020 4.250709 3.508462 7.416946 25 C 5.584959 7.778788 2.869289 4.832008 6.711715 26 C 3.966897 4.255788 4.433906 11.371263 4.564700 27 C 4.309454 4.309950 5.216094 11.583678 4.638590 28 C 5.373053 4.838837 6.564551 12.912237 5.451633 29 C 6.065421 5.296599 7.223295 13.976319 6.130132 30 C 5.827486 5.248705 6.683726 13.808635 6.073702 31 C 4.845511 4.745996 5.348101 12.568452 5.338829 32 H 2.099663 2.152073 6.403137 9.774012 1.080750 33 H 3.229925 2.150881 6.134299 12.304543 3.150092 34 H 3.217486 4.979426 1.976956 8.180743 4.341005 35 H 5.108577 6.100740 3.321217 10.943527 6.142661 36 H 6.975710 8.973581 3.350934 7.706434 8.281775 37 H 6.982002 9.175314 4.069056 5.637124 8.205634 38 H 8.167487 10.404942 5.836395 3.487778 9.238046 39 H 6.667112 8.741486 4.893226 3.488135 7.547634 40 H 5.161519 7.248479 2.520736 5.647753 6.258794 41 H 4.109490 4.393233 4.984457 10.807245 4.448874 42 H 7.001851 6.003199 8.298366 14.986517 6.937814 43 H 6.624288 5.926041 7.431448 14.701289 6.846834 44 H 3.264475 3.970737 4.034933 10.905937 4.128856 45 H 2.522227 4.196798 2.734150 9.136955 3.756746 46 H 5.583955 6.872659 2.968165 9.612590 6.585666 47 H 6.624209 7.853814 3.464357 10.531166 7.700262 48 H 6.029491 6.830847 4.169268 11.308446 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340061 1.550131 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827466 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956884 2.518746 1.506673 2.483358 17 C 7.216399 4.762555 4.810465 3.914174 4.677886 18 C 6.681673 4.355883 4.268419 3.669689 4.344138 19 C 10.416559 8.933489 8.936498 8.922326 9.254564 20 C 7.409481 5.334388 5.286925 4.936468 5.475242 21 C 8.398690 6.367454 6.524060 6.143313 6.765025 22 C 9.285861 7.447334 7.593877 7.342764 7.879352 23 C 9.287156 7.636964 7.628052 7.536797 7.918097 24 C 8.404526 6.804713 6.607446 6.599832 6.859186 25 C 7.419837 5.607557 5.350481 5.236932 5.548562 26 C 3.205168 2.506617 1.523976 2.531176 3.006353 27 C 3.594041 3.568980 2.537009 3.623709 3.675209 28 C 4.222009 4.698987 3.806990 4.768801 4.683462 29 C 4.521131 5.054612 4.348157 5.121300 5.137047 30 C 4.213010 4.367993 3.843130 4.414477 4.679497 31 C 3.557301 3.090507 2.553811 3.112281 3.643266 32 H 3.132580 4.461150 5.181538 6.619164 7.568807 33 H 1.081515 2.856637 3.538432 4.810239 5.840277 34 H 4.351792 2.646192 1.931004 2.508572 3.070572 35 H 4.876038 2.762125 2.165293 1.092967 2.159861 36 H 8.138746 5.719048 5.868404 4.950105 5.679095 37 H 8.633933 6.514800 6.807202 6.304222 7.042338 38 H 10.124751 8.307054 8.553994 8.274184 8.860397 39 H 8.659596 7.269141 6.956543 7.080032 7.201828 40 H 6.866527 5.127073 4.638553 4.612631 4.771456 41 H 3.908476 3.821085 2.739791 3.875012 3.818863 42 H 5.344767 6.099647 5.431096 6.173064 6.106076 43 H 4.865563 5.044485 4.688204 5.085152 5.396683 44 H 2.735434 1.091195 2.189015 2.810155 4.234038 45 H 3.311901 1.091434 2.178566 2.765689 4.189235 46 H 6.002343 4.198433 2.770032 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788156 4.239752 2.812238 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430061 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774157 2.455041 2.421091 23 C 6.315412 5.195671 4.263912 1.438140 2.789754 24 C 5.539946 4.939430 3.765124 2.454939 2.421185 25 C 4.155741 3.758947 2.487257 3.722055 1.400473 26 C 3.861005 6.236268 5.758573 10.318897 6.777135 27 C 4.886594 7.252287 6.584914 10.595244 7.417061 28 C 6.136644 8.537555 7.934976 11.942418 8.798402 29 C 6.574808 8.974379 8.560386 12.966975 9.573347 30 C 5.854584 8.179604 7.946959 12.749731 9.092329 31 C 4.506722 6.814248 6.585727 11.490145 7.752049 32 H 6.804137 8.042631 7.147501 9.022778 7.256841 33 H 5.687870 7.593101 7.199477 11.312840 8.078827 34 H 2.488030 4.243603 3.227802 7.126631 3.828780 35 H 2.120851 4.259245 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818145 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405601 39 H 6.185305 5.879679 4.636447 2.673585 3.405832 40 H 3.776384 4.027543 2.685850 4.597475 2.150748 41 H 4.924709 7.180033 6.336574 9.862503 6.983311 42 H 7.639927 10.041118 9.638480 13.991989 10.646733 43 H 6.488477 8.720488 8.631211 13.624319 9.850670 44 H 3.342572 5.069313 4.941304 9.816902 6.063094 45 H 2.572014 3.923596 3.506240 8.053269 4.429935 46 H 2.756919 4.791067 4.173855 8.553429 5.068262 47 H 2.695006 4.494699 4.395687 9.426658 5.581011 48 H 3.437685 5.711732 5.399025 10.228926 6.520763 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038044 9.086332 9.047943 7.954686 6.739799 27 C 8.738538 9.656451 9.421631 8.214828 7.122574 28 C 10.120455 11.042317 10.789779 9.564601 8.492859 29 C 10.854581 11.875526 11.751692 10.584785 9.432893 30 C 10.305534 11.423898 11.461378 10.390619 9.153040 31 C 8.942644 10.082185 10.175388 9.153623 7.886718 32 H 8.057316 8.513173 8.222568 7.434631 6.917345 33 H 9.090620 10.065535 10.130573 9.236197 8.169346 34 H 5.154215 6.040918 5.872238 4.756050 3.572885 35 H 6.798311 8.069826 8.394562 7.545693 6.169637 36 H 2.924806 4.245395 5.261254 5.280186 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326008 9.129248 8.760770 7.498900 6.507914 42 H 11.933861 12.945197 12.795220 11.608928 10.477279 43 H 11.013736 12.184160 12.307317 11.285660 10.016053 44 H 7.009826 8.170635 8.489909 7.732982 6.498066 45 H 5.365360 6.456628 6.741967 6.029466 4.847002 46 H 6.425043 7.410691 7.279943 6.124919 4.893553 47 H 6.780319 7.933990 8.075687 7.110598 5.798357 48 H 7.825470 8.926282 8.915608 7.805051 6.523258 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532173 5.462011 6.242879 7.012832 7.067974 33 H 3.045909 3.541836 3.909851 3.885638 3.429393 34 H 3.199680 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022334 4.969870 5.021930 4.066190 36 H 7.287330 8.326287 9.605122 10.008587 9.167345 37 H 8.326618 9.165929 10.529943 11.148009 10.475237 38 H 10.060325 10.675463 12.061580 12.863415 12.365179 39 H 8.191118 8.268995 9.570583 10.685171 10.631310 40 H 5.930210 6.197169 7.547899 8.539841 8.353058 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746981 3.991176 4.918363 4.970053 4.035696 45 H 3.457269 4.471158 5.688350 6.113937 5.417754 46 H 3.347290 3.693900 4.799838 5.516123 5.289559 47 H 4.007517 4.730842 5.656446 5.989885 5.435206 48 H 2.667807 3.178178 3.938527 4.280682 3.910522 31 32 33 34 35 31 C 0.000000 32 H 6.374550 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969821 4.927901 0.000000 35 H 2.796884 7.125153 4.719168 3.514308 0.000000 36 H 7.806061 8.863898 8.517296 5.284339 5.202044 37 H 9.093739 8.522287 9.255468 5.683283 6.805677 38 H 11.009834 9.281895 10.905759 7.064998 8.938920 39 H 9.467027 7.469895 9.522354 5.036750 8.088369 40 H 7.143055 6.522823 7.582585 2.782083 5.628251 41 H 3.371853 5.124219 4.131582 3.185921 4.516426 42 H 3.388285 7.770985 4.647654 6.937098 6.028660 43 H 2.134574 7.861062 3.941262 6.556686 4.534351 44 H 2.800188 5.165191 2.693358 3.631605 2.579423 45 H 4.099312 4.605136 3.798214 2.526675 3.094739 46 H 4.288226 7.320803 6.178254 2.622845 3.062951 47 H 4.441881 8.546467 6.759161 3.892476 2.514696 48 H 3.111368 7.776528 5.647425 3.724599 2.483742 36 37 38 39 40 36 H 0.000000 37 H 2.304483 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298273 4.959764 2.479107 0.000000 41 H 8.256804 8.866061 10.171235 7.448355 5.534995 42 H 11.070801 12.231091 13.937437 11.670285 9.564894 43 H 9.656361 11.097759 13.092242 11.580586 9.260352 44 H 5.955257 7.009419 8.973276 8.261342 6.070338 45 H 4.829235 5.475346 7.278100 6.601119 4.538509 46 H 5.804296 6.860695 8.437867 6.353039 4.009002 47 H 5.388513 6.968584 8.867209 7.527368 5.132989 48 H 6.710713 8.105309 9.917963 8.070501 5.680452 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485548 5.967387 4.507332 0.000000 45 H 4.552390 7.169372 6.066997 1.778024 0.000000 46 H 3.522388 6.479073 6.126357 4.755358 4.377986 47 H 4.895799 6.910305 6.019845 4.914846 4.848753 48 H 3.518346 5.183173 4.621485 4.442039 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358661 0.0722458 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870720500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000010 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1618 1399. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000074 -0.000002845 -0.000001157 2 9 -0.000000992 -0.000001357 -0.000000327 3 9 0.000001017 0.000002818 0.000000842 4 8 0.000000686 0.000000643 0.000000353 5 7 -0.000001811 0.000000839 0.000000701 6 7 -0.000002065 0.000001257 0.000001115 7 7 -0.000002819 0.000002136 0.000001798 8 7 0.000000608 -0.000001012 -0.000000568 9 7 0.000001246 0.000001273 0.000000119 10 6 -0.000002600 0.000002368 0.000001469 11 6 -0.000002590 0.000001073 0.000001326 12 6 -0.000001370 -0.000000477 0.000000304 13 6 -0.000000463 0.000000274 0.000000218 14 6 0.000000664 -0.000001074 -0.000000596 15 6 0.000001749 -0.000000858 -0.000000742 16 6 0.000000354 -0.000001648 -0.000000538 17 6 0.000000053 -0.000002549 -0.000001054 18 6 0.000000509 -0.000001385 -0.000000953 19 6 0.000001237 0.000000793 0.000000121 20 6 0.000000591 -0.000000879 -0.000000489 21 6 0.000000181 -0.000001402 -0.000000594 22 6 0.000000224 -0.000000740 -0.000000468 23 6 0.000001038 0.000000177 -0.000000249 24 6 0.000001299 0.000000780 -0.000000163 25 6 0.000001321 0.000000146 -0.000000292 26 6 0.000000048 0.000000370 0.000000152 27 6 0.000000723 0.000001318 0.000000251 28 6 0.000000332 0.000001811 0.000000735 29 6 0.000000095 0.000001198 0.000000402 30 6 -0.000000305 0.000000049 0.000000045 31 6 -0.000000773 -0.000000171 -0.000000009 32 1 -0.000002769 0.000002903 0.000001937 33 1 -0.000002518 0.000000846 0.000000951 34 1 0.000000493 0.000000620 0.000000075 35 1 0.000000069 -0.000001763 -0.000000749 36 1 0.000000073 -0.000003239 -0.000001309 37 1 -0.000000234 -0.000002204 -0.000000814 38 1 0.000000054 -0.000001237 -0.000000472 39 1 0.000001855 0.000001562 0.000000125 40 1 0.000001527 0.000000572 -0.000000167 41 1 0.000000817 0.000001980 0.000000609 42 1 0.000000087 0.000001426 0.000000614 43 1 -0.000000845 -0.000000489 0.000000055 44 1 -0.000001857 -0.000000915 0.000000143 45 1 -0.000001440 -0.000000516 0.000000147 46 1 0.000002217 -0.000000204 -0.000000724 47 1 0.000002263 -0.000001615 -0.000001299 48 1 0.000001946 -0.000000654 -0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003239 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000059 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 59 DE= 3.32D-11 DEPred=-6.15D-12 R=-5.40D+00 Trust test=-5.40D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00217 0.00280 0.00348 0.00479 Eigenvalues --- 0.00703 0.00972 0.01078 0.01466 0.01648 Eigenvalues --- 0.01727 0.01798 0.01889 0.02062 0.02101 Eigenvalues --- 0.02148 0.02158 0.02180 0.02196 0.02201 Eigenvalues --- 0.02209 0.02212 0.02226 0.02233 0.02245 Eigenvalues --- 0.02259 0.02267 0.02290 0.02308 0.02368 Eigenvalues --- 0.02489 0.02568 0.02838 0.03633 0.04525 Eigenvalues --- 0.04849 0.04969 0.05149 0.05483 0.05563 Eigenvalues --- 0.05662 0.05927 0.06752 0.06908 0.07479 Eigenvalues --- 0.07773 0.08472 0.08747 0.09428 0.12761 Eigenvalues --- 0.14601 0.15571 0.15834 0.15911 0.15982 Eigenvalues --- 0.15987 0.15994 0.15998 0.16003 0.16012 Eigenvalues --- 0.16014 0.16052 0.16408 0.17861 0.18008 Eigenvalues --- 0.19088 0.20097 0.21071 0.21997 0.22238 Eigenvalues --- 0.22718 0.22950 0.23129 0.23640 0.23998 Eigenvalues --- 0.24449 0.24698 0.24812 0.24893 0.24961 Eigenvalues --- 0.25162 0.25231 0.25876 0.26241 0.27123 Eigenvalues --- 0.27931 0.29355 0.30309 0.30546 0.31013 Eigenvalues --- 0.33158 0.33392 0.34293 0.34525 0.34609 Eigenvalues --- 0.34646 0.34717 0.34964 0.35389 0.35487 Eigenvalues --- 0.35493 0.35543 0.35559 0.35583 0.35625 Eigenvalues --- 0.35767 0.35939 0.36084 0.36250 0.37828 Eigenvalues --- 0.39048 0.39352 0.40064 0.41976 0.42533 Eigenvalues --- 0.43263 0.43895 0.45728 0.45886 0.46344 Eigenvalues --- 0.46697 0.46949 0.47156 0.47299 0.47638 Eigenvalues --- 0.48088 0.49378 0.50088 0.51032 0.52605 Eigenvalues --- 0.53405 0.53803 0.54254 0.56149 0.60123 Eigenvalues --- 0.65065 0.68501 1.29800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.04608922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57472 0.42528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.360018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962986 7.948261 6.665626 2 9 0 -2.010516 10.803515 2.889487 3 9 0 2.351564 9.527640 -0.056483 4 8 0 1.106997 8.410707 4.443491 5 7 0 1.133779 11.171665 5.057076 6 7 0 2.183375 10.902649 5.859219 7 7 0 2.699779 12.557984 4.411467 8 7 0 -0.483240 7.355961 6.490836 9 7 0 3.712864 4.223854 12.038479 10 6 0 3.095178 11.758098 5.437188 11 6 0 1.460193 12.154666 4.198932 12 6 0 -0.086802 10.393281 5.138235 13 6 0 -0.044898 9.172966 4.183259 14 6 0 -1.330339 8.308390 4.366550 15 6 0 -1.303961 7.079815 3.447376 16 6 0 -1.463464 7.861261 5.799176 17 6 0 -2.194636 7.256367 8.036291 18 6 0 -0.876053 7.013163 7.769876 19 6 0 2.938096 4.697270 11.319834 20 6 0 0.107399 6.424092 8.696797 21 6 0 -0.143069 6.371265 10.074283 22 6 0 0.779546 5.802825 10.938208 23 6 0 1.975710 5.284930 10.427244 24 6 0 2.242356 5.339721 9.054899 25 6 0 1.310089 5.907254 8.199060 26 6 0 0.061689 9.664239 2.744581 27 6 0 1.175926 9.352357 1.966545 28 6 0 1.266807 9.841261 0.672421 29 6 0 0.287966 10.639874 0.103571 30 6 0 -0.828555 10.957027 0.870759 31 6 0 -0.919287 10.467368 2.162884 32 1 0 4.076047 11.811251 5.887846 33 1 0 0.771422 12.538908 3.458914 34 1 0 0.972239 7.973947 5.304224 35 1 0 -2.195433 8.928864 4.119160 36 1 0 -2.751120 7.052068 8.938922 37 1 0 -1.057180 6.791613 10.479486 38 1 0 0.584279 5.765070 12.003818 39 1 0 3.171293 4.937024 8.667251 40 1 0 1.505711 5.947140 7.133800 41 1 0 1.965925 8.735275 2.374538 42 1 0 0.401509 11.001154 -0.911371 43 1 0 -1.627570 11.577941 0.483191 44 1 0 -0.935348 11.038196 4.904229 45 1 0 -0.170907 10.053425 6.171993 46 1 0 -0.416233 6.479057 3.655952 47 1 0 -2.192007 6.465918 3.611641 48 1 0 -1.283491 7.386434 2.399201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828965 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660097 4.226032 4.800651 0.000000 5 N 5.455387 3.836739 5.507659 2.828443 0.000000 6 N 5.988634 5.139831 6.075728 3.061478 1.348130 7 N 7.641838 5.251806 5.409882 4.442734 2.188846 8 N 2.555487 5.214204 7.457861 2.798743 4.385204 9 N 9.343754 12.639347 13.276724 9.055613 10.181540 10 C 7.261217 5.785337 5.975644 4.018124 2.082180 11 C 6.583535 3.947920 5.079800 3.768525 1.345083 12 C 4.072282 2.987615 5.803453 2.416283 1.449927 13 C 4.022100 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978256 5.882704 2.440696 3.840189 15 C 3.723398 3.830980 5.624210 2.928521 5.027619 16 C 1.734033 4.174017 7.184706 2.957540 4.272606 17 C 1.716917 6.253460 9.556130 5.014130 5.940003 18 C 2.539502 6.282673 8.831308 4.117093 5.356478 19 C 8.188612 11.525873 12.373241 8.026620 9.186702 20 C 3.984472 7.575603 9.554486 4.799630 6.069635 21 C 4.696573 8.646011 10.900382 6.117828 7.060209 22 C 6.071607 9.877918 11.714466 7.006399 7.971051 23 C 6.755282 10.156898 11.315936 6.806648 8.012566 24 C 6.293544 9.271045 10.028353 5.655535 7.157032 25 C 4.977580 7.949299 9.074462 4.518056 6.133284 26 C 5.240976 2.369173 3.620518 2.355908 2.961308 27 C 6.417433 3.620924 2.346378 2.650796 3.586508 28 C 7.575824 4.072120 1.344007 4.036458 4.583980 29 C 7.802181 3.615401 2.349706 4.947211 5.053258 30 C 6.869421 2.344324 3.607781 4.795260 4.628399 31 C 5.549531 1.353413 4.062898 3.679246 3.617660 32 H 8.066946 6.859442 6.597255 4.739738 3.123490 33 H 6.730738 3.327914 4.891073 4.257234 2.134192 34 H 4.164141 4.768044 5.749233 0.974567 3.211321 35 H 2.834644 2.249580 6.202395 3.358529 4.122317 36 H 2.452739 7.156642 10.634056 6.077818 6.865294 37 H 4.417631 8.637841 11.406666 6.613499 7.306688 38 H 6.770946 10.732657 12.756610 8.026904 8.819890 39 H 7.120634 9.728793 9.891878 5.845335 7.487027 40 H 4.918630 7.345912 8.076857 3.669591 5.634428 41 H 6.582324 4.511638 2.585812 2.263552 3.718128 42 H 8.834640 4.505935 2.589361 5.990215 6.015617 43 H 7.292490 2.556685 4.508712 5.761354 5.358221 44 H 4.094085 2.295702 6.139563 3.359636 2.079054 45 H 3.531444 3.836879 6.740417 2.705417 2.048342 46 H 4.207451 4.672275 5.544072 2.582968 5.136756 47 H 3.481173 4.401044 6.593429 3.918878 5.940891 48 H 4.619387 3.527803 4.881472 3.307974 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482050 6.443324 0.000000 9 N 9.226533 11.342636 7.628481 0.000000 10 C 1.319579 1.359508 5.770100 10.036106 0.000000 11 C 2.201611 1.320761 5.661919 11.376767 2.088952 12 C 2.435770 3.602661 3.348433 10.005631 3.475212 13 C 3.281134 4.363906 2.969606 10.015935 4.256210 14 C 4.615672 5.856870 2.477355 10.048673 5.712439 15 C 5.708989 6.853447 3.164252 10.350464 6.722954 16 C 4.749008 6.427872 1.301753 8.885607 6.008127 17 C 6.099344 8.074763 2.308079 7.753206 7.416405 18 C 5.304603 7.403413 1.381215 6.859983 6.612603 19 C 8.300280 10.467719 6.487942 1.157946 9.191599 20 C 5.693768 7.918908 2.466475 5.385839 6.928455 21 C 6.611547 8.855776 3.731814 4.830907 7.810690 22 C 7.333149 9.587378 4.877087 3.508290 8.431409 23 C 7.243532 9.466318 5.082412 2.596086 8.249593 24 C 6.415763 8.594999 4.250707 3.508462 7.416920 25 C 5.584932 7.778773 2.869287 4.832008 6.711696 26 C 3.966885 4.255795 4.433905 11.371254 4.564694 27 C 4.309440 4.309967 5.216094 11.583672 4.638586 28 C 5.373036 4.838849 6.564551 12.912232 5.451624 29 C 6.065403 5.296599 7.223295 13.976311 6.130117 30 C 5.827470 5.248697 6.683725 13.808623 6.073687 31 C 4.845500 4.745992 5.348099 12.568440 5.338818 32 H 2.099663 2.152073 6.403147 9.773985 1.080750 33 H 3.229925 2.150880 6.134302 12.304517 3.150092 34 H 3.217479 4.979438 1.976960 8.180734 4.341008 35 H 5.108580 6.100742 3.321216 10.943524 6.142665 36 H 6.975729 8.973587 3.350934 7.706435 8.281792 37 H 6.982026 9.175327 4.069057 5.637124 8.205658 38 H 8.167492 10.404942 5.836395 3.487778 9.238054 39 H 6.667061 8.741455 4.893225 3.488136 7.547592 40 H 5.161478 7.248459 2.520735 5.647754 6.258764 41 H 4.109477 4.393260 4.984458 10.807242 4.448876 42 H 7.001831 6.003197 8.298366 14.986511 6.937796 43 H 6.624273 5.926026 7.431447 14.701276 6.846816 44 H 3.264478 3.970733 4.034920 10.905901 4.128856 45 H 2.522231 4.196796 2.734141 9.136917 3.756748 46 H 5.583952 6.872677 2.968167 9.612603 6.585673 47 H 6.624209 7.853824 3.464364 10.531189 7.700267 48 H 6.029482 6.830856 4.169270 11.308455 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340072 1.550130 0.000000 14 C 4.754893 2.547284 1.559951 0.000000 15 C 5.827478 3.914018 2.551087 1.534592 0.000000 16 C 5.435244 2.956884 2.518747 1.506673 2.483357 17 C 7.216401 4.762554 4.810466 3.914174 4.677886 18 C 6.681672 4.355875 4.268417 3.669689 4.344140 19 C 10.416535 8.933460 8.936487 8.922325 9.254575 20 C 7.409475 5.334372 5.286920 4.936467 5.475247 21 C 8.398686 6.367444 6.524058 6.143312 6.765029 22 C 9.285850 7.447317 7.593872 7.342762 7.879357 23 C 9.287137 7.636938 7.628042 7.536796 7.918107 24 C 8.404503 6.804681 6.607432 6.599830 6.859198 25 C 7.419819 5.607529 5.350469 5.236931 5.548572 26 C 3.205180 2.506618 1.523977 2.531176 3.006354 27 C 3.594064 3.568981 2.537009 3.623708 3.675207 28 C 4.222028 4.698987 3.806990 4.768800 4.683461 29 C 4.521138 5.054612 4.348158 5.121301 5.137050 30 C 4.213009 4.367993 3.843130 4.414478 4.679502 31 C 3.557301 3.090508 2.553811 3.112282 3.643270 32 H 3.132580 4.461151 5.181539 6.619168 7.568809 33 H 1.081515 2.856639 3.538448 4.810248 5.840294 34 H 4.351803 2.646185 1.931004 2.508575 3.070577 35 H 4.876040 2.762129 2.165293 1.092967 2.159860 36 H 8.138745 5.719048 5.868405 4.950106 5.679095 37 H 8.633937 6.514799 6.807204 6.304222 7.042339 38 H 10.124743 8.307040 8.553991 8.274183 8.860401 39 H 8.659567 7.269103 6.956527 7.080030 7.201843 40 H 6.866506 5.127040 4.638537 4.612630 4.771470 41 H 3.908506 3.821086 2.739791 3.875010 3.818859 42 H 5.344773 6.099647 5.431097 6.173065 6.106079 43 H 4.865554 5.044484 4.688204 5.085153 5.396689 44 H 2.735428 1.091195 2.189014 2.810153 4.234038 45 H 3.311898 1.091434 2.178565 2.765693 4.189237 46 H 6.002362 4.198433 2.770034 2.164948 1.092005 47 H 6.785670 4.710260 3.502132 2.169576 1.092006 48 H 5.788167 4.239753 2.812237 2.173169 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024193 2.501917 3.721187 1.401069 22 C 5.973098 4.402234 3.774156 2.455041 2.421090 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939432 3.765124 2.454939 2.421185 25 C 4.155741 3.758949 2.487257 3.722056 1.400474 26 C 3.861006 6.236268 5.758572 10.318888 6.777131 27 C 4.886595 7.252289 6.584915 10.595239 7.417060 28 C 6.136644 8.537555 7.934977 11.942414 8.798402 29 C 6.574809 8.974379 8.560386 12.966969 9.573346 30 C 5.854585 8.179603 7.946957 12.749721 9.092325 31 C 4.506722 6.814247 6.585724 11.490134 7.752044 32 H 6.804150 8.042652 7.147516 9.022757 7.256848 33 H 5.687875 7.593097 7.199474 11.312817 8.078819 34 H 2.488036 4.243608 3.227805 7.126624 3.828779 35 H 2.120851 4.259245 4.328788 9.803530 5.703655 36 H 3.488676 1.079887 2.209991 6.601590 2.936684 37 H 4.818144 2.734777 2.724680 4.588538 2.160856 38 H 6.861840 5.068294 4.649362 2.673665 3.405600 39 H 6.185304 5.879682 4.636447 2.673585 3.405832 40 H 3.776384 4.027547 2.685851 4.597476 2.150748 41 H 4.924709 7.180034 6.336575 9.862501 6.983312 42 H 7.639928 10.041119 9.638480 13.991984 10.646731 43 H 6.488477 8.720486 8.631208 13.624308 9.850664 44 H 3.342567 5.069305 4.941290 9.816868 6.063073 45 H 2.572019 3.923599 3.506232 8.053233 4.429915 46 H 2.756917 4.791065 4.173856 8.553442 5.068267 47 H 2.695007 4.494701 4.395694 9.426680 5.581023 48 H 3.437686 5.711733 5.399027 10.228934 6.520766 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038043 9.086328 9.047935 7.954676 6.739790 27 C 8.738540 9.656451 9.421627 8.214821 7.122569 28 C 10.120456 11.042317 10.789776 9.564595 8.492855 29 C 10.854580 11.875523 11.751687 10.584778 9.432888 30 C 10.305531 11.423892 11.461370 10.390609 9.153032 31 C 8.942640 10.082178 10.175379 9.153612 7.886709 32 H 8.057335 8.513182 8.222556 7.434604 6.917327 33 H 9.090612 10.065522 10.130555 9.236178 8.169332 34 H 5.154218 6.040917 5.872232 4.756038 3.572875 35 H 6.798309 8.069823 8.394559 7.545689 6.169635 36 H 2.924803 4.245393 5.261255 5.280188 4.283855 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.326012 9.129250 8.760768 7.498895 6.507909 42 H 11.933861 12.945195 12.795215 11.608922 10.477275 43 H 11.013731 12.184152 12.307307 11.285649 10.016045 44 H 7.009809 8.170611 8.489878 7.732948 6.498036 45 H 5.365348 6.456607 6.741935 6.029427 4.846967 46 H 6.425046 7.410697 7.279954 6.124933 4.893565 47 H 6.780328 7.934003 8.075707 7.110622 5.798378 48 H 7.825473 8.926286 8.915615 7.805059 6.523266 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532165 5.462002 6.242863 7.012811 7.067955 33 H 3.045934 3.541877 3.909891 3.885664 3.429405 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743144 4.022332 4.969867 5.021929 4.066190 36 H 7.287331 8.326288 9.605123 10.008588 9.167345 37 H 8.326620 9.165934 10.529948 11.148011 10.475236 38 H 10.060322 10.675464 12.061581 12.863413 12.365174 39 H 8.191106 8.268985 9.570575 10.685162 10.631298 40 H 5.930199 6.197160 7.547892 8.539834 8.353050 41 H 2.150819 1.082288 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874681 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918367 4.970058 4.035699 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347296 3.693904 4.799844 5.516132 5.289568 47 H 4.007517 4.730840 5.656443 5.989885 5.435208 48 H 2.667807 3.178172 3.938523 4.280685 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374537 0.000000 33 H 2.971441 4.165302 0.000000 34 H 4.434303 4.969823 4.927917 0.000000 35 H 2.796884 7.125157 4.719170 3.514312 0.000000 36 H 7.806061 8.863921 8.517289 5.284344 5.202044 37 H 9.093738 8.522320 9.255464 5.683291 6.805675 38 H 11.009828 9.281910 10.905746 7.064999 8.938916 39 H 9.467013 7.469850 9.522331 5.036734 8.088366 40 H 7.143045 6.522793 7.582570 2.782065 5.628250 41 H 3.371854 5.124215 4.131626 3.185921 4.516424 42 H 3.388285 7.770961 4.647678 6.937099 6.028659 43 H 2.134573 7.861041 3.941262 6.556686 4.534351 44 H 2.800192 5.165191 2.693350 3.631599 2.579424 45 H 4.099314 4.605139 3.798210 2.526665 3.094748 46 H 4.288234 7.320808 6.178280 2.622852 3.062951 47 H 4.441882 8.546472 6.759174 3.892484 2.514694 48 H 3.111374 7.776522 5.647446 3.724600 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304476 0.000000 38 H 4.709017 2.464095 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753940 4.298274 4.959765 2.479107 0.000000 41 H 8.256806 8.866069 10.171239 7.448346 5.534986 42 H 11.070801 12.231093 13.937435 11.670277 9.564889 43 H 9.656359 11.097756 13.092234 11.580574 9.260343 44 H 5.955249 7.009408 8.973254 8.261303 6.070305 45 H 4.829239 5.475345 7.278083 6.601074 4.538469 46 H 5.804292 6.860694 8.437871 6.353056 4.009018 47 H 5.388515 6.968587 8.867219 7.527396 5.133015 48 H 6.710715 8.105309 9.917967 8.070512 5.680461 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967392 4.507335 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522389 6.479083 6.126367 4.755358 4.377986 47 H 4.895794 6.910306 6.019847 4.914844 4.848757 48 H 3.518336 5.183176 4.621495 4.442042 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358659 0.0722459 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8871292862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000008 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2263 859. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000004 -0.000002889 -0.000001219 2 9 -0.000000961 -0.000001358 -0.000000246 3 9 0.000001048 0.000002819 0.000000920 4 8 0.000000243 0.000000993 0.000000113 5 7 -0.000001991 0.000000668 0.000001020 6 7 -0.000002160 0.000001583 0.000001179 7 7 -0.000002771 0.000002171 0.000001412 8 7 0.000000661 -0.000000893 -0.000000416 9 7 0.000001348 0.000001178 0.000000227 10 6 -0.000002700 0.000002081 0.000001795 11 6 -0.000002413 0.000001091 0.000000957 12 6 -0.000001420 -0.000000001 0.000000298 13 6 0.000000224 -0.000000340 -0.000000170 14 6 0.000000310 -0.000001173 -0.000000659 15 6 0.000001900 -0.000000856 -0.000000987 16 6 0.000000518 -0.000001334 -0.000000854 17 6 0.000000364 -0.000002562 -0.000001143 18 6 0.000000435 -0.000001546 -0.000000603 19 6 0.000001255 0.000000755 0.000000065 20 6 0.000000637 -0.000000887 -0.000000565 21 6 0.000000223 -0.000001264 -0.000000714 22 6 0.000000350 -0.000000859 -0.000000294 23 6 0.000000799 0.000000320 -0.000000206 24 6 0.000001536 0.000000661 -0.000000221 25 6 0.000001011 0.000000216 -0.000000229 26 6 -0.000000151 0.000000401 0.000000224 27 6 0.000000302 0.000001590 0.000000584 28 6 0.000000649 0.000001794 0.000000460 29 6 -0.000000034 0.000001053 0.000000528 30 6 -0.000000592 0.000000078 0.000000204 31 6 -0.000000260 -0.000000380 0.000000060 32 1 -0.000002796 0.000002917 0.000001956 33 1 -0.000002624 0.000000733 0.000001046 34 1 0.000000439 0.000000484 0.000000130 35 1 0.000000161 -0.000001701 -0.000000752 36 1 0.000000004 -0.000003210 -0.000001334 37 1 -0.000000233 -0.000002212 -0.000000846 38 1 0.000000093 -0.000001223 -0.000000528 39 1 0.000001799 0.000001531 0.000000160 40 1 0.000001509 0.000000551 -0.000000157 41 1 0.000000891 0.000001982 0.000000553 42 1 0.000000103 0.000001454 0.000000507 43 1 -0.000000787 -0.000000510 -0.000000008 44 1 -0.000001812 -0.000000897 0.000000189 45 1 -0.000001473 -0.000000598 0.000000158 46 1 0.000002245 -0.000000232 -0.000000650 47 1 0.000002253 -0.000001594 -0.000001250 48 1 0.000001873 -0.000000588 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003210 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000104 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 60 DE= -2.59D-11 DEPred=-8.36D-12 R= 3.10D+00 Trust test= 3.10D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00118 0.00265 0.00309 0.00415 0.00623 Eigenvalues --- 0.00724 0.00986 0.01114 0.01519 0.01647 Eigenvalues --- 0.01761 0.01841 0.01935 0.02072 0.02102 Eigenvalues --- 0.02149 0.02157 0.02183 0.02198 0.02203 Eigenvalues --- 0.02209 0.02212 0.02226 0.02234 0.02250 Eigenvalues --- 0.02260 0.02267 0.02290 0.02317 0.02412 Eigenvalues --- 0.02500 0.02804 0.02833 0.03658 0.04524 Eigenvalues --- 0.04842 0.04968 0.05151 0.05536 0.05570 Eigenvalues --- 0.05663 0.05932 0.06749 0.07093 0.07337 Eigenvalues --- 0.07792 0.08499 0.08726 0.09422 0.12770 Eigenvalues --- 0.14665 0.15523 0.15829 0.15902 0.15983 Eigenvalues --- 0.15985 0.15993 0.16000 0.16003 0.16008 Eigenvalues --- 0.16013 0.16053 0.16407 0.17785 0.17962 Eigenvalues --- 0.19080 0.20004 0.21045 0.22015 0.22248 Eigenvalues --- 0.22712 0.22971 0.23098 0.23664 0.24034 Eigenvalues --- 0.24371 0.24706 0.24808 0.24865 0.24971 Eigenvalues --- 0.25182 0.25343 0.25902 0.26213 0.26965 Eigenvalues --- 0.27792 0.29293 0.30243 0.30640 0.30913 Eigenvalues --- 0.33189 0.33387 0.34337 0.34518 0.34599 Eigenvalues --- 0.34655 0.34708 0.34963 0.35383 0.35480 Eigenvalues --- 0.35493 0.35536 0.35558 0.35588 0.35631 Eigenvalues --- 0.35765 0.35949 0.36054 0.36266 0.37556 Eigenvalues --- 0.38964 0.39344 0.40303 0.41965 0.42545 Eigenvalues --- 0.43196 0.44033 0.45692 0.45845 0.46389 Eigenvalues --- 0.46812 0.46874 0.47160 0.47282 0.47629 Eigenvalues --- 0.48080 0.49283 0.49899 0.51077 0.52540 Eigenvalues --- 0.53390 0.53844 0.54208 0.56134 0.60076 Eigenvalues --- 0.65146 0.68203 1.29820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.53884696D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18437289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 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-3.11103 D102 0.02611 -0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-6.907156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962954 7.948337 6.665655 2 9 0 -2.010533 10.803479 2.889453 3 9 0 2.351602 9.527658 -0.056458 4 8 0 1.107012 8.410750 4.443515 5 7 0 1.133737 11.171712 5.057071 6 7 0 2.183324 10.902731 5.859238 7 7 0 2.699730 12.558033 4.411449 8 7 0 -0.483228 7.355956 6.490839 9 7 0 3.712828 4.223718 12.038444 10 6 0 3.095123 11.758179 5.437198 11 6 0 1.460153 12.154693 4.198905 12 6 0 -0.086831 10.393308 5.138226 13 6 0 -0.044895 9.172983 4.183264 14 6 0 -1.330322 8.308386 4.366555 15 6 0 -1.303913 7.079799 3.447398 16 6 0 -1.463447 7.861277 5.799186 17 6 0 -2.194606 7.256439 8.036321 18 6 0 -0.876035 7.013188 7.769889 19 6 0 2.938070 4.697165 11.319808 20 6 0 0.107408 6.424090 8.696802 21 6 0 -0.143024 6.371319 10.074296 22 6 0 0.779580 5.802846 10.938212 23 6 0 1.975696 5.284862 10.427229 24 6 0 2.242308 5.339597 9.054875 25 6 0 1.310052 5.907163 8.199046 26 6 0 0.061695 9.664241 2.744581 27 6 0 1.175947 9.352374 1.966559 28 6 0 1.266831 9.841264 0.672431 29 6 0 0.287977 10.639848 0.103561 30 6 0 -0.828558 10.956987 0.870734 31 6 0 -0.919291 10.467344 2.162865 32 1 0 4.075984 11.811358 5.887871 33 1 0 0.771387 12.538906 3.458866 34 1 0 0.972246 7.973975 5.304240 35 1 0 -2.195424 8.928841 4.119149 36 1 0 -2.751085 7.052167 8.938961 37 1 0 -1.057098 6.791736 10.479512 38 1 0 0.584340 5.765134 12.003829 39 1 0 3.171209 4.936831 8.667212 40 1 0 1.505645 5.947006 7.133779 41 1 0 1.965956 8.735314 2.374568 42 1 0 0.401522 11.001117 -0.911385 43 1 0 -1.627582 11.577879 0.483151 44 1 0 -0.935387 11.038206 4.904203 45 1 0 -0.170942 10.053462 6.171986 46 1 0 -0.416175 6.479062 3.655987 47 1 0 -2.191948 6.465887 3.611667 48 1 0 -1.283444 7.386404 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828938 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660081 4.226032 4.800650 0.000000 5 N 5.455325 3.836743 5.507658 2.828440 0.000000 6 N 5.988567 5.139835 6.075739 3.061484 1.348130 7 N 7.641775 5.251810 5.409857 4.442717 2.188846 8 N 2.555487 5.214217 7.457859 2.798748 4.385232 9 N 9.343753 12.639389 13.276723 9.055632 10.181645 10 C 7.261151 5.785342 5.975643 4.018119 2.082181 11 C 6.583476 3.947924 5.079774 3.768508 1.345083 12 C 4.072224 2.987616 5.803451 2.416282 1.449926 13 C 4.022076 2.862900 4.883056 1.405566 2.479442 14 C 2.842707 2.978255 5.882706 2.440697 3.840187 15 C 3.723433 3.830980 5.624216 2.928522 5.027618 16 C 1.734032 4.174015 7.184706 2.957537 4.272597 17 C 1.716917 6.253449 9.556124 5.014117 5.939963 18 C 2.539502 6.282679 8.831303 4.117089 5.356481 19 C 8.188611 11.525911 12.373238 8.026636 9.186797 20 C 3.984471 7.575620 9.554481 4.799633 6.069671 21 C 4.696576 8.646017 10.900359 6.117808 7.060201 22 C 6.071609 9.877934 11.714446 7.006388 7.971071 23 C 6.755280 10.156930 11.315933 6.806661 8.012646 24 C 6.293540 9.271088 10.028369 5.655574 7.157159 25 C 4.977575 7.949337 9.074478 4.518095 6.133398 26 C 5.240959 2.369173 3.620518 2.355908 2.961309 27 C 6.417423 3.620924 2.346378 2.650795 3.586507 28 C 7.575817 4.072120 1.344007 4.036458 4.583981 29 C 7.802171 3.615401 2.349706 4.947211 5.053262 30 C 6.869405 2.344324 3.607781 4.795259 4.628404 31 C 5.549512 1.353413 4.062898 3.679245 3.617664 32 H 8.066878 6.859447 6.597259 4.739735 3.123490 33 H 6.730685 3.327915 4.891032 4.257211 2.134192 34 H 4.164122 4.768046 5.749229 0.974568 3.211339 35 H 2.834640 2.249578 6.202397 3.358529 4.122315 36 H 2.452739 7.156626 10.634051 6.077803 6.865243 37 H 4.417637 8.637830 11.406628 6.613459 7.306628 38 H 6.770950 10.732666 12.756579 8.026881 8.819884 39 H 7.120629 9.728850 9.891910 5.845395 7.487199 40 H 4.918622 7.345960 8.076894 3.669668 5.634588 41 H 6.582318 4.511638 2.585811 2.263552 3.718125 42 H 8.834631 4.505934 2.589361 5.990215 6.015622 43 H 7.292473 2.556685 4.508712 5.761353 5.358228 44 H 4.094024 2.295703 6.139560 3.359635 2.079054 45 H 3.531373 3.836879 6.740416 2.705417 2.048342 46 H 4.207488 4.672273 5.544076 2.582967 5.136753 47 H 3.481229 4.401046 6.593438 3.918877 5.940889 48 H 4.619416 3.527802 4.881482 3.307977 5.218764 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482079 6.443344 0.000000 9 N 9.226656 11.342760 7.628481 0.000000 10 C 1.319579 1.359508 5.770124 10.036240 0.000000 11 C 2.201611 1.320761 5.661940 11.376875 2.088952 12 C 2.435770 3.602660 3.348463 10.005712 3.475211 13 C 3.281139 4.363897 2.969617 10.015965 4.256208 14 C 4.615673 5.856862 2.477353 10.048670 5.712436 15 C 5.708993 6.853437 3.164226 10.350409 6.722951 16 C 4.748999 6.427859 1.301754 8.885606 6.008116 17 C 6.099296 8.074721 2.308079 7.753204 7.416357 18 C 5.304603 7.403413 1.381215 6.859983 6.612601 19 C 8.300392 10.467830 6.487942 1.157946 9.191718 20 C 5.693806 7.918942 2.466475 5.385839 6.928490 21 C 6.611529 8.855762 3.731811 4.830907 7.810669 22 C 7.333165 9.587396 4.877085 3.508291 8.431423 23 C 7.243626 9.466407 5.082412 2.596086 8.249689 24 C 6.415920 8.595141 4.250709 3.508461 7.417080 25 C 5.585070 7.778892 2.869290 4.832008 6.711831 26 C 3.966894 4.255785 4.433911 11.371277 4.564696 27 C 4.309450 4.309947 5.216096 11.583684 4.638585 28 C 5.373047 4.838831 6.564552 12.912242 5.451626 29 C 6.065415 5.296592 7.223298 13.976328 6.130124 30 C 5.827482 5.248697 6.683731 13.808651 6.073695 31 C 4.845509 4.745990 5.348107 12.568471 5.338824 32 H 2.099663 2.152073 6.403170 9.774134 1.080750 33 H 3.229925 2.150880 6.134320 12.304616 3.150092 34 H 3.217506 4.979444 1.976960 8.180753 4.341024 35 H 5.108580 6.100738 3.321219 10.943531 6.142662 36 H 6.975667 8.973533 3.350934 7.706432 8.281730 37 H 6.981945 9.175256 4.069052 5.637126 8.205574 38 H 8.167475 10.404930 5.836392 3.487779 9.238033 39 H 6.667279 8.741655 4.893228 3.488135 7.547820 40 H 5.161677 7.248627 2.520740 5.647754 6.258959 41 H 4.109485 4.393232 4.984458 10.807246 4.448870 42 H 7.001845 6.003191 8.298368 14.986526 6.937805 43 H 6.624284 5.926032 7.431454 14.701308 6.846827 44 H 3.264476 3.970737 4.034950 10.905987 4.128857 45 H 2.522228 4.196798 2.734178 9.137008 3.756748 46 H 5.583955 6.872661 2.968135 9.612534 6.585667 47 H 6.624210 7.853815 3.464330 10.531110 7.700263 48 H 6.029491 6.830848 4.169249 11.308403 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340061 1.550131 0.000000 14 C 4.754886 2.547283 1.559951 0.000000 15 C 5.827467 3.914018 2.551087 1.534592 0.000000 16 C 5.435233 2.956878 2.518744 1.506673 2.483358 17 C 7.216365 4.762522 4.810452 3.914174 4.677900 18 C 6.681675 4.355882 4.268418 3.669687 4.344128 19 C 10.416632 8.933534 8.936514 8.922322 9.254524 20 C 7.409508 5.334406 5.286931 4.936465 5.475220 21 C 8.398680 6.367445 6.524049 6.143307 6.765013 22 C 9.285871 7.447339 7.593873 7.342758 7.879331 23 C 9.287217 7.637003 7.628065 7.536792 7.918061 24 C 8.404626 6.804779 6.607475 6.599829 6.859139 25 C 7.419925 5.607620 5.350510 5.236930 5.548518 26 C 3.205166 2.506618 1.523976 2.531177 3.006356 27 C 3.594041 3.568980 2.537009 3.623710 3.675213 28 C 4.222007 4.698987 3.806990 4.768802 4.683467 29 C 4.521127 5.054613 4.348158 5.121301 5.137052 30 C 4.213005 4.367994 3.843131 4.414478 4.679503 31 C 3.557296 3.090509 2.553812 3.112282 3.643271 32 H 3.132580 4.461150 5.181539 6.619166 7.568808 33 H 1.081515 2.856637 3.538432 4.810237 5.840278 34 H 4.351807 2.646201 1.931005 2.508566 3.070556 35 H 4.876036 2.762127 2.165293 1.092967 2.159861 36 H 8.138699 5.719009 5.868388 4.950106 5.679114 37 H 8.633880 6.514759 6.807175 6.304215 7.042339 38 H 10.124739 8.307043 8.553982 8.274178 8.860381 39 H 8.659736 7.269231 6.956587 7.080030 7.201771 40 H 6.866654 5.127164 4.638603 4.612630 4.771399 41 H 3.908477 3.821084 2.739791 3.875013 3.818866 42 H 5.344763 6.099648 5.431097 6.173065 6.106082 43 H 4.865557 5.044487 4.688205 5.085153 5.396689 44 H 2.735434 1.091195 2.189015 2.810152 4.234038 45 H 3.311901 1.091435 2.178565 2.765689 4.189234 46 H 6.002346 4.198431 2.770032 2.164948 1.092005 47 H 6.785661 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239754 2.812238 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024198 2.501918 3.721187 1.401068 22 C 5.973097 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539945 4.939427 3.765123 2.454939 2.421185 25 C 4.155741 3.758943 2.487256 3.722055 1.400473 26 C 3.861004 6.236258 5.758571 10.318909 6.777138 27 C 4.886594 7.252281 6.584912 10.595249 7.417061 28 C 6.136644 8.537549 7.934974 11.942422 8.798402 29 C 6.574808 8.974372 8.560384 12.966984 9.573349 30 C 5.854583 8.179595 7.946958 12.749745 9.092333 31 C 4.506720 6.814237 6.585726 11.490161 7.752055 32 H 6.804139 8.042600 7.147511 9.022889 7.256882 33 H 5.687864 7.593067 7.199478 11.312905 8.078850 34 H 2.488026 4.243592 3.227798 7.126641 3.828781 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818142 2.734787 2.724680 4.588540 2.160855 38 H 6.861839 5.068299 4.649363 2.673666 3.405600 39 H 6.185305 5.879675 4.636446 2.673585 3.405832 40 H 3.776384 4.027537 2.685848 4.597476 2.150748 41 H 4.924709 7.180027 6.336570 9.862503 6.983309 42 H 7.639927 10.041112 9.638478 13.991996 10.646734 43 H 6.488475 8.720478 8.631210 13.624336 9.850675 44 H 3.342562 5.069276 4.941301 9.816947 6.063110 45 H 2.572009 3.923558 3.506241 8.053319 4.429957 46 H 2.756918 4.791081 4.173841 8.553377 5.068232 47 H 2.695008 4.494724 4.395677 9.426606 5.580984 48 H 3.437686 5.711745 5.399016 10.228886 6.520742 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038033 9.086326 9.047953 7.954710 6.739823 27 C 8.738523 9.656439 9.421634 8.214847 7.122594 28 C 10.120439 11.042305 10.789782 9.564618 8.492877 29 C 10.854569 11.875518 11.751698 10.584804 9.432911 30 C 10.305526 11.423895 11.461390 10.390642 9.153061 31 C 8.942638 10.082184 10.175402 9.153649 7.886742 32 H 8.057308 8.513192 8.222660 7.434781 6.917473 33 H 9.090610 10.065544 10.130627 9.236285 8.169423 34 H 5.154200 6.040907 5.872245 4.756077 3.572916 35 H 6.798312 8.069827 8.394565 7.545696 6.169640 36 H 2.924811 4.245397 5.261252 5.280180 4.283846 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325989 9.129231 8.760769 7.498917 6.507933 42 H 11.933850 12.945188 12.795225 11.608946 10.477297 43 H 11.013731 12.184160 12.307331 11.285684 10.016075 44 H 7.009818 8.170641 8.489947 7.733043 6.498122 45 H 5.365351 6.456636 6.742011 6.029540 4.847073 46 H 6.425022 7.410661 7.279896 6.124859 4.893496 47 H 6.780311 7.933969 8.075641 7.110532 5.798294 48 H 7.825457 8.926261 8.915573 7.805005 6.523218 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386378 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381536 2.718915 2.393321 1.384768 32 H 5.532169 5.462005 6.242870 7.012822 7.067966 33 H 3.045909 3.541840 3.909854 3.885638 3.429390 34 H 3.199680 3.616848 5.002720 5.884060 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287318 8.326279 9.605115 10.008579 9.167334 37 H 8.326592 9.165900 10.529915 11.147984 10.475216 38 H 10.060311 10.675442 12.061559 12.863399 12.365169 39 H 8.191156 8.269029 9.570614 10.685203 10.631345 40 H 5.930251 6.197208 7.547933 8.539874 8.353092 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918366 4.970057 4.035700 45 H 3.457270 4.471157 5.688350 6.113938 5.417756 46 H 3.347296 3.693906 4.799846 5.516131 5.289566 47 H 4.007520 4.730846 5.656451 5.989890 5.435212 48 H 2.667811 3.178181 3.938532 4.280689 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434303 4.969841 4.927914 0.000000 35 H 2.796883 7.125155 4.719164 3.514306 0.000000 36 H 7.806048 8.863854 8.517250 5.284328 5.202043 37 H 9.093718 8.522224 9.255419 5.683253 6.805676 38 H 11.009825 9.281882 10.905748 7.064980 8.938921 39 H 9.467064 7.470106 9.522476 5.036791 8.088373 40 H 7.143092 6.523001 7.582694 2.782145 5.628254 41 H 3.371854 5.124214 4.131587 3.185918 4.516426 42 H 3.388285 7.770974 4.647654 6.937097 6.028660 43 H 2.134573 7.861054 3.941257 6.556686 4.534350 44 H 2.800192 5.165191 2.693357 3.631612 2.579423 45 H 4.099314 4.605138 3.798214 2.526684 3.094744 46 H 4.288232 7.320804 6.178258 2.622825 3.062951 47 H 4.441885 8.546469 6.759161 3.892461 2.514696 48 H 3.111376 7.776527 5.647429 3.724584 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304498 0.000000 38 H 4.709026 2.464097 0.000000 39 H 6.294605 4.960210 4.302439 0.000000 40 H 4.753926 4.298273 4.959765 2.479108 0.000000 41 H 8.256798 8.866029 10.171209 7.448388 5.535037 42 H 11.070793 12.231067 13.937420 11.670316 9.564925 43 H 9.656348 11.097741 13.092235 11.580621 9.260383 44 H 5.955211 7.009379 8.973268 8.261425 6.070417 45 H 4.829189 5.475301 7.278091 6.601216 4.538609 46 H 5.804314 6.860688 8.437842 6.352966 4.008928 47 H 5.388546 6.968598 8.867199 7.527284 5.132904 48 H 6.710732 8.105307 9.917947 8.070446 5.680400 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485549 5.967391 4.507336 0.000000 45 H 4.552387 7.169373 6.067000 1.778024 0.000000 46 H 3.522393 6.479082 6.126364 4.755356 4.377982 47 H 4.895802 6.910311 6.019850 4.914844 4.848752 48 H 3.518346 5.183180 4.621494 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865774803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000031 0.000030 -0.000033 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2967 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3131 1481. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000051 -0.000002886 -0.000001193 2 9 -0.000000912 -0.000001407 -0.000000264 3 9 0.000001091 0.000002791 0.000000808 4 8 0.000000549 0.000000613 0.000000321 5 7 -0.000001487 0.000000822 0.000000675 6 7 -0.000002121 0.000001112 0.000001214 7 7 -0.000002787 0.000002173 0.000001577 8 7 0.000000548 -0.000000915 -0.000000530 9 7 0.000001370 0.000001256 0.000000230 10 6 -0.000002863 0.000002334 0.000001561 11 6 -0.000002536 0.000001286 0.000001300 12 6 -0.000001646 -0.000000390 0.000000370 13 6 -0.000000224 0.000000202 -0.000000018 14 6 0.000000476 -0.000001136 -0.000000663 15 6 0.000001845 -0.000000778 -0.000000787 16 6 0.000000503 -0.000001565 -0.000000734 17 6 0.000000118 -0.000002600 -0.000001101 18 6 0.000000490 -0.000001466 -0.000000710 19 6 0.000001012 0.000000843 -0.000000066 20 6 0.000000642 -0.000000887 -0.000000599 21 6 0.000000181 -0.000001400 -0.000000580 22 6 0.000000366 -0.000000846 -0.000000393 23 6 0.000001042 0.000000213 -0.000000242 24 6 0.000001438 0.000000706 0.000000035 25 6 0.000001137 0.000000232 -0.000000290 26 6 -0.000000123 0.000000420 0.000000181 27 6 0.000000546 0.000001416 0.000000330 28 6 0.000000413 0.000001775 0.000000769 29 6 0.000000031 0.000001177 0.000000404 30 6 -0.000000376 0.000000090 0.000000083 31 6 -0.000000565 -0.000000344 0.000000137 32 1 -0.000002798 0.000002886 0.000001910 33 1 -0.000002529 0.000000773 0.000000981 34 1 0.000000517 0.000000632 0.000000082 35 1 0.000000101 -0.000001736 -0.000000769 36 1 0.000000049 -0.000003217 -0.000001324 37 1 -0.000000242 -0.000002240 -0.000000835 38 1 0.000000062 -0.000001241 -0.000000527 39 1 0.000001824 0.000001600 0.000000134 40 1 0.000001527 0.000000587 -0.000000163 41 1 0.000000829 0.000001966 0.000000566 42 1 0.000000091 0.000001445 0.000000571 43 1 -0.000000814 -0.000000478 0.000000034 44 1 -0.000001820 -0.000000887 0.000000178 45 1 -0.000001386 -0.000000501 0.000000123 46 1 0.000002214 -0.000000225 -0.000000704 47 1 0.000002248 -0.000001598 -0.000001285 48 1 0.000001920 -0.000000609 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003217 RMS 0.000001230 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 0.000000058 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 61 DE= 2.82D-11 DEPred=-6.91D-11 R=-4.08D-01 Trust test=-4.08D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00148 0.00267 0.00347 0.00434 0.00592 Eigenvalues --- 0.00726 0.00983 0.01080 0.01520 0.01645 Eigenvalues --- 0.01748 0.01813 0.01917 0.02070 0.02101 Eigenvalues --- 0.02149 0.02158 0.02184 0.02197 0.02204 Eigenvalues --- 0.02210 0.02213 0.02225 0.02234 0.02248 Eigenvalues --- 0.02259 0.02267 0.02290 0.02314 0.02402 Eigenvalues --- 0.02494 0.02697 0.02827 0.03673 0.04516 Eigenvalues --- 0.04837 0.04992 0.05151 0.05499 0.05564 Eigenvalues --- 0.05666 0.05944 0.06736 0.07012 0.07578 Eigenvalues --- 0.07793 0.08505 0.08737 0.09445 0.12742 Eigenvalues --- 0.14680 0.15603 0.15818 0.15887 0.15982 Eigenvalues --- 0.15985 0.15993 0.15998 0.16001 0.16005 Eigenvalues --- 0.16012 0.16046 0.16353 0.17787 0.17965 Eigenvalues --- 0.19159 0.20054 0.21302 0.22022 0.22155 Eigenvalues --- 0.22571 0.22971 0.23118 0.23678 0.24034 Eigenvalues --- 0.24356 0.24672 0.24790 0.24858 0.24971 Eigenvalues --- 0.25145 0.25213 0.25914 0.26438 0.26935 Eigenvalues --- 0.27816 0.29328 0.30276 0.30680 0.31002 Eigenvalues --- 0.33323 0.33757 0.34481 0.34525 0.34654 Eigenvalues --- 0.34672 0.34726 0.34971 0.35384 0.35485 Eigenvalues --- 0.35492 0.35542 0.35558 0.35580 0.35639 Eigenvalues --- 0.35767 0.35939 0.36226 0.36282 0.37920 Eigenvalues --- 0.38721 0.39449 0.39886 0.41965 0.42530 Eigenvalues --- 0.43019 0.43873 0.45682 0.45867 0.46380 Eigenvalues --- 0.46850 0.46962 0.47259 0.47364 0.47600 Eigenvalues --- 0.48086 0.49554 0.50150 0.51754 0.52565 Eigenvalues --- 0.53374 0.53790 0.54136 0.56185 0.60105 Eigenvalues --- 0.64978 0.67986 1.29710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.53270508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78747 0.21253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 -0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 -0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 0.00000 1.91242 A22 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 -0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 -0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 -0.00000 0.00000 0.00000 1.91077 A31 1.90977 0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A38 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 -0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -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 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.152459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962959 7.948329 6.665653 2 9 0 -2.010531 10.803483 2.889459 3 9 0 2.351592 9.527652 -0.056465 4 8 0 1.107009 8.410742 4.443510 5 7 0 1.133749 11.171704 5.057068 6 7 0 2.183336 10.902718 5.859232 7 7 0 2.699744 12.558023 4.411447 8 7 0 -0.483230 7.355959 6.490841 9 7 0 3.712833 4.223738 12.038450 10 6 0 3.095136 11.758166 5.437194 11 6 0 1.460165 12.154686 4.198904 12 6 0 -0.086823 10.393305 5.138226 13 6 0 -0.044895 9.172980 4.183263 14 6 0 -1.330326 8.308388 4.366556 15 6 0 -1.303924 7.079803 3.447396 16 6 0 -1.463450 7.861277 5.799187 17 6 0 -2.194611 7.256431 8.036318 18 6 0 -0.876038 7.013186 7.769889 19 6 0 2.938073 4.697180 11.319813 20 6 0 0.107406 6.424091 8.696803 21 6 0 -0.143041 6.371292 10.074294 22 6 0 0.779565 5.802823 10.938210 23 6 0 1.975698 5.284871 10.427233 24 6 0 2.242324 5.339635 9.054882 25 6 0 1.310066 5.907196 8.199052 26 6 0 0.061694 9.664239 2.744581 27 6 0 1.175942 9.352370 1.966555 28 6 0 1.266825 9.841261 0.672427 29 6 0 0.287972 10.639849 0.103561 30 6 0 -0.828560 10.956991 0.870738 31 6 0 -0.919292 10.467346 2.162868 32 1 0 4.075997 11.811341 5.887866 33 1 0 0.771400 12.538902 3.458866 34 1 0 0.972245 7.973972 5.304238 35 1 0 -2.195426 8.928848 4.119153 36 1 0 -2.751091 7.052156 8.938957 37 1 0 -1.057128 6.791683 10.479506 38 1 0 0.584314 5.765090 12.003824 39 1 0 3.171237 4.936894 8.667224 40 1 0 1.505671 5.947061 7.133788 41 1 0 1.965950 8.735305 2.374561 42 1 0 0.401516 11.001120 -0.911384 43 1 0 -1.627583 11.577887 0.483157 44 1 0 -0.935377 11.038207 4.904207 45 1 0 -0.170931 10.053459 6.171986 46 1 0 -0.416189 6.479060 3.655985 47 1 0 -2.191962 6.465896 3.611664 48 1 0 -1.283453 7.386411 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828940 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660084 4.226031 4.800652 0.000000 5 N 5.455337 3.836744 5.507655 2.828441 0.000000 6 N 5.988579 5.139836 6.075738 3.061486 1.348130 7 N 7.641787 5.251813 5.409861 4.442721 2.188846 8 N 2.555487 5.214213 7.457861 2.798748 4.385229 9 N 9.343754 12.639382 13.276726 9.055630 10.181631 10 C 7.261163 5.785344 5.975646 4.018122 2.082180 11 C 6.583488 3.947927 5.079775 3.768511 1.345083 12 C 4.072235 2.987616 5.803450 2.416283 1.449926 13 C 4.022080 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723427 3.830976 5.624216 2.928521 5.027618 16 C 1.734033 4.174013 7.184707 2.957537 4.272599 17 C 1.716917 6.253448 9.556126 5.014120 5.939973 18 C 2.539502 6.282676 8.831306 4.117091 5.356484 19 C 8.188611 11.525905 12.373242 8.026635 9.186785 20 C 3.984471 7.575617 9.554484 4.799634 6.069669 21 C 4.696575 8.646021 10.900371 6.117819 7.060220 22 C 6.071608 9.877936 11.714457 7.006396 7.971083 23 C 6.755281 10.156925 11.315936 6.806660 8.012637 24 C 6.293542 9.271075 10.028363 5.655562 7.157128 25 C 4.977577 7.949324 9.074472 4.518082 6.133367 26 C 5.240962 2.369173 3.620518 2.355908 2.961309 27 C 6.417425 3.620924 2.346378 2.650796 3.586506 28 C 7.575818 4.072120 1.344007 4.036458 4.583979 29 C 7.802172 3.615401 2.349706 4.947211 5.053260 30 C 6.869407 2.344324 3.607781 4.795260 4.628403 31 C 5.549513 1.353413 4.062899 3.679245 3.617664 32 H 8.066890 6.859449 6.597263 4.739739 3.123490 33 H 6.730696 3.327918 4.891031 4.257213 2.134192 34 H 4.164125 4.768044 5.749231 0.974567 3.211333 35 H 2.834640 2.249575 6.202397 3.358529 4.122316 36 H 2.452739 7.156627 10.634053 6.077806 6.865254 37 H 4.417635 8.637843 11.406647 6.613478 7.306666 38 H 6.770949 10.732673 12.756595 8.026894 8.819908 39 H 7.120631 9.728831 9.891897 5.845375 7.487151 40 H 4.918625 7.345940 8.076878 3.669639 5.634535 41 H 6.582320 4.511638 2.585811 2.263553 3.718123 42 H 8.834632 4.505934 2.589361 5.990215 6.015620 43 H 7.292474 2.556686 4.508712 5.761354 5.358227 44 H 4.094035 2.295704 6.139560 3.359635 2.079055 45 H 3.531388 3.836879 6.740415 2.705416 2.048341 46 H 4.207481 4.672271 5.544078 2.582968 5.136754 47 H 3.481220 4.401040 6.593437 3.918877 5.940889 48 H 4.619412 3.527798 4.881480 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482076 6.443343 0.000000 9 N 9.226639 11.342744 7.628481 0.000000 10 C 1.319579 1.359508 5.770122 10.036222 0.000000 11 C 2.201611 1.320761 5.661939 11.376860 2.088952 12 C 2.435769 3.602661 3.348459 10.005701 3.475211 13 C 3.281140 4.363900 2.969616 10.015962 4.256210 14 C 4.615674 5.856865 2.477354 10.048671 5.712438 15 C 5.708994 6.853440 3.164231 10.350419 6.722954 16 C 4.749001 6.427863 1.301753 8.885607 6.008119 17 C 6.099306 8.074731 2.308079 7.753205 7.416367 18 C 5.304606 7.403416 1.381215 6.859983 6.612604 19 C 8.300378 10.467816 6.487942 1.157946 9.191703 20 C 5.693803 7.918940 2.466475 5.385839 6.928488 21 C 6.611550 8.855783 3.731814 4.830907 7.810692 22 C 7.333179 9.587411 4.877087 3.508290 8.431439 23 C 7.243614 9.466396 5.082412 2.596086 8.249677 24 C 6.415883 8.595106 4.250707 3.508462 7.417041 25 C 5.585033 7.778859 2.869287 4.832008 6.711795 26 C 3.966894 4.255789 4.433911 11.371275 4.564698 27 C 4.309450 4.309951 5.216097 11.583685 4.638588 28 C 5.373047 4.838835 6.564553 12.912242 5.451628 29 C 6.065415 5.296595 7.223298 13.976328 6.130126 30 C 5.827481 5.248700 6.683730 13.808648 6.073697 31 C 4.845509 4.745994 5.348106 12.568467 5.338826 32 H 2.099663 2.152073 6.403168 9.774114 1.080750 33 H 3.229925 2.150880 6.134319 12.304603 3.150092 34 H 3.217501 4.979442 1.976961 8.180751 4.341021 35 H 5.108580 6.100740 3.321219 10.943530 6.142664 36 H 6.975679 8.973545 3.350934 7.706434 8.281742 37 H 6.981987 9.175298 4.069056 5.637125 8.205618 38 H 8.167503 10.404959 5.836394 3.487778 9.238064 39 H 6.667220 8.741598 4.893225 3.488135 7.547757 40 H 5.161614 7.248570 2.520734 5.647754 6.258896 41 H 4.109486 4.393237 4.984460 10.807248 4.448873 42 H 7.001844 6.003193 8.298368 14.986526 6.937806 43 H 6.624284 5.926034 7.431452 14.701304 6.846828 44 H 3.264475 3.970737 4.034946 10.905974 4.128856 45 H 2.522226 4.196797 2.734174 9.136995 3.756746 46 H 5.583957 6.872666 2.968140 9.612546 6.585672 47 H 6.624212 7.853817 3.464337 10.531125 7.700265 48 H 6.029489 6.830848 4.169252 11.308412 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827469 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956879 2.518744 1.506673 2.483358 17 C 7.216374 4.762530 4.810455 3.914174 4.677897 18 C 6.681678 4.355883 4.268419 3.669688 4.344131 19 C 10.416620 8.933524 8.936511 8.922323 9.254533 20 C 7.409506 5.334403 5.286930 4.936465 5.475224 21 C 8.398698 6.367458 6.524058 6.143311 6.765014 22 C 9.285884 7.447347 7.593880 7.342761 7.879334 23 C 9.287207 7.636994 7.628063 7.536794 7.918069 24 C 8.404595 6.804756 6.607464 6.599828 6.859151 25 C 7.419896 5.607596 5.350498 5.236928 5.548530 26 C 3.205168 2.506618 1.523976 2.531176 3.006355 27 C 3.594042 3.568980 2.537009 3.623710 3.675212 28 C 4.222008 4.698986 3.806990 4.768802 4.683466 29 C 4.521128 5.054612 4.348157 5.121301 5.137051 30 C 4.213006 4.367994 3.843130 4.414477 4.679501 31 C 3.557299 3.090509 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181541 6.619168 7.568810 33 H 1.081515 2.856638 3.538434 4.810238 5.840279 34 H 4.351804 2.646197 1.931005 2.508569 3.070561 35 H 4.876037 2.762128 2.165293 1.092967 2.159861 36 H 8.138710 5.719017 5.868392 4.950106 5.679111 37 H 8.633918 6.514787 6.807193 6.304221 7.042336 38 H 10.124764 8.307060 8.553993 8.274182 8.860382 39 H 8.659687 7.269196 6.956568 7.080027 7.201786 40 H 6.866603 5.127123 4.638578 4.612626 4.771416 41 H 3.908479 3.821084 2.739792 3.875014 3.818866 42 H 5.344763 6.099647 5.431097 6.173065 6.106081 43 H 4.865558 5.044486 4.688204 5.085151 5.396686 44 H 2.735434 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002349 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861004 6.236260 5.758572 10.318907 6.777138 27 C 4.886595 7.252283 6.584914 10.595250 7.417062 28 C 6.136644 8.537551 7.934976 11.942423 8.798404 29 C 6.574808 8.974373 8.560385 12.966983 9.573350 30 C 5.854583 8.179596 7.946958 12.749742 9.092333 31 C 4.506720 6.814238 6.585726 11.490158 7.752053 32 H 6.804142 8.042611 7.147514 9.022871 7.256880 33 H 5.687866 7.593075 7.199480 11.312893 8.078848 34 H 2.488028 4.243596 3.227801 7.126639 3.828782 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734781 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673666 3.405600 39 H 6.185303 5.879679 4.636446 2.673585 3.405832 40 H 3.776382 4.027542 2.685849 4.597476 2.150748 41 H 4.924710 7.180030 6.336573 9.862505 6.983312 42 H 7.639927 10.041113 9.638479 13.991997 10.646735 43 H 6.488474 8.720478 8.631210 13.624333 9.850674 44 H 3.342564 5.069282 4.941301 9.816936 6.063105 45 H 2.572012 3.923568 3.506242 8.053307 4.429953 46 H 2.756918 4.791076 4.173843 8.553387 5.068237 47 H 2.695009 4.494721 4.395682 9.426620 5.580992 48 H 3.437686 5.711743 5.399018 10.228893 6.520746 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038042 9.086333 9.047951 7.954700 6.739812 27 C 8.738533 9.656448 9.421635 8.214839 7.122585 28 C 10.120450 11.042314 10.789783 9.564611 8.492869 29 C 10.854578 11.875526 11.751698 10.584796 9.432903 30 C 10.305534 11.423901 11.461388 10.390632 9.153051 31 C 8.942645 10.082189 10.175399 9.153638 7.886731 32 H 8.057332 8.513210 8.222647 7.434738 6.917434 33 H 9.090627 10.065556 10.130618 9.236257 8.169397 34 H 5.154210 6.040915 5.872244 4.756065 3.572902 35 H 6.798314 8.069829 8.394564 7.545693 6.169637 36 H 2.924806 4.245394 5.261254 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326001 9.129242 8.760772 7.498910 6.507925 42 H 11.933859 12.945196 12.795225 11.608939 10.477289 43 H 11.013737 12.184164 12.307328 11.285674 10.016064 44 H 7.009828 8.170647 8.489938 7.733020 6.498099 45 H 5.365365 6.456643 6.742001 6.029513 4.847045 46 H 6.425023 7.410664 7.279905 6.124873 4.893510 47 H 6.780310 7.933972 8.075654 7.110554 5.798316 48 H 7.825458 8.926264 8.915580 7.805015 6.523227 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532172 5.462008 6.242873 7.012824 7.067968 33 H 3.045911 3.541840 3.909854 3.885637 3.429391 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287320 8.326281 9.605117 10.008580 9.167335 37 H 8.326609 9.165918 10.529933 11.148001 10.475231 38 H 10.060323 10.675456 12.061573 12.863412 12.365180 39 H 8.191139 8.269013 9.570599 10.685187 10.631328 40 H 5.930230 6.197188 7.547915 8.539856 8.353073 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918366 4.970057 4.035700 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693908 4.799848 5.516133 5.289567 47 H 4.007517 4.730844 5.656448 5.989887 5.435207 48 H 2.667807 3.178178 3.938529 4.280687 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374547 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969839 4.927912 0.000000 35 H 2.796882 7.125157 4.719166 3.514307 0.000000 36 H 7.806049 8.863867 8.517260 5.284331 5.202043 37 H 9.093733 8.522271 9.255454 5.683270 6.805681 38 H 11.009835 9.281916 10.905771 7.064991 8.938924 39 H 9.467047 7.470036 9.522433 5.036773 8.088369 40 H 7.143072 6.522935 7.582649 2.782115 5.628249 41 H 3.371854 5.124218 4.131587 3.185920 4.516426 42 H 3.388285 7.770976 4.647653 6.937098 6.028659 43 H 2.134573 7.861056 3.941258 6.556686 4.534349 44 H 2.800193 5.165190 2.693359 3.631608 2.579424 45 H 4.099314 4.605135 3.798214 2.526678 3.094746 46 H 4.288232 7.320809 6.178260 2.622833 3.062951 47 H 4.441881 8.546472 6.759161 3.892468 2.514694 48 H 3.111372 7.776527 5.647427 3.724587 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304484 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753934 4.298273 4.959765 2.479107 0.000000 41 H 8.256801 8.866048 10.171225 7.448373 5.535017 42 H 11.070794 12.231083 13.937433 11.670301 9.564909 43 H 9.656348 11.097755 13.092245 11.580605 9.260366 44 H 5.955219 7.009405 8.973282 8.261392 6.070380 45 H 4.829200 5.475332 7.278107 6.601177 4.538564 46 H 5.804309 6.860684 8.437843 6.352985 4.008950 47 H 5.388541 6.968590 8.867197 7.527313 5.132936 48 H 6.710729 8.105306 9.917948 8.070458 5.680413 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479084 6.126364 4.755358 4.377984 47 H 4.895801 6.910308 6.019845 4.914844 4.848755 48 H 3.518343 5.183178 4.621491 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865475564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000009 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2271. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2938 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 545 166. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000008 -0.000002868 -0.000001215 2 9 -0.000000998 -0.000001315 -0.000000240 3 9 0.000000966 0.000002818 0.000000915 4 8 0.000000494 0.000000841 0.000000200 5 7 -0.000002053 0.000000738 0.000000743 6 7 -0.000002005 0.000001344 0.000001195 7 7 -0.000002895 0.000002070 0.000001708 8 7 0.000000526 -0.000000908 -0.000000453 9 7 0.000001272 0.000001271 0.000000145 10 6 -0.000002542 0.000002302 0.000001519 11 6 -0.000002468 0.000001200 0.000001192 12 6 -0.000001400 -0.000000308 0.000000245 13 6 -0.000000170 -0.000000027 0.000000144 14 6 0.000000556 -0.000001074 -0.000000589 15 6 0.000001806 -0.000000896 -0.000000845 16 6 0.000000496 -0.000001558 -0.000000693 17 6 0.000000246 -0.000002610 -0.000001107 18 6 0.000000492 -0.000001453 -0.000000793 19 6 0.000001284 0.000000727 0.000000150 20 6 0.000000610 -0.000000884 -0.000000530 21 6 0.000000232 -0.000001390 -0.000000694 22 6 0.000000307 -0.000000776 -0.000000410 23 6 0.000000903 0.000000272 -0.000000229 24 6 0.000001359 0.000000735 -0.000000197 25 6 0.000001160 0.000000194 -0.000000222 26 6 -0.000000030 0.000000324 0.000000258 27 6 0.000000636 0.000001401 0.000000330 28 6 0.000000427 0.000001869 0.000000530 29 6 0.000000084 0.000001085 0.000000515 30 6 -0.000000348 0.000000054 0.000000060 31 6 -0.000000615 -0.000000160 -0.000000066 32 1 -0.000002781 0.000002890 0.000001947 33 1 -0.000002558 0.000000784 0.000001016 34 1 0.000000463 0.000000532 0.000000095 35 1 0.000000094 -0.000001702 -0.000000746 36 1 0.000000038 -0.000003212 -0.000001330 37 1 -0.000000235 -0.000002189 -0.000000821 38 1 0.000000093 -0.000001213 -0.000000503 39 1 0.000001827 0.000001539 0.000000155 40 1 0.000001514 0.000000545 -0.000000162 41 1 0.000000840 0.000001969 0.000000604 42 1 0.000000091 0.000001434 0.000000600 43 1 -0.000000818 -0.000000497 0.000000048 44 1 -0.000001843 -0.000000886 0.000000126 45 1 -0.000001453 -0.000000573 0.000000171 46 1 0.000002228 -0.000000203 -0.000000690 47 1 0.000002249 -0.000001616 -0.000001275 48 1 0.000001910 -0.000000620 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003212 RMS 0.000001226 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 0.000000042 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 62 DE= -2.05D-11 DEPred=-1.15D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00137 0.00258 0.00271 0.00375 0.00565 Eigenvalues --- 0.00724 0.00973 0.01074 0.01474 0.01646 Eigenvalues --- 0.01750 0.01813 0.01912 0.02071 0.02102 Eigenvalues --- 0.02149 0.02157 0.02183 0.02197 0.02204 Eigenvalues --- 0.02210 0.02212 0.02225 0.02234 0.02247 Eigenvalues --- 0.02259 0.02267 0.02284 0.02295 0.02399 Eigenvalues --- 0.02494 0.02666 0.02826 0.03655 0.04527 Eigenvalues --- 0.04884 0.04952 0.05139 0.05487 0.05566 Eigenvalues --- 0.05663 0.05942 0.06751 0.07010 0.07376 Eigenvalues --- 0.07769 0.08511 0.08724 0.09430 0.12738 Eigenvalues --- 0.14757 0.15569 0.15814 0.15914 0.15984 Eigenvalues --- 0.15986 0.15994 0.15999 0.16002 0.16007 Eigenvalues --- 0.16012 0.16052 0.16362 0.17780 0.18096 Eigenvalues --- 0.19093 0.20027 0.21366 0.22014 0.22202 Eigenvalues --- 0.22718 0.22964 0.23114 0.23655 0.24035 Eigenvalues --- 0.24388 0.24692 0.24795 0.24890 0.24966 Eigenvalues --- 0.25164 0.25245 0.25909 0.26412 0.27024 Eigenvalues --- 0.27781 0.29312 0.30239 0.30645 0.30965 Eigenvalues --- 0.33324 0.33824 0.34474 0.34545 0.34638 Eigenvalues --- 0.34661 0.34762 0.34979 0.35391 0.35485 Eigenvalues --- 0.35493 0.35539 0.35557 0.35583 0.35627 Eigenvalues --- 0.35764 0.35951 0.36224 0.36259 0.37594 Eigenvalues --- 0.38664 0.39440 0.40020 0.41952 0.42548 Eigenvalues --- 0.43220 0.43841 0.45789 0.45912 0.46365 Eigenvalues --- 0.46763 0.46905 0.47230 0.47301 0.47633 Eigenvalues --- 0.48083 0.49505 0.50050 0.50837 0.52540 Eigenvalues --- 0.53358 0.53769 0.54151 0.56133 0.60119 Eigenvalues --- 0.64977 0.68285 1.29882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-3.30884310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36917897D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86842 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.895266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962941 7.948367 6.665663 2 9 0 -2.010536 10.803465 2.889450 3 9 0 2.351613 9.527672 -0.056452 4 8 0 1.107019 8.410755 4.443519 5 7 0 1.133725 11.171723 5.057066 6 7 0 2.183319 10.902751 5.859227 7 7 0 2.699698 12.558067 4.411444 8 7 0 -0.483226 7.355944 6.490837 9 7 0 3.712813 4.223680 12.038440 10 6 0 3.095105 11.758214 5.437188 11 6 0 1.460125 12.154713 4.198903 12 6 0 -0.086835 10.393308 5.138225 13 6 0 -0.044890 9.172982 4.183264 14 6 0 -1.330314 8.308378 4.366553 15 6 0 -1.303893 7.079788 3.447400 16 6 0 -1.463441 7.861275 5.799186 17 6 0 -2.194596 7.256467 8.036329 18 6 0 -0.876030 7.013192 7.769892 19 6 0 2.938059 4.697134 11.319805 20 6 0 0.107409 6.424085 8.696803 21 6 0 -0.143007 6.371348 10.074302 22 6 0 0.779593 5.802867 10.938216 23 6 0 1.975688 5.284839 10.427228 24 6 0 2.242283 5.339541 9.054868 25 6 0 1.310031 5.907116 8.199041 26 6 0 0.061700 9.664240 2.744582 27 6 0 1.175955 9.352380 1.966562 28 6 0 1.266839 9.841271 0.672434 29 6 0 0.287982 10.639849 0.103562 30 6 0 -0.828557 10.956981 0.870733 31 6 0 -0.919291 10.467337 2.162863 32 1 0 4.075967 11.811401 5.887857 33 1 0 0.771352 12.538920 3.458869 34 1 0 0.972253 7.973977 5.304242 35 1 0 -2.195419 8.928827 4.119141 36 1 0 -2.751071 7.052211 8.938975 37 1 0 -1.057064 6.791799 10.479521 38 1 0 0.584367 5.765181 12.003837 39 1 0 3.171168 4.936741 8.667202 40 1 0 1.505611 5.946934 7.133771 41 1 0 1.965967 8.735324 2.374572 42 1 0 0.401527 11.001120 -0.911383 43 1 0 -1.627584 11.577868 0.483148 44 1 0 -0.935398 11.038197 4.904204 45 1 0 -0.170939 10.053462 6.171986 46 1 0 -0.416154 6.479054 3.655999 47 1 0 -2.191927 6.465874 3.611664 48 1 0 -1.283415 7.386390 2.399220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828917 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660076 4.226031 4.800652 0.000000 5 N 5.455299 3.836737 5.507651 2.828444 0.000000 6 N 5.988548 5.139830 6.075724 3.061485 1.348130 7 N 7.641748 5.251800 5.409857 4.442729 2.188846 8 N 2.555487 5.214217 7.457863 2.798753 4.385248 9 N 9.343753 12.639395 13.276732 9.055638 10.181679 10 C 7.261130 5.785334 5.975632 4.018126 2.082180 11 C 6.583446 3.947914 5.079778 3.768519 1.345083 12 C 4.072196 2.987615 5.803450 2.416282 1.449926 13 C 4.022065 2.862899 4.883056 1.405567 2.479442 14 C 2.842708 2.978253 5.882707 2.440696 3.840188 15 C 3.723451 3.830982 5.624220 2.928519 5.027618 16 C 1.734032 4.174010 7.184707 2.957537 4.272597 17 C 1.716917 6.253434 9.556124 5.014113 5.939946 18 C 2.539502 6.282673 8.831305 4.117089 5.356484 19 C 8.188611 11.525916 12.373247 8.026643 9.186829 20 C 3.984471 7.575619 9.554485 4.799636 6.069685 21 C 4.696577 8.646006 10.900353 6.117799 7.060192 22 C 6.071609 9.877927 11.714443 7.006382 7.971070 23 C 6.755280 10.156934 11.315940 6.806666 8.012674 24 C 6.293539 9.271101 10.028388 5.655592 7.157211 25 C 4.977574 7.949349 9.074497 4.518116 6.133448 26 C 5.240949 2.369173 3.620518 2.355908 2.961305 27 C 6.417419 3.620925 2.346378 2.650797 3.586503 28 C 7.575811 4.072120 1.344007 4.036459 4.583974 29 C 7.802162 3.615401 2.349706 4.947212 5.053253 30 C 6.869393 2.344325 3.607781 4.795260 4.628396 31 C 5.549497 1.353413 4.062899 3.679246 3.617657 32 H 8.066860 6.859439 6.597244 4.739742 3.123490 33 H 6.730650 3.327904 4.891046 4.257223 2.134192 34 H 4.164117 4.768045 5.749230 0.974567 3.211348 35 H 2.834637 2.249575 6.202394 3.358529 4.122316 36 H 2.452740 7.156609 10.634050 6.077799 6.865220 37 H 4.417638 8.637810 11.406613 6.613441 7.306594 38 H 6.770952 10.732654 12.756570 8.026869 8.819870 39 H 7.120627 9.728870 9.891939 5.845424 7.487273 40 H 4.918619 7.345981 8.076925 3.669707 5.634663 41 H 6.582317 4.511638 2.585811 2.263554 3.718123 42 H 8.834623 4.505934 2.589361 5.990215 6.015613 43 H 7.292458 2.556686 4.508712 5.761354 5.358219 44 H 4.093986 2.295704 6.139564 3.359635 2.079054 45 H 3.531348 3.836882 6.740413 2.705413 2.048342 46 H 4.207503 4.672278 5.544088 2.582966 5.136755 47 H 3.481258 4.401044 6.593440 3.918876 5.940889 48 H 4.619433 3.527808 4.881480 3.307969 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482101 6.443365 0.000000 9 N 9.226701 11.342815 7.628481 0.000000 10 C 1.319579 1.359508 5.770148 10.036298 0.000000 11 C 2.201611 1.320761 5.661957 11.376916 2.088952 12 C 2.435770 3.602660 3.348472 10.005728 3.475211 13 C 3.281138 4.363901 2.969622 10.015973 4.256209 14 C 4.615676 5.856865 2.477352 10.048669 5.712439 15 C 5.708992 6.853441 3.164216 10.350394 6.722953 16 C 4.749004 6.427862 1.301754 8.885606 6.008121 17 C 6.099286 8.074705 2.308079 7.753204 7.416346 18 C 5.304613 7.403420 1.381215 6.859983 6.612613 19 C 8.300435 10.467880 6.487942 1.157946 9.191773 20 C 5.693829 7.918964 2.466474 5.385839 6.928517 21 C 6.611525 8.855756 3.731809 4.830908 7.810667 22 C 7.333171 9.587402 4.877083 3.508291 8.431433 23 C 7.243664 9.466450 5.082411 2.596087 8.249737 24 C 6.415988 8.595215 4.250710 3.508462 7.417161 25 C 5.585135 7.778959 2.869291 4.832008 6.711905 26 C 3.966887 4.255784 4.433915 11.371285 4.564691 27 C 4.309439 4.309950 5.216100 11.583693 4.638579 28 C 5.373034 4.838829 6.564556 12.912250 5.451615 29 C 6.065401 5.296582 7.223300 13.976337 6.130110 30 C 5.827470 5.248686 6.683733 13.808659 6.073682 31 C 4.845500 4.745982 5.348109 12.568478 5.338814 32 H 2.099663 2.152073 6.403196 9.774204 1.080750 33 H 3.229925 2.150880 6.134332 12.304651 3.150092 34 H 3.217516 4.979462 1.976965 8.180759 4.341040 35 H 5.108582 6.100737 3.321221 10.943533 6.142664 36 H 6.975651 8.973510 3.350934 7.706431 8.281712 37 H 6.981914 9.175220 4.069048 5.637126 8.205542 38 H 8.167466 10.404919 5.836390 3.487779 9.238025 39 H 6.667371 8.741759 4.893230 3.488135 7.547931 40 H 5.161770 7.248723 2.520743 5.647754 6.259062 41 H 4.109476 4.393241 4.984463 10.807254 4.448868 42 H 7.001829 6.003180 8.298370 14.986535 6.937788 43 H 6.624273 5.926017 7.431455 14.701316 6.846812 44 H 3.264476 3.970735 4.034954 10.906000 4.128856 45 H 2.522229 4.196797 2.734190 9.137022 3.756747 46 H 5.583956 6.872672 2.968120 9.612512 6.585674 47 H 6.624212 7.853818 3.464321 10.531094 7.700266 48 H 6.029484 6.830847 4.169239 11.308386 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340065 1.550130 0.000000 14 C 4.754887 2.547283 1.559952 0.000000 15 C 5.827471 3.914017 2.551087 1.534592 0.000000 16 C 5.435232 2.956873 2.518742 1.506672 2.483359 17 C 7.216345 4.762502 4.810444 3.914174 4.677909 18 C 6.681677 4.355878 4.268417 3.669686 4.344126 19 C 10.416670 8.933550 8.936521 8.922320 9.254509 20 C 7.409524 5.334410 5.286933 4.936464 5.475212 21 C 8.398670 6.367430 6.524040 6.143304 6.765010 22 C 9.285872 7.447331 7.593868 7.342755 7.879325 23 C 9.287249 7.637015 7.628071 7.536791 7.918048 24 C 8.404685 6.804810 6.607492 6.599829 6.859119 25 C 7.419980 5.607651 5.350528 5.236931 5.548499 26 C 3.205168 2.506617 1.523976 2.531176 3.006358 27 C 3.594046 3.568980 2.537009 3.623711 3.675215 28 C 4.222009 4.698986 3.806990 4.768803 4.683470 29 C 4.521123 5.054612 4.348157 5.121301 5.137056 30 C 4.212997 4.367993 3.843130 4.414478 4.679506 31 C 3.557291 3.090508 2.553811 3.112281 3.643273 32 H 3.132580 4.461150 5.181540 6.619170 7.568810 33 H 1.081515 2.856637 3.538437 4.810237 5.840282 34 H 4.351821 2.646203 1.931006 2.508565 3.070549 35 H 4.876033 2.762129 2.165293 1.092967 2.159861 36 H 8.138672 5.718984 5.868379 4.950107 5.679127 37 H 8.633843 6.514726 6.807156 6.304210 7.042342 38 H 10.124725 8.307026 8.553971 8.274174 8.860379 39 H 8.659819 7.269276 6.956613 7.080032 7.201746 40 H 6.866734 5.127214 4.638634 4.612633 4.771372 41 H 3.908488 3.821084 2.739792 3.875015 3.818867 42 H 5.344758 6.099647 5.431096 6.173065 6.106086 43 H 4.865546 5.044485 4.688204 5.085152 5.396693 44 H 2.735432 1.091195 2.189015 2.810150 4.234037 45 H 3.311900 1.091435 2.178565 2.765693 4.189235 46 H 6.002355 4.198431 2.770035 2.164948 1.092005 47 H 6.785663 4.710258 3.502132 2.169574 1.092006 48 H 5.788158 4.239753 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702042 0.000000 20 C 3.595729 2.535411 1.474233 4.227893 0.000000 21 C 4.715935 3.024200 2.501918 3.721188 1.401068 22 C 5.973096 4.402238 3.774156 2.455042 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539946 4.939425 3.765123 2.454940 2.421185 25 C 4.155742 3.758941 2.487255 3.722056 1.400473 26 C 3.861003 6.236251 5.758570 10.318916 6.777140 27 C 4.886595 7.252278 6.584913 10.595257 7.417064 28 C 6.136644 8.537546 7.934975 11.942430 8.798405 29 C 6.574806 8.974367 8.560384 12.966991 9.573351 30 C 5.854581 8.179586 7.946956 12.749752 9.092334 31 C 4.506717 6.814227 6.585723 11.490168 7.752055 32 H 6.804146 8.042594 7.147527 9.022954 7.256915 33 H 5.687859 7.593043 7.199476 11.312937 8.078860 34 H 2.488026 4.243590 3.227799 7.126646 3.828785 35 H 2.120851 4.259243 4.328790 9.803539 5.703660 36 H 3.488675 1.079887 2.209991 6.601586 2.936681 37 H 4.818139 2.734791 2.724680 4.588540 2.160855 38 H 6.861838 5.068302 4.649363 2.673666 3.405600 39 H 6.185306 5.879673 4.636445 2.673585 3.405832 40 H 3.776385 4.027533 2.685847 4.597476 2.150747 41 H 4.924711 7.180028 6.336573 9.862511 6.983314 42 H 7.639926 10.041107 9.638477 13.992004 10.646736 43 H 6.488472 8.720468 8.631207 13.624343 9.850676 44 H 3.342552 5.069247 4.941291 9.816959 6.063108 45 H 2.572008 3.923537 3.506237 8.053332 4.429961 46 H 2.756917 4.791087 4.173835 8.553356 5.068219 47 H 2.695012 4.494742 4.395680 9.426591 5.580979 48 H 3.437687 5.711754 5.399014 10.228869 6.520734 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038025 9.086320 9.047958 7.954727 6.739839 27 C 8.738516 9.656434 9.421641 8.214865 7.122613 28 C 10.120433 11.042301 10.789789 9.564636 8.492894 29 C 10.854561 11.875513 11.751704 10.584821 9.432927 30 C 10.305517 11.423890 11.461395 10.390657 9.153075 31 C 8.942628 10.082178 10.175407 9.153664 7.886756 32 H 8.057310 8.513208 8.222717 7.434873 6.917554 33 H 9.090597 10.065541 10.130653 9.236336 8.169469 34 H 5.154192 6.040903 5.872251 4.756094 3.572936 35 H 6.798311 8.069827 8.394566 7.545699 6.169643 36 H 2.924814 4.245399 5.261250 5.280176 4.283842 37 H 1.084657 2.135813 3.386923 3.876130 3.403879 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325983 9.129227 8.760776 7.498937 6.507953 42 H 11.933842 12.945183 12.795231 11.608963 10.477312 43 H 11.013721 12.184154 12.307335 11.285698 10.016088 44 H 7.009799 8.170629 8.489955 7.733069 6.498146 45 H 5.365335 6.456627 6.742022 6.029569 4.847103 46 H 6.425015 7.410649 7.279876 6.124832 4.893471 47 H 6.780316 7.933970 8.075628 7.110507 5.798271 48 H 7.825453 8.926254 8.915558 7.804985 6.523200 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532163 5.461996 6.242856 7.012805 7.067950 33 H 3.045915 3.541853 3.909864 3.885641 3.429386 34 H 3.199680 3.616849 5.002720 5.884060 5.638903 35 H 2.743142 4.022332 4.969866 5.021926 4.066186 36 H 7.287310 8.326275 9.605111 10.008572 9.167323 37 H 8.326574 9.165884 10.529899 11.147967 10.475198 38 H 10.060300 10.675432 12.061549 12.863388 12.365158 39 H 8.191182 8.269057 9.570642 10.685229 10.631369 40 H 5.930280 6.197240 7.547963 8.539900 8.353116 41 H 2.150820 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380722 2.166416 1.083590 44 H 2.746986 3.991182 4.918370 4.970060 4.035703 45 H 3.457269 4.471155 5.688348 6.113937 5.417757 46 H 3.347302 3.693916 4.799857 5.516142 5.289576 47 H 4.007519 4.730846 5.656451 5.989891 5.435211 48 H 2.667809 3.178178 3.938531 4.280692 3.910535 31 32 33 34 35 31 C 0.000000 32 H 6.374534 0.000000 33 H 2.971424 4.165303 0.000000 34 H 4.434303 4.969857 4.927928 0.000000 35 H 2.796880 7.125157 4.719159 3.514306 0.000000 36 H 7.806036 8.863841 8.517218 5.284324 5.202042 37 H 9.093699 8.522194 9.255380 5.683238 6.805673 38 H 11.009814 9.281878 10.905731 7.064970 8.938920 39 H 9.467088 7.470232 9.522550 5.036817 8.088378 40 H 7.143116 6.523114 7.582765 2.782184 5.628259 41 H 3.371854 5.124209 4.131603 3.185919 4.516425 42 H 3.388285 7.770954 4.647656 6.937097 6.028656 43 H 2.134573 7.861038 3.941247 6.556686 4.534347 44 H 2.800195 5.165191 2.693354 3.631612 2.579422 45 H 4.099315 4.605137 3.798212 2.526683 3.094753 46 H 4.288240 7.320810 6.178269 2.622817 3.062951 47 H 4.441884 8.546473 6.759161 3.892457 2.514694 48 H 3.111379 7.776521 5.647432 3.724573 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304508 0.000000 38 H 4.709031 2.464097 0.000000 39 H 6.294600 4.960211 4.302440 0.000000 40 H 4.753919 4.298273 4.959765 2.479109 0.000000 41 H 8.256798 8.866014 10.171199 7.448418 5.535072 42 H 11.070786 12.231049 13.937409 11.670342 9.564951 43 H 9.656335 11.097722 13.092224 11.580644 9.260406 44 H 5.955177 7.009341 8.973247 8.261464 6.070457 45 H 4.829164 5.475265 7.278071 6.601258 4.538659 46 H 5.804324 6.860687 8.437834 6.352933 4.008893 47 H 5.388569 6.968615 8.867205 7.527250 5.132866 48 H 6.710744 8.105309 9.917942 8.070420 5.680376 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507339 0.000000 45 H 4.552384 7.169371 6.067001 1.778024 0.000000 46 H 3.522401 6.479094 6.126374 4.755356 4.377980 47 H 4.895802 6.910312 6.019849 4.914841 4.848755 48 H 3.518340 5.183184 4.621501 4.442044 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358671 0.0722451 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8863556389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000007 0.000018 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 817. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 817. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1618 1399. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000028 -0.000002922 -0.000001120 2 9 -0.000000920 -0.000001341 -0.000000339 3 9 0.000001059 0.000002803 0.000000812 4 8 0.000000444 0.000000800 0.000000264 5 7 -0.000001769 0.000000679 0.000000943 6 7 -0.000002165 0.000001454 0.000001061 7 7 -0.000002751 0.000002241 0.000001675 8 7 0.000000617 -0.000000809 -0.000000647 9 7 0.000001315 0.000001276 0.000000179 10 6 -0.000002657 0.000002092 0.000001588 11 6 -0.000002642 0.000001092 0.000001160 12 6 -0.000001340 -0.000000140 0.000000332 13 6 -0.000000166 -0.000000027 -0.000000102 14 6 0.000000490 -0.000001062 -0.000000648 15 6 0.000001748 -0.000000841 -0.000000839 16 6 0.000000538 -0.000001604 -0.000000713 17 6 0.000000028 -0.000002571 -0.000001061 18 6 0.000000421 -0.000001448 -0.000000753 19 6 0.000000956 0.000000898 -0.000000136 20 6 0.000000622 -0.000000891 -0.000000543 21 6 0.000000158 -0.000001406 -0.000000488 22 6 0.000000394 -0.000000881 -0.000000457 23 6 0.000001128 0.000000153 -0.000000147 24 6 0.000001410 0.000000751 0.000000082 25 6 0.000001286 0.000000186 -0.000000321 26 6 0.000000025 0.000000455 -0.000000018 27 6 0.000000305 0.000001446 0.000000614 28 6 0.000000590 0.000001694 0.000000684 29 6 0.000000030 0.000001193 0.000000349 30 6 -0.000000552 0.000000093 0.000000287 31 6 -0.000000402 -0.000000387 0.000000110 32 1 -0.000002753 0.000002903 0.000001938 33 1 -0.000002565 0.000000825 0.000000970 34 1 0.000000515 0.000000562 0.000000096 35 1 0.000000144 -0.000001768 -0.000000712 36 1 0.000000031 -0.000003229 -0.000001338 37 1 -0.000000255 -0.000002260 -0.000000836 38 1 0.000000037 -0.000001252 -0.000000522 39 1 0.000001829 0.000001614 0.000000126 40 1 0.000001540 0.000000600 -0.000000188 41 1 0.000000815 0.000001985 0.000000557 42 1 0.000000109 0.000001460 0.000000509 43 1 -0.000000831 -0.000000461 0.000000008 44 1 -0.000001809 -0.000000935 0.000000174 45 1 -0.000001455 -0.000000547 0.000000143 46 1 0.000002244 -0.000000221 -0.000000690 47 1 0.000002265 -0.000001616 -0.000001281 48 1 0.000001911 -0.000000638 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000001229 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 0.000000068 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 63 DE= 4.32D-11 DEPred=-1.90D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00153 0.00269 0.00353 0.00438 0.00567 Eigenvalues --- 0.00729 0.00968 0.01051 0.01465 0.01644 Eigenvalues --- 0.01748 0.01812 0.01911 0.02069 0.02102 Eigenvalues --- 0.02149 0.02158 0.02180 0.02197 0.02203 Eigenvalues --- 0.02210 0.02212 0.02223 0.02234 0.02248 Eigenvalues --- 0.02258 0.02264 0.02276 0.02295 0.02398 Eigenvalues --- 0.02493 0.02665 0.02823 0.03670 0.04509 Eigenvalues --- 0.04892 0.05012 0.05128 0.05494 0.05575 Eigenvalues --- 0.05664 0.05943 0.06741 0.07013 0.07645 Eigenvalues --- 0.07790 0.08499 0.08727 0.09420 0.12730 Eigenvalues --- 0.14992 0.15578 0.15785 0.15920 0.15969 Eigenvalues --- 0.15987 0.15994 0.15998 0.16002 0.16005 Eigenvalues --- 0.16012 0.16042 0.16365 0.17763 0.18182 Eigenvalues --- 0.19120 0.20018 0.21194 0.22009 0.22090 Eigenvalues --- 0.22642 0.22922 0.23148 0.23571 0.24033 Eigenvalues --- 0.24181 0.24651 0.24790 0.24888 0.24973 Eigenvalues --- 0.25138 0.25244 0.25909 0.26395 0.26783 Eigenvalues --- 0.27767 0.29322 0.30261 0.30724 0.31047 Eigenvalues --- 0.33330 0.33950 0.34439 0.34550 0.34645 Eigenvalues --- 0.34669 0.34751 0.34979 0.35385 0.35488 Eigenvalues --- 0.35492 0.35544 0.35556 0.35581 0.35651 Eigenvalues --- 0.35760 0.35950 0.36220 0.36296 0.37974 Eigenvalues --- 0.38211 0.39538 0.39935 0.41968 0.42543 Eigenvalues --- 0.43104 0.43784 0.45788 0.45946 0.46349 Eigenvalues --- 0.46861 0.46923 0.47251 0.47270 0.47635 Eigenvalues --- 0.48093 0.49554 0.50135 0.51639 0.52630 Eigenvalues --- 0.53206 0.53736 0.54077 0.56118 0.60087 Eigenvalues --- 0.65001 0.68168 1.29809 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.02010206D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52847009D-03 Quartic linear search produced a step of -0.84344. Iteration 1 RMS(Cart)= 0.00004222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86842 0.00000 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2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 -0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 -0.00000 0.00000 2.09380 A62 2.10284 -0.00000 -0.00000 0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 -0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 -0.00000 -0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 -0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 0.00000 0.00000 -0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 -0.00000 0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 -0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 -0.00000 0.00000 -0.00000 2.14150 A75 2.06231 -0.00000 -0.00000 0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 0.00000 0.00000 -3.11103 D102 0.02611 -0.00000 -0.00000 0.00000 0.00000 0.02612 D103 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.705378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962961 7.948321 6.665649 2 9 0 -2.010531 10.803483 2.889460 3 9 0 2.351595 9.527658 -0.056463 4 8 0 1.107008 8.410738 4.443508 5 7 0 1.133748 11.171699 5.057071 6 7 0 2.183335 10.902711 5.859235 7 7 0 2.699743 12.558020 4.411455 8 7 0 -0.483231 7.355956 6.490838 9 7 0 3.712837 4.223750 12.038453 10 6 0 3.095135 11.758161 5.437199 11 6 0 1.460164 12.154685 4.198910 12 6 0 -0.086824 10.393300 5.138227 13 6 0 -0.044896 9.172977 4.183262 14 6 0 -1.330327 8.308386 4.366553 15 6 0 -1.303927 7.079803 3.447391 16 6 0 -1.463451 7.861272 5.799183 17 6 0 -2.194612 7.256425 8.036315 18 6 0 -0.876038 7.013183 7.769886 19 6 0 2.938077 4.697189 11.319814 20 6 0 0.107407 6.424091 8.696801 21 6 0 -0.143035 6.371305 10.074294 22 6 0 0.779572 5.802840 10.938211 23 6 0 1.975700 5.284878 10.427233 24 6 0 2.242320 5.339628 9.054881 25 6 0 1.310061 5.907186 8.199050 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175943 9.352371 1.966556 28 6 0 1.266826 9.841265 0.672429 29 6 0 0.287974 10.639855 0.103564 30 6 0 -0.828558 10.956995 0.870740 31 6 0 -0.919291 10.467347 2.162869 32 1 0 4.075996 11.811334 5.887871 33 1 0 0.771399 12.538902 3.458874 34 1 0 0.972245 7.973968 5.304236 35 1 0 -2.195427 8.928847 4.119152 36 1 0 -2.751091 7.052150 8.938954 37 1 0 -1.057118 6.791706 10.479506 38 1 0 0.584326 5.765118 12.003826 39 1 0 3.171230 4.936878 8.667222 40 1 0 1.505662 5.947040 7.133784 41 1 0 1.965950 8.735306 2.374560 42 1 0 0.401519 11.001128 -0.911381 43 1 0 -1.627581 11.577892 0.483160 44 1 0 -0.935377 11.038203 4.904207 45 1 0 -0.170933 10.053453 6.171986 46 1 0 -0.416192 6.479059 3.655976 47 1 0 -2.191965 6.465896 3.611658 48 1 0 -1.283457 7.386413 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828941 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660084 4.226031 4.800651 0.000000 5 N 5.455338 3.836745 5.507654 2.828441 0.000000 6 N 5.988579 5.139837 6.075736 3.061485 1.348130 7 N 7.641788 5.251814 5.409861 4.442723 2.188846 8 N 2.555487 5.214212 7.457860 2.798747 4.385226 9 N 9.343753 12.639379 13.276725 9.055628 10.181620 10 C 7.261163 5.785345 5.975644 4.018123 2.082180 11 C 6.583489 3.947928 5.079776 3.768513 1.345083 12 C 4.072236 2.987616 5.803449 2.416283 1.449926 13 C 4.022081 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978252 5.882707 2.440696 3.840188 15 C 3.723426 3.830974 5.624218 2.928522 5.027618 16 C 1.734033 4.174013 7.184707 2.957537 4.272599 17 C 1.716917 6.253448 9.556126 5.014119 5.939970 18 C 2.539502 6.282675 8.831305 4.117089 5.356479 19 C 8.188611 11.525901 12.373241 8.026633 9.186775 20 C 3.984471 7.575615 9.554483 4.799632 6.069662 21 C 4.696575 8.646014 10.900366 6.117813 7.060203 22 C 6.071608 9.877929 11.714452 7.006391 7.971066 23 C 6.755281 10.156922 11.315935 6.806658 8.012627 24 C 6.293541 9.271077 10.028366 5.655564 7.157127 25 C 4.977577 7.949327 9.074475 4.518085 6.133369 26 C 5.240962 2.369173 3.620518 2.355908 2.961309 27 C 6.417426 3.620924 2.346378 2.650796 3.586505 28 C 7.575819 4.072120 1.344007 4.036458 4.583978 29 C 7.802173 3.615401 2.349706 4.947211 5.053259 30 C 6.869408 2.344325 3.607781 4.795260 4.628403 31 C 5.549514 1.353413 4.062899 3.679245 3.617663 32 H 8.066891 6.859450 6.597261 4.739740 3.123490 33 H 6.730697 3.327920 4.891033 4.257215 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211332 35 H 2.834640 2.249575 6.202398 3.358529 4.122315 36 H 2.452739 7.156626 10.634053 6.077806 6.865251 37 H 4.417636 8.637832 11.406639 6.613469 7.306643 38 H 6.770949 10.732664 12.756588 8.026887 8.819886 39 H 7.120631 9.728835 9.891903 5.845381 7.487157 40 H 4.918624 7.345947 8.076886 3.669648 5.634547 41 H 6.582321 4.511638 2.585811 2.263553 3.718122 42 H 8.834633 4.505934 2.589361 5.990215 6.015619 43 H 7.292475 2.556686 4.508712 5.761354 5.358226 44 H 4.094037 2.295704 6.139559 3.359636 2.079054 45 H 3.531388 3.836879 6.740415 2.705417 2.048341 46 H 4.207480 4.672269 5.544079 2.582968 5.136755 47 H 3.481218 4.401039 6.593439 3.918878 5.940889 48 H 4.619410 3.527796 4.881483 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482072 6.443340 0.000000 9 N 9.226626 11.342730 7.628482 0.000000 10 C 1.319579 1.359508 5.770118 10.036207 0.000000 11 C 2.201611 1.320761 5.661936 11.376849 2.088952 12 C 2.435770 3.602661 3.348456 10.005693 3.475211 13 C 3.281139 4.363901 2.969615 10.015959 4.256210 14 C 4.615674 5.856866 2.477354 10.048672 5.712438 15 C 5.708994 6.853441 3.164234 10.350426 6.722955 16 C 4.749000 6.427863 1.301753 8.885607 6.008118 17 C 6.099303 8.074728 2.308079 7.753205 7.416364 18 C 5.304600 7.403411 1.381215 6.859983 6.612599 19 C 8.300365 10.467802 6.487942 1.157946 9.191689 20 C 5.693794 7.918932 2.466475 5.385839 6.928479 21 C 6.611532 8.855764 3.731812 4.830907 7.810672 22 C 7.333160 9.587390 4.877086 3.508291 8.431418 23 C 7.243602 9.466384 5.082412 2.596087 8.249664 24 C 6.415881 8.595105 4.250708 3.508462 7.417040 25 C 5.585034 7.778861 2.869289 4.832008 6.711796 26 C 3.966894 4.255790 4.433910 11.371272 4.564699 27 C 4.309448 4.309952 5.216097 11.583683 4.638587 28 C 5.373045 4.838836 6.564553 12.912241 5.451627 29 C 6.065413 5.296595 7.223298 13.976325 6.130125 30 C 5.827481 5.248701 6.683729 13.808645 6.073696 31 C 4.845509 4.745995 5.348105 12.568464 5.338826 32 H 2.099663 2.152073 6.403164 9.774097 1.080750 33 H 3.229925 2.150880 6.134316 12.304592 3.150092 34 H 3.217498 4.979442 1.976960 8.180749 4.341020 35 H 5.108579 6.100740 3.321219 10.943530 6.142663 36 H 6.975676 8.973541 3.350934 7.706433 8.281738 37 H 6.981963 9.175273 4.069054 5.637125 8.205592 38 H 8.167478 10.404932 5.836393 3.487779 9.238037 39 H 6.667225 8.741605 4.893227 3.488135 7.547764 40 H 5.161627 7.248584 2.520738 5.647754 6.258910 41 H 4.109484 4.393238 4.984460 10.807246 4.448872 42 H 7.001842 6.003193 8.298368 14.986523 6.937805 43 H 6.624283 5.926035 7.431452 14.701301 6.846828 44 H 3.264476 3.970736 4.034944 10.905967 4.128856 45 H 2.522227 4.196797 2.734170 9.136988 3.756746 46 H 5.583958 6.872668 2.968145 9.612555 6.585673 47 H 6.624212 7.853818 3.464341 10.531134 7.700266 48 H 6.029490 6.830851 4.169255 11.308419 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827470 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956879 2.518744 1.506673 2.483359 17 C 7.216371 4.762528 4.810454 3.914174 4.677899 18 C 6.681673 4.355880 4.268417 3.669688 4.344134 19 C 10.416609 8.933517 8.936508 8.922323 9.254539 20 C 7.409499 5.334398 5.286928 4.936466 5.475229 21 C 8.398681 6.367445 6.524052 6.143309 6.765019 22 C 9.285866 7.447334 7.593873 7.342760 7.879340 23 C 9.287197 7.636987 7.628060 7.536794 7.918075 24 C 8.404595 6.804756 6.607465 6.599830 6.859156 25 C 7.419898 5.607597 5.350500 5.236931 5.548534 26 C 3.205170 2.506617 1.523976 2.531176 3.006355 27 C 3.594044 3.568979 2.537009 3.623711 3.675213 28 C 4.222009 4.698986 3.806990 4.768803 4.683467 29 C 4.521128 5.054611 4.348157 5.121301 5.137052 30 C 4.213007 4.367993 3.843130 4.414478 4.679500 31 C 3.557300 3.090508 2.553811 3.112281 3.643267 32 H 3.132580 4.461150 5.181541 6.619168 7.568812 33 H 1.081515 2.856638 3.538436 4.810239 5.840280 34 H 4.351804 2.646196 1.931005 2.508570 3.070565 35 H 4.876037 2.762126 2.165293 1.092967 2.159861 36 H 8.138707 5.719015 5.868391 4.950106 5.679112 37 H 8.633895 6.514770 6.807183 6.304218 7.042341 38 H 10.124741 8.307044 8.553985 8.274180 8.860389 39 H 8.659693 7.269200 6.956572 7.080031 7.201791 40 H 6.866615 5.127133 4.638586 4.612630 4.771419 41 H 3.908481 3.821083 2.739792 3.875015 3.818868 42 H 5.344764 6.099646 5.431096 6.173066 6.106081 43 H 4.865558 5.044485 4.688204 5.085152 5.396686 44 H 2.735433 1.091195 2.189015 2.810153 4.234037 45 H 3.311900 1.091434 2.178565 2.765690 4.189235 46 H 6.002351 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024196 2.501918 3.721187 1.401068 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454940 2.421185 25 C 4.155741 3.758945 2.487256 3.722056 1.400473 26 C 3.861004 6.236259 5.758571 10.318905 6.777136 27 C 4.886595 7.252283 6.584913 10.595248 7.417061 28 C 6.136644 8.537551 7.934975 11.942421 8.798403 29 C 6.574808 8.974373 8.560385 12.966981 9.573348 30 C 5.854583 8.179596 7.946958 12.749740 9.092331 31 C 4.506720 6.814238 6.585725 11.490155 7.752052 32 H 6.804141 8.042607 7.147509 9.022855 7.256871 33 H 5.687867 7.593072 7.199476 11.312884 8.078842 34 H 2.488029 4.243595 3.227799 7.126637 3.828780 35 H 2.120851 4.259244 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734784 2.724680 4.588540 2.160855 38 H 6.861840 5.068298 4.649363 2.673666 3.405601 39 H 6.185305 5.879677 4.636446 2.673585 3.405832 40 H 3.776384 4.027540 2.685848 4.597476 2.150748 41 H 4.924710 7.180030 6.336572 9.862504 6.983311 42 H 7.639927 10.041113 9.638478 13.991994 10.646733 43 H 6.488475 8.720478 8.631209 13.624330 9.850672 44 H 3.342564 5.069281 4.941298 9.816929 6.063101 45 H 2.572011 3.923565 3.506238 8.053300 4.429947 46 H 2.756919 4.791079 4.173848 8.553397 5.068243 47 H 2.695009 4.494722 4.395685 9.426628 5.580998 48 H 3.437687 5.711744 5.399021 10.228901 6.520750 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038036 9.086327 9.047949 7.954702 6.739815 27 C 8.738528 9.656443 9.421634 8.214842 7.122589 28 C 10.120444 11.042309 10.789782 9.564614 8.492872 29 C 10.854572 11.875520 11.751696 10.584798 9.432906 30 C 10.305527 11.423895 11.461385 10.390634 9.153054 31 C 8.942638 10.082182 10.175396 9.153640 7.886734 32 H 8.057311 8.513187 8.222632 7.434736 6.917435 33 H 9.090611 10.065539 10.130609 9.236258 8.169399 34 H 5.154204 6.040910 5.872242 4.756067 3.572905 35 H 6.798311 8.069826 8.394563 7.545695 6.169639 36 H 2.924808 4.245396 5.261253 5.280182 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325996 9.129237 8.760770 7.498913 6.507928 42 H 11.933853 12.945191 12.795223 11.608941 10.477292 43 H 11.013730 12.184158 12.307325 11.285675 10.016067 44 H 7.009816 8.170635 8.489931 7.733020 6.498101 45 H 5.365351 6.456630 6.741993 6.029512 4.847047 46 H 6.425031 7.410673 7.279913 6.124881 4.893517 47 H 6.780318 7.933981 8.075661 7.110558 5.798319 48 H 7.825463 8.926270 8.915586 7.805021 6.523232 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532172 5.462008 6.242872 7.012823 7.067967 33 H 3.045913 3.541843 3.909856 3.885639 3.429393 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022335 4.969870 5.021930 4.066190 36 H 7.287320 8.326281 9.605117 10.008580 9.167335 37 H 8.326600 9.165909 10.529924 11.147991 10.475222 38 H 10.060314 10.675449 12.061566 12.863403 12.365171 39 H 8.191144 8.269019 9.570606 10.685193 10.631333 40 H 5.930238 6.197197 7.547924 8.539864 8.353081 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970055 4.035699 45 H 3.457269 4.471156 5.688349 6.113936 5.417755 46 H 3.347295 3.693908 4.799848 5.516132 5.289565 47 H 4.007518 4.730846 5.656450 5.989889 5.435208 48 H 2.667808 3.178180 3.938531 4.280688 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374547 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434303 4.969837 4.927913 0.000000 35 H 2.796882 7.125156 4.719165 3.514308 0.000000 36 H 7.806049 8.863863 8.517257 5.284331 5.202042 37 H 9.093723 8.522244 9.255432 5.683263 6.805676 38 H 11.009826 9.281886 10.905749 7.064985 8.938920 39 H 9.467052 7.470043 9.522439 5.036777 8.088372 40 H 7.143079 6.522949 7.582662 2.782125 5.628253 41 H 3.371854 5.124217 4.131590 3.185920 4.516427 42 H 3.388285 7.770975 4.647654 6.937098 6.028660 43 H 2.134573 7.861055 3.941259 6.556686 4.534350 44 H 2.800192 5.165190 2.693357 3.631608 2.579422 45 H 4.099314 4.605136 3.798213 2.526678 3.094744 46 H 4.288231 7.320811 6.178262 2.622837 3.062951 47 H 4.441881 8.546473 6.759163 3.892471 2.514695 48 H 3.111371 7.776529 5.647430 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304491 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294609 4.960210 4.302440 0.000000 40 H 4.753930 4.298273 4.959765 2.479108 0.000000 41 H 8.256801 8.866040 10.171218 7.448379 5.535025 42 H 11.070794 12.231074 13.937425 11.670307 9.564916 43 H 9.656349 11.097745 13.092235 11.580610 9.260373 44 H 5.955218 7.009388 8.973266 8.261396 6.070389 45 H 4.829197 5.475313 7.278090 6.601181 4.538574 46 H 5.804312 6.860692 8.437852 6.352992 4.008955 47 H 5.388543 6.968598 8.867207 7.527316 5.132936 48 H 6.710730 8.105310 9.917954 8.070465 5.680418 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485549 5.967389 4.507335 0.000000 45 H 4.552387 7.169371 6.066999 1.778024 0.000000 46 H 3.522397 6.479083 6.126363 4.755357 4.377985 47 H 4.895804 6.910310 6.019845 4.914843 4.848754 48 H 3.518347 5.183179 4.621490 4.442040 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867167627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000002 0.000014 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000011 -0.000018 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2617 490. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000114 -0.000002873 -0.000001161 2 9 -0.000000952 -0.000001319 -0.000000311 3 9 0.000001046 0.000002807 0.000000829 4 8 0.000000418 0.000000864 0.000000254 5 7 -0.000001915 0.000000768 0.000000871 6 7 -0.000002037 0.000001380 0.000001067 7 7 -0.000002853 0.000002183 0.000001635 8 7 0.000000619 -0.000000856 -0.000000577 9 7 0.000001315 0.000001267 0.000000189 10 6 -0.000002630 0.000002153 0.000001656 11 6 -0.000002584 0.000001119 0.000001143 12 6 -0.000001376 -0.000000242 0.000000291 13 6 -0.000000107 -0.000000022 -0.000000070 14 6 0.000000537 -0.000001077 -0.000000602 15 6 0.000001812 -0.000000852 -0.000000842 16 6 0.000000391 -0.000001506 -0.000000763 17 6 0.000000090 -0.000002609 -0.000001106 18 6 0.000000430 -0.000001470 -0.000000680 19 6 0.000000963 0.000000903 -0.000000160 20 6 0.000000619 -0.000000893 -0.000000543 21 6 0.000000221 -0.000001378 -0.000000545 22 6 0.000000484 -0.000000908 -0.000000490 23 6 0.000001048 0.000000186 -0.000000109 24 6 0.000001381 0.000000749 0.000000081 25 6 0.000001248 0.000000140 -0.000000274 26 6 -0.000000002 0.000000422 0.000000055 27 6 0.000000351 0.000001450 0.000000580 28 6 0.000000547 0.000001736 0.000000653 29 6 0.000000043 0.000001172 0.000000378 30 6 -0.000000528 0.000000082 0.000000244 31 6 -0.000000387 -0.000000358 0.000000075 32 1 -0.000002752 0.000002901 0.000001939 33 1 -0.000002542 0.000000801 0.000001023 34 1 0.000000479 0.000000532 0.000000077 35 1 0.000000113 -0.000001781 -0.000000737 36 1 0.000000036 -0.000003240 -0.000001336 37 1 -0.000000267 -0.000002225 -0.000000833 38 1 0.000000049 -0.000001236 -0.000000543 39 1 0.000001814 0.000001599 0.000000135 40 1 0.000001526 0.000000591 -0.000000196 41 1 0.000000824 0.000001986 0.000000559 42 1 0.000000106 0.000001455 0.000000528 43 1 -0.000000824 -0.000000470 0.000000010 44 1 -0.000001822 -0.000000915 0.000000159 45 1 -0.000001444 -0.000000542 0.000000168 46 1 0.000002231 -0.000000214 -0.000000688 47 1 0.000002255 -0.000001623 -0.000001282 48 1 0.000001913 -0.000000640 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003240 RMS 0.000001228 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 0.000000038 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 64 DE= -4.32D-11 DEPred=-3.71D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00140 0.00272 0.00354 0.00408 0.00588 Eigenvalues --- 0.00725 0.00980 0.01111 0.01508 0.01642 Eigenvalues --- 0.01748 0.01812 0.01912 0.02071 0.02102 Eigenvalues --- 0.02149 0.02157 0.02181 0.02196 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02234 0.02246 Eigenvalues --- 0.02258 0.02265 0.02283 0.02307 0.02400 Eigenvalues --- 0.02494 0.02671 0.02823 0.03672 0.04513 Eigenvalues --- 0.04847 0.05015 0.05150 0.05499 0.05558 Eigenvalues --- 0.05665 0.05947 0.06735 0.06990 0.07547 Eigenvalues --- 0.07781 0.08524 0.08713 0.09448 0.12729 Eigenvalues --- 0.14573 0.15630 0.15682 0.15895 0.15973 Eigenvalues --- 0.15987 0.15991 0.15994 0.16002 0.16004 Eigenvalues --- 0.16012 0.16030 0.16262 0.17666 0.18039 Eigenvalues --- 0.19152 0.20067 0.21329 0.22004 0.22030 Eigenvalues --- 0.22558 0.22937 0.23139 0.23585 0.24015 Eigenvalues --- 0.24205 0.24656 0.24788 0.24882 0.24974 Eigenvalues --- 0.25107 0.25225 0.25922 0.26411 0.26785 Eigenvalues --- 0.27881 0.29312 0.30330 0.30666 0.31097 Eigenvalues --- 0.33337 0.33828 0.34490 0.34552 0.34661 Eigenvalues --- 0.34681 0.34749 0.34978 0.35385 0.35489 Eigenvalues --- 0.35491 0.35544 0.35551 0.35570 0.35623 Eigenvalues --- 0.35762 0.35948 0.36230 0.36300 0.37940 Eigenvalues --- 0.38367 0.39505 0.39896 0.41976 0.42542 Eigenvalues --- 0.43067 0.43789 0.45755 0.45913 0.46333 Eigenvalues --- 0.46828 0.46959 0.47247 0.47356 0.47585 Eigenvalues --- 0.48090 0.49626 0.50132 0.51262 0.52643 Eigenvalues --- 0.53260 0.53729 0.54116 0.56131 0.60113 Eigenvalues --- 0.64681 0.67813 1.29716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.18308777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40268867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 -0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 -0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23919 0.00000 0.00000 -0.00000 -0.00000 1.23919 D6 -0.88044 -0.00000 0.00000 -0.00000 -0.00000 -0.88045 D7 -2.97872 0.00000 0.00000 -0.00000 -0.00000 -2.97873 D8 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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=-5.279338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962966 7.948311 6.665645 2 9 0 -2.010527 10.803492 2.889468 3 9 0 2.351584 9.527651 -0.056471 4 8 0 1.107005 8.410730 4.443503 5 7 0 1.133758 11.171691 5.057069 6 7 0 2.183348 10.902697 5.859228 7 7 0 2.699753 12.558012 4.411454 8 7 0 -0.483233 7.355958 6.490839 9 7 0 3.712841 4.223772 12.038460 10 6 0 3.095148 11.758147 5.437193 11 6 0 1.460173 12.154680 4.198912 12 6 0 -0.086816 10.393296 5.138228 13 6 0 -0.044895 9.172975 4.183261 14 6 0 -1.330330 8.308388 4.366553 15 6 0 -1.303936 7.079806 3.447390 16 6 0 -1.463454 7.861272 5.799183 17 6 0 -2.194618 7.256414 8.036311 18 6 0 -0.876042 7.013179 7.769885 19 6 0 2.938080 4.697207 11.319820 20 6 0 0.107404 6.424092 8.696801 21 6 0 -0.143049 6.371284 10.074291 22 6 0 0.779559 5.802824 10.938210 23 6 0 1.975701 5.284889 10.427237 24 6 0 2.242333 5.339661 9.054888 25 6 0 1.310073 5.907213 8.199055 26 6 0 0.061692 9.664239 2.744580 27 6 0 1.175937 9.352366 1.966551 28 6 0 1.266820 9.841262 0.672425 29 6 0 0.287970 10.639858 0.103564 30 6 0 -0.828559 10.957003 0.870744 31 6 0 -0.919291 10.467353 2.162872 32 1 0 4.076011 11.811316 5.887861 33 1 0 0.771406 12.538903 3.458880 34 1 0 0.972243 7.973963 5.304233 35 1 0 -2.195428 8.928852 4.119155 36 1 0 -2.751099 7.052133 8.938948 37 1 0 -1.057144 6.791662 10.479500 38 1 0 0.584303 5.765084 12.003823 39 1 0 3.171254 4.936933 8.667233 40 1 0 1.505683 5.947085 7.133792 41 1 0 1.965942 8.735296 2.374553 42 1 0 0.401514 11.001133 -0.911380 43 1 0 -1.627579 11.577904 0.483168 44 1 0 -0.935368 11.038202 4.904214 45 1 0 -0.170922 10.053447 6.171987 46 1 0 -0.416203 6.479058 3.655974 47 1 0 -2.191976 6.465902 3.611657 48 1 0 -1.283465 7.386417 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828946 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660087 4.226031 4.800651 0.000000 5 N 5.455350 3.836743 5.507655 2.828442 0.000000 6 N 5.988594 5.139835 6.075735 3.061485 1.348130 7 N 7.641801 5.251812 5.409868 4.442727 2.188846 8 N 2.555487 5.214210 7.457862 2.798747 4.385222 9 N 9.343754 12.639372 13.276728 9.055626 10.181604 10 C 7.261177 5.785342 5.975646 4.018125 2.082180 11 C 6.583500 3.947925 5.079782 3.768516 1.345083 12 C 4.072247 2.987616 5.803450 2.416283 1.449926 13 C 4.022085 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882707 2.440696 3.840188 15 C 3.723419 3.830977 5.624216 2.928521 5.027618 16 C 1.734033 4.174014 7.184707 2.957538 4.272601 17 C 1.716917 6.253451 9.556128 5.014123 5.939980 18 C 2.539502 6.282675 8.831307 4.117092 5.356481 19 C 8.188612 11.525895 12.373244 8.026632 9.186760 20 C 3.984471 7.575612 9.554486 4.799633 6.069658 21 C 4.696574 8.646018 10.900375 6.117822 7.060217 22 C 6.071608 9.877931 11.714462 7.006398 7.971073 23 C 6.755281 10.156917 11.315938 6.806657 8.012615 24 C 6.293542 9.271066 10.028362 5.655555 7.157099 25 C 4.977578 7.949317 9.074471 4.518075 6.133342 26 C 5.240965 2.369173 3.620518 2.355908 2.961308 27 C 6.417428 3.620924 2.346378 2.650796 3.586506 28 C 7.575819 4.072120 1.344007 4.036458 4.583978 29 C 7.802174 3.615401 2.349706 4.947212 5.053258 30 C 6.869410 2.344324 3.607781 4.795260 4.628401 31 C 5.549518 1.353413 4.062899 3.679246 3.617662 32 H 8.066905 6.859447 6.597262 4.739742 3.123490 33 H 6.730707 3.327917 4.891042 4.257220 2.134192 34 H 4.164130 4.768044 5.749232 0.974567 3.211330 35 H 2.834641 2.249576 6.202397 3.358529 4.122316 36 H 2.452739 7.156630 10.634054 6.077810 6.865264 37 H 4.417634 8.637842 11.406654 6.613485 7.306673 38 H 6.770948 10.732668 12.756601 8.026898 8.819903 39 H 7.120632 9.728820 9.891893 5.845364 7.487114 40 H 4.918627 7.345932 8.076873 3.669625 5.634502 41 H 6.582322 4.511638 2.585811 2.263553 3.718124 42 H 8.834634 4.505934 2.589361 5.990215 6.015618 43 H 7.292478 2.556686 4.508712 5.761354 5.358224 44 H 4.094047 2.295704 6.139561 3.359636 2.079054 45 H 3.531403 3.836880 6.740415 2.705416 2.048341 46 H 4.207473 4.672272 5.544079 2.582968 5.136755 47 H 3.481207 4.401041 6.593437 3.918878 5.940890 48 H 4.619405 3.527800 4.881480 3.307974 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482069 6.443338 0.000000 9 N 9.226608 11.342712 7.628481 0.000000 10 C 1.319579 1.359508 5.770116 10.036188 0.000000 11 C 2.201611 1.320761 5.661933 11.376833 2.088952 12 C 2.435770 3.602661 3.348451 10.005679 3.475211 13 C 3.281139 4.363903 2.969614 10.015955 4.256211 14 C 4.615674 5.856867 2.477354 10.048672 5.712439 15 C 5.708993 6.853444 3.164237 10.350433 6.722955 16 C 4.749003 6.427866 1.301753 8.885607 6.008121 17 C 6.099316 8.074738 2.308079 7.753205 7.416376 18 C 5.304604 7.403414 1.381215 6.859983 6.612603 19 C 8.300349 10.467787 6.487942 1.157946 9.191672 20 C 5.693792 7.918930 2.466475 5.385839 6.928478 21 C 6.611549 8.855781 3.731814 4.830907 7.810691 22 C 7.333170 9.587401 4.877087 3.508290 8.431430 23 C 7.243589 9.466373 5.082412 2.596086 8.249653 24 C 6.415847 8.595074 4.250707 3.508462 7.417005 25 C 5.585002 7.778834 2.869287 4.832008 6.711765 26 C 3.966892 4.255792 4.433910 11.371270 4.564698 27 C 4.309447 4.309957 5.216097 11.583683 4.638588 28 C 5.373043 4.838840 6.564553 12.912241 5.451628 29 C 6.065411 5.296596 7.223298 13.976324 6.130123 30 C 5.827478 5.248699 6.683729 13.808642 6.073694 31 C 4.845507 4.745994 5.348104 12.568460 5.338824 32 H 2.099663 2.152073 6.403163 9.774077 1.080750 33 H 3.229925 2.150880 6.134314 12.304578 3.150092 34 H 3.217495 4.979443 1.976961 8.180747 4.341019 35 H 5.108580 6.100741 3.321218 10.943528 6.142665 36 H 6.975692 8.973555 3.350934 7.706434 8.281754 37 H 6.981999 9.175307 4.069057 5.637124 8.205630 38 H 8.167500 10.404954 5.836395 3.487778 9.238061 39 H 6.667172 8.741556 4.893225 3.488135 7.547709 40 H 5.161573 7.248537 2.520734 5.647754 6.258857 41 H 4.109483 4.393245 4.984461 10.807248 4.448876 42 H 7.001839 6.003195 8.298369 14.986523 6.937803 43 H 6.624280 5.926032 7.431451 14.701297 6.846824 44 H 3.264476 3.970736 4.034938 10.905951 4.128855 45 H 2.522227 4.196796 2.734164 9.136971 3.756746 46 H 5.583957 6.872672 2.968149 9.612564 6.585674 47 H 6.624212 7.853821 3.464346 10.531145 7.700267 48 H 6.029488 6.830853 4.169258 11.308426 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956880 2.518745 1.506673 2.483358 17 C 7.216380 4.762535 4.810458 3.914174 4.677895 18 C 6.681675 4.355880 4.268419 3.669688 4.344134 19 C 10.416594 8.933504 8.936504 8.922324 9.254546 20 C 7.409496 5.334393 5.286927 4.936466 5.475232 21 C 8.398695 6.367453 6.524059 6.143311 6.765019 22 C 9.285874 7.447337 7.593878 7.342762 7.879342 23 C 9.287186 7.636977 7.628057 7.536794 7.918081 24 C 8.404568 6.804733 6.607455 6.599829 6.859166 25 C 7.419873 5.607575 5.350489 5.236929 5.548543 26 C 3.205172 2.506617 1.523976 2.531176 3.006356 27 C 3.594049 3.568980 2.537009 3.623710 3.675212 28 C 4.222014 4.698986 3.806990 4.768802 4.683466 29 C 4.521130 5.054612 4.348157 5.121301 5.137053 30 C 4.213007 4.367993 3.843130 4.414478 4.679502 31 C 3.557299 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181542 6.619170 7.568812 33 H 1.081515 2.856638 3.538438 4.810241 5.840284 34 H 4.351805 2.646193 1.931004 2.508570 3.070566 35 H 4.876038 2.762128 2.165293 1.092967 2.159861 36 H 8.138718 5.719024 5.868395 4.950106 5.679107 37 H 8.633924 6.514790 6.807197 6.304222 7.042337 38 H 10.124758 8.307053 8.553993 8.274183 8.860389 39 H 8.659651 7.269167 6.956556 7.080029 7.201804 40 H 6.866574 5.127097 4.638566 4.612627 4.771434 41 H 3.908488 3.821084 2.739791 3.875013 3.818865 42 H 5.344765 6.099647 5.431097 6.173066 6.106082 43 H 4.865556 5.044485 4.688204 5.085152 5.396688 44 H 2.735432 1.091195 2.189015 2.810153 4.234038 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002354 4.198432 2.770034 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861005 6.236262 5.758572 10.318902 6.777137 27 C 4.886595 7.252285 6.584915 10.595248 7.417063 28 C 6.136644 8.537553 7.934977 11.942422 8.798404 29 C 6.574809 8.974375 8.560386 12.966980 9.573349 30 C 5.854584 8.179598 7.946958 12.749737 9.092331 31 C 4.506720 6.814240 6.585726 11.490151 7.752051 32 H 6.804145 8.042621 7.147514 9.022838 7.256871 33 H 5.687869 7.593080 7.199477 11.312871 8.078838 34 H 2.488030 4.243600 3.227802 7.126635 3.828782 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818145 2.734779 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673665 3.405601 39 H 6.185304 5.879680 4.636447 2.673585 3.405832 40 H 3.776383 4.027544 2.685849 4.597476 2.150748 41 H 4.924710 7.180032 6.336575 9.862506 6.983313 42 H 7.639928 10.041115 9.638480 13.991994 10.646735 43 H 6.488475 8.720480 8.631209 13.624326 9.850671 44 H 3.342563 5.069286 4.941296 9.816915 6.063094 45 H 2.572014 3.923575 3.506238 8.053284 4.429941 46 H 2.756918 4.791074 4.173848 8.553405 5.068247 47 H 2.695009 4.494716 4.395686 9.426639 5.581002 48 H 3.437686 5.711740 5.399021 10.228907 6.520753 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038043 9.086332 9.047947 7.954694 6.739806 27 C 8.738536 9.656450 9.421634 8.214835 7.122582 28 C 10.120453 11.042316 10.789783 9.564608 8.492866 29 C 10.854580 11.875526 11.751696 10.584792 9.432899 30 C 10.305533 11.423899 11.461383 10.390626 9.153046 31 C 8.942643 10.082186 10.175393 9.153631 7.886725 32 H 8.057333 8.513201 8.222620 7.434699 6.917402 33 H 9.090622 10.065545 10.130599 9.236233 8.169377 34 H 5.154213 6.040917 5.872241 4.756058 3.572895 35 H 6.798313 8.069827 8.394563 7.545692 6.169637 36 H 2.924805 4.245394 5.261254 5.280186 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129246 8.760772 7.498907 6.507922 42 H 11.933860 12.945197 12.795224 11.608935 10.477286 43 H 11.013735 12.184161 12.307322 11.285667 10.016059 44 H 7.009821 8.170635 8.489919 7.732997 6.498078 45 H 5.365359 6.456632 6.741980 6.029486 4.847020 46 H 6.425031 7.410675 7.279921 6.124893 4.893528 47 H 6.780316 7.933982 8.075671 7.110575 5.798336 48 H 7.825463 8.926271 8.915591 7.805029 6.523240 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532171 5.462008 6.242871 7.012821 7.067964 33 H 3.045917 3.541851 3.909863 3.885643 3.429394 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287323 8.326283 9.605119 10.008582 9.167337 37 H 8.326613 9.165924 10.529938 11.148004 10.475233 38 H 10.060323 10.675460 12.061577 12.863413 12.365178 39 H 8.191130 8.269007 9.570594 10.685181 10.631320 40 H 5.930222 6.197181 7.547910 8.539851 8.353067 41 H 2.150819 1.082288 2.146898 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918366 4.970057 4.035700 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693908 4.799849 5.516134 5.289568 47 H 4.007518 4.730845 5.656449 5.989888 5.435209 48 H 2.667808 3.178178 3.938529 4.280688 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969836 4.927914 0.000000 35 H 2.796883 7.125157 4.719167 3.514308 0.000000 36 H 7.806052 8.863880 8.517266 5.284335 5.202042 37 H 9.093735 8.522286 9.255457 5.683278 6.805679 38 H 11.009833 9.281914 10.905763 7.064995 8.938921 39 H 9.467037 7.469982 9.522402 5.036762 8.088368 40 H 7.143064 6.522893 7.582625 2.782100 5.628250 41 H 3.371854 5.124219 4.131598 3.185921 4.516426 42 H 3.388285 7.770972 4.647659 6.937098 6.028660 43 H 2.134573 7.861052 3.941258 6.556686 4.534350 44 H 2.800193 5.165190 2.693356 3.631605 2.579423 45 H 4.099314 4.605135 3.798213 2.526674 3.094747 46 H 4.288233 7.320812 6.178267 2.622839 3.062951 47 H 4.441882 8.546474 6.759165 3.892473 2.514694 48 H 3.111374 7.776528 5.647433 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304481 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294614 4.960210 4.302439 0.000000 40 H 4.753936 4.298274 4.959765 2.479107 0.000000 41 H 8.256803 8.866056 10.171231 7.448366 5.535009 42 H 11.070796 12.231087 13.937435 11.670296 9.564904 43 H 9.656351 11.097755 13.092241 11.580596 9.260360 44 H 5.955225 7.009405 8.973273 8.261364 6.070356 45 H 4.829210 5.475336 7.278099 6.601145 4.538534 46 H 5.804306 6.860688 8.437852 6.353008 4.008973 47 H 5.388535 6.968589 8.867204 7.527339 5.132961 48 H 6.710725 8.105308 9.917955 8.070476 5.680429 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552387 7.169371 6.067000 1.778024 0.000000 46 H 3.522395 6.479085 6.126366 4.755358 4.377984 47 H 4.895801 6.910309 6.019846 4.914844 4.848755 48 H 3.518343 5.183179 4.621494 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866755441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000006 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2186. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2186. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000004 -0.000002872 -0.000001215 2 9 -0.000001030 -0.000001315 -0.000000201 3 9 0.000000905 0.000002836 0.000000986 4 8 0.000000371 0.000000937 0.000000155 5 7 -0.000002191 0.000000646 0.000000868 6 7 -0.000002027 0.000001412 0.000001163 7 7 -0.000002929 0.000002058 0.000001622 8 7 0.000000630 -0.000000949 -0.000000430 9 7 0.000001324 0.000001234 0.000000188 10 6 -0.000002540 0.000002278 0.000001587 11 6 -0.000002319 0.000001229 0.000001115 12 6 -0.000001314 -0.000000148 0.000000244 13 6 0.000000004 -0.000000189 0.000000143 14 6 0.000000468 -0.000001096 -0.000000599 15 6 0.000001849 -0.000000907 -0.000000908 16 6 0.000000434 -0.000001448 -0.000000730 17 6 0.000000319 -0.000002581 -0.000001132 18 6 0.000000469 -0.000001479 -0.000000736 19 6 0.000001226 0.000000757 0.000000090 20 6 0.000000608 -0.000000887 -0.000000532 21 6 0.000000225 -0.000001327 -0.000000718 22 6 0.000000308 -0.000000788 -0.000000378 23 6 0.000000927 0.000000255 -0.000000171 24 6 0.000001394 0.000000719 -0.000000248 25 6 0.000001112 0.000000176 -0.000000225 26 6 -0.000000061 0.000000287 0.000000308 27 6 0.000000609 0.000001449 0.000000315 28 6 0.000000524 0.000001877 0.000000402 29 6 0.000000063 0.000001035 0.000000598 30 6 -0.000000371 0.000000060 0.000000027 31 6 -0.000000587 -0.000000165 -0.000000101 32 1 -0.000002792 0.000002888 0.000001948 33 1 -0.000002600 0.000000771 0.000001044 34 1 0.000000467 0.000000493 0.000000125 35 1 0.000000105 -0.000001704 -0.000000766 36 1 0.000000032 -0.000003217 -0.000001334 37 1 -0.000000231 -0.000002188 -0.000000834 38 1 0.000000092 -0.000001208 -0.000000506 39 1 0.000001814 0.000001533 0.000000157 40 1 0.000001500 0.000000546 -0.000000158 41 1 0.000000864 0.000001963 0.000000610 42 1 0.000000096 0.000001433 0.000000596 43 1 -0.000000802 -0.000000507 0.000000046 44 1 -0.000001855 -0.000000884 0.000000130 45 1 -0.000001478 -0.000000605 0.000000169 46 1 0.000002239 -0.000000214 -0.000000670 47 1 0.000002252 -0.000001599 -0.000001260 48 1 0.000001903 -0.000000594 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003217 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000060 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 65 DE= 4.00D-11 DEPred=-5.28D-12 R=-7.58D+00 Trust test=-7.58D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00251 0.00267 0.00379 0.00577 Eigenvalues --- 0.00725 0.00972 0.01044 0.01428 0.01644 Eigenvalues --- 0.01757 0.01815 0.01913 0.02069 0.02102 Eigenvalues --- 0.02149 0.02157 0.02181 0.02196 0.02203 Eigenvalues --- 0.02209 0.02212 0.02224 0.02234 0.02248 Eigenvalues --- 0.02257 0.02263 0.02273 0.02294 0.02405 Eigenvalues --- 0.02493 0.02682 0.02823 0.03654 0.04520 Eigenvalues --- 0.04905 0.04963 0.05135 0.05505 0.05570 Eigenvalues --- 0.05664 0.05943 0.06757 0.07063 0.07407 Eigenvalues --- 0.07752 0.08508 0.08699 0.09418 0.12718 Eigenvalues --- 0.14900 0.15559 0.15746 0.15919 0.15972 Eigenvalues --- 0.15985 0.15993 0.16000 0.16003 0.16007 Eigenvalues --- 0.16011 0.16042 0.16324 0.17720 0.18154 Eigenvalues --- 0.19108 0.19985 0.21250 0.22014 0.22123 Eigenvalues --- 0.22662 0.22932 0.23122 0.23580 0.24054 Eigenvalues --- 0.24258 0.24663 0.24787 0.24907 0.24970 Eigenvalues --- 0.25165 0.25244 0.25911 0.26386 0.26879 Eigenvalues --- 0.27783 0.29299 0.30272 0.30724 0.30987 Eigenvalues --- 0.33328 0.33940 0.34449 0.34566 0.34636 Eigenvalues --- 0.34682 0.34773 0.34987 0.35386 0.35487 Eigenvalues --- 0.35493 0.35538 0.35558 0.35584 0.35649 Eigenvalues --- 0.35764 0.35962 0.36198 0.36336 0.37634 Eigenvalues --- 0.38450 0.39482 0.40003 0.41957 0.42554 Eigenvalues --- 0.43236 0.43760 0.45805 0.45951 0.46337 Eigenvalues --- 0.46824 0.46901 0.47231 0.47257 0.47621 Eigenvalues --- 0.48082 0.49474 0.50067 0.51071 0.52585 Eigenvalues --- 0.53245 0.53707 0.54116 0.56137 0.60113 Eigenvalues --- 0.64934 0.68312 1.29940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-8.81967727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39968902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -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 0.000513 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-5.651986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962929 7.948398 6.665674 2 9 0 -2.010540 10.803453 2.889439 3 9 0 2.351629 9.527679 -0.056443 4 8 0 1.107025 8.410766 4.443526 5 7 0 1.133710 11.171737 5.057064 6 7 0 2.183306 10.902775 5.859226 7 7 0 2.699671 12.558094 4.411443 8 7 0 -0.483224 7.355936 6.490836 9 7 0 3.712802 4.223638 12.038428 10 6 0 3.095085 11.758245 5.437187 11 6 0 1.460101 12.154729 4.198902 12 6 0 -0.086844 10.393312 5.138223 13 6 0 -0.044889 9.172984 4.183266 14 6 0 -1.330308 8.308373 4.366553 15 6 0 -1.303877 7.079779 3.447407 16 6 0 -1.463436 7.861277 5.799188 17 6 0 -2.194586 7.256496 8.036340 18 6 0 -0.876025 7.013199 7.769895 19 6 0 2.938050 4.697101 11.319796 20 6 0 0.107410 6.424083 8.696803 21 6 0 -0.142990 6.371373 10.074306 22 6 0 0.779608 5.802882 10.938218 23 6 0 1.975684 5.284817 10.427222 24 6 0 2.242262 5.339491 9.054858 25 6 0 1.310014 5.907076 8.199034 26 6 0 0.061703 9.664239 2.744582 27 6 0 1.175964 9.352384 1.966568 28 6 0 1.266850 9.841273 0.672439 29 6 0 0.287990 10.639843 0.103561 30 6 0 -0.828554 10.956970 0.870727 31 6 0 -0.919289 10.467329 2.162857 32 1 0 4.075946 11.811442 5.887856 33 1 0 0.771325 12.538931 3.458867 34 1 0 0.972256 7.973981 5.304245 35 1 0 -2.195415 8.928816 4.119136 36 1 0 -2.751058 7.052253 8.938991 37 1 0 -1.057030 6.791854 10.479531 38 1 0 0.584395 5.765219 12.003841 39 1 0 3.171132 4.936662 8.667186 40 1 0 1.505581 5.946873 7.133760 41 1 0 1.965978 8.735334 2.374583 42 1 0 0.401537 11.001112 -0.911385 43 1 0 -1.627583 11.577852 0.483137 44 1 0 -0.935412 11.038194 4.904199 45 1 0 -0.170947 10.053468 6.171985 46 1 0 -0.416134 6.479052 3.656011 47 1 0 -2.191906 6.465859 3.611672 48 1 0 -1.283399 7.386376 2.399225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828907 0.000000 3 F 8.713525 5.416118 0.000000 4 O 4.660070 4.226032 4.800651 0.000000 5 N 5.455272 3.836736 5.507650 2.828446 0.000000 6 N 5.988525 5.139829 6.075718 3.061486 1.348130 7 N 7.641721 5.251795 5.409857 4.442734 2.188846 8 N 2.555488 5.214223 7.457862 2.798756 4.385261 9 N 9.343752 12.639407 13.276729 9.055642 10.181711 10 C 7.261105 5.785331 5.975627 4.018129 2.082181 11 C 6.583418 3.947910 5.079780 3.768523 1.345083 12 C 4.072171 2.987617 5.803449 2.416281 1.449926 13 C 4.022055 2.862901 4.883056 1.405567 2.479442 14 C 2.842709 2.978255 5.882708 2.440697 3.840188 15 C 3.723466 3.830985 5.624224 2.928520 5.027618 16 C 1.734032 4.174010 7.184708 2.957538 4.272594 17 C 1.716917 6.253429 9.556122 5.014109 5.939928 18 C 2.539501 6.282675 8.831304 4.117088 5.356484 19 C 8.188610 11.525927 12.373244 8.026646 9.186858 20 C 3.984471 7.575624 9.554483 4.799636 6.069697 21 C 4.696577 8.646005 10.900342 6.117789 7.060182 22 C 6.071610 9.877929 11.714432 7.006374 7.971070 23 C 6.755279 10.156943 11.315937 6.806669 8.012699 24 C 6.293537 9.271117 10.028394 5.655606 7.157258 25 C 4.977572 7.949364 9.074504 4.518131 6.133491 26 C 5.240942 2.369174 3.620518 2.355908 2.961304 27 C 6.417415 3.620925 2.346378 2.650796 3.586503 28 C 7.575809 4.072120 1.344007 4.036458 4.583973 29 C 7.802159 3.615401 2.349706 4.947211 5.053251 30 C 6.869388 2.344324 3.607781 4.795260 4.628394 31 C 5.549490 1.353413 4.062898 3.679246 3.617655 32 H 8.066838 6.859436 6.597237 4.739745 3.123490 33 H 6.730621 3.327898 4.891053 4.257228 2.134192 34 H 4.164111 4.768047 5.749228 0.974567 3.211357 35 H 2.834635 2.249577 6.202395 3.358529 4.122315 36 H 2.452740 7.156602 10.634048 6.077793 6.865197 37 H 4.417640 8.637801 11.406596 6.613423 7.306563 38 H 6.770953 10.732652 12.756554 8.026856 8.819858 39 H 7.120626 9.728891 9.891952 5.845446 7.487338 40 H 4.918616 7.346002 8.076942 3.669738 5.634728 41 H 6.582314 4.511639 2.585811 2.263553 3.718123 42 H 8.834621 4.505934 2.589361 5.990215 6.015611 43 H 7.292452 2.556685 4.508712 5.761354 5.358216 44 H 4.093954 2.295705 6.139565 3.359635 2.079054 45 H 3.531318 3.836885 6.740412 2.705412 2.048342 46 H 4.207519 4.672280 5.544091 2.582966 5.136756 47 H 3.481283 4.401049 6.593445 3.918876 5.940890 48 H 4.619446 3.527813 4.881486 3.307970 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482117 6.443380 0.000000 9 N 9.226742 11.342861 7.628480 0.000000 10 C 1.319579 1.359508 5.770164 10.036347 0.000000 11 C 2.201611 1.320761 5.661969 11.376952 2.088952 12 C 2.435770 3.602660 3.348481 10.005749 3.475212 13 C 3.281138 4.363902 2.969626 10.015979 4.256210 14 C 4.615677 5.856866 2.477350 10.048666 5.712441 15 C 5.708994 6.853444 3.164205 10.350375 6.722956 16 C 4.749004 6.427860 1.301754 8.885605 6.008121 17 C 6.099271 8.074687 2.308080 7.753203 7.416331 18 C 5.304617 7.403422 1.381215 6.859982 6.612617 19 C 8.300473 10.467921 6.487941 1.157946 9.191817 20 C 5.693845 7.918979 2.466474 5.385839 6.928535 21 C 6.611517 8.855747 3.731807 4.830908 7.810659 22 C 7.333173 9.587404 4.877082 3.508291 8.431437 23 C 7.243697 9.466484 5.082411 2.596087 8.249775 24 C 6.416048 8.595275 4.250710 3.508462 7.417227 25 C 5.585190 7.779012 2.869292 4.832008 6.711964 26 C 3.966885 4.255784 4.433917 11.371290 4.564689 27 C 4.309436 4.309951 5.216101 11.583693 4.638576 28 C 5.373029 4.838827 6.564556 12.912250 5.451610 29 C 6.065396 5.296578 7.223302 13.976340 6.130103 30 C 5.827466 5.248680 6.683736 13.808665 6.073676 31 C 4.845498 4.745978 5.348113 12.568486 5.338811 32 H 2.099663 2.152073 6.403214 9.774260 1.080750 33 H 3.229925 2.150880 6.134343 12.304684 3.150092 34 H 3.217527 4.979473 1.976967 8.180763 4.341052 35 H 5.108583 6.100735 3.321222 10.943534 6.142664 36 H 6.975630 8.973485 3.350934 7.706430 8.281690 37 H 6.981881 9.175185 4.069045 5.637127 8.205506 38 H 8.167453 10.404905 5.836387 3.487779 9.238013 39 H 6.667454 8.741845 4.893231 3.488134 7.548025 40 H 5.161852 7.248801 2.520745 5.647754 6.259148 41 H 4.109473 4.393245 4.984463 10.807252 4.448867 42 H 7.001824 6.003175 8.298372 14.986536 6.937781 43 H 6.624269 5.926010 7.431459 14.701324 6.846806 44 H 3.264477 3.970734 4.034961 10.906020 4.128856 45 H 2.522231 4.196798 2.734202 9.137044 3.756749 46 H 5.583956 6.872675 2.968107 9.612488 6.585676 47 H 6.624213 7.853820 3.464306 10.531066 7.700268 48 H 6.029486 6.830852 4.169231 11.308367 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754887 2.547282 1.559952 0.000000 15 C 5.827473 3.914017 2.551087 1.534592 0.000000 16 C 5.435230 2.956870 2.518741 1.506672 2.483359 17 C 7.216326 4.762485 4.810437 3.914174 4.677917 18 C 6.681677 4.355877 4.268415 3.669685 4.344122 19 C 10.416702 8.933568 8.936527 8.922318 9.254491 20 C 7.409535 5.334417 5.286935 4.936462 5.475202 21 C 8.398660 6.367422 6.524033 6.143301 6.765005 22 C 9.285872 7.447329 7.593863 7.342752 7.879316 23 C 9.287276 7.637031 7.628076 7.536789 7.918032 24 C 8.404735 6.804842 6.607507 6.599828 6.859097 25 C 7.420024 5.607681 5.350543 5.236930 5.548479 26 C 3.205168 2.506618 1.523976 2.531177 3.006361 27 C 3.594049 3.568979 2.537009 3.623712 3.675218 28 C 4.222010 4.698986 3.806990 4.768804 4.683474 29 C 4.521121 5.054612 4.348158 5.121303 5.137062 30 C 4.212994 4.367994 3.843131 4.414479 4.679511 31 C 3.557288 3.090509 2.553812 3.112282 3.643277 32 H 3.132580 4.461151 5.181541 6.619172 7.568812 33 H 1.081515 2.856637 3.538440 4.810236 5.840285 34 H 4.351831 2.646208 1.931007 2.508563 3.070542 35 H 4.876031 2.762129 2.165293 1.092967 2.159861 36 H 8.138647 5.718964 5.868371 4.950107 5.679136 37 H 8.633811 6.514701 6.807141 6.304206 7.042343 38 H 10.124712 8.307016 8.553962 8.274170 8.860373 39 H 8.659890 7.269320 6.956634 7.080032 7.201719 40 H 6.866801 5.127261 4.638660 4.612633 4.771345 41 H 3.908492 3.821083 2.739791 3.875015 3.818869 42 H 5.344756 6.099647 5.431097 6.173067 6.106092 43 H 4.865541 5.044486 4.688205 5.085153 5.396697 44 H 2.735430 1.091195 2.189014 2.810147 4.234036 45 H 3.311899 1.091435 2.178565 2.765693 4.189234 46 H 6.002358 4.198430 2.770034 2.164948 1.092005 47 H 6.785664 4.710258 3.502132 2.169575 1.092006 48 H 5.788162 4.239754 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608747 5.702041 0.000000 20 C 3.595729 2.535411 1.474233 4.227893 0.000000 21 C 4.715934 3.024201 2.501918 3.721188 1.401068 22 C 5.973095 4.402239 3.774156 2.455042 2.421090 23 C 6.315409 5.195669 4.263911 1.438140 2.789752 24 C 5.539946 4.939424 3.765122 2.454940 2.421184 25 C 4.155742 3.758939 2.487255 3.722055 1.400473 26 C 3.861003 6.236247 5.758569 10.318921 6.777141 27 C 4.886595 7.252275 6.584911 10.595258 7.417063 28 C 6.136644 8.537544 7.934973 11.942429 8.798404 29 C 6.574807 8.974364 8.560383 12.966994 9.573352 30 C 5.854581 8.179583 7.946956 12.749758 9.092336 31 C 4.506717 6.814223 6.585724 11.490175 7.752058 32 H 6.804148 8.042579 7.147533 9.023005 7.256935 33 H 5.687856 7.593024 7.199475 11.312966 8.078869 34 H 2.488025 4.243585 3.227797 7.126650 3.828785 35 H 2.120851 4.259243 4.328790 9.803540 5.703660 36 H 3.488675 1.079887 2.209990 6.601585 2.936681 37 H 4.818137 2.734795 2.724680 4.588541 2.160855 38 H 6.861836 5.068303 4.649363 2.673666 3.405600 39 H 6.185306 5.879670 4.636445 2.673585 3.405832 40 H 3.776386 4.027530 2.685846 4.597476 2.150747 41 H 4.924711 7.180024 6.336571 9.862509 6.983311 42 H 7.639926 10.041105 9.638477 13.992006 10.646736 43 H 6.488472 8.720464 8.631207 13.624350 9.850678 44 H 3.342546 5.069227 4.941288 9.816977 6.063114 45 H 2.572004 3.923517 3.506235 8.053353 4.429970 46 H 2.756918 4.791095 4.173830 8.553333 5.068206 47 H 2.695011 4.494753 4.395674 9.426566 5.580965 48 H 3.437687 5.711760 5.399010 10.228852 6.520725 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038017 9.086315 9.047962 7.954739 6.739851 27 C 8.738506 9.656426 9.421641 8.214875 7.122622 28 C 10.120423 11.042292 10.789788 9.564644 8.492903 29 C 10.854554 11.875507 11.751706 10.584830 9.432937 30 C 10.305512 11.423887 11.461399 10.390669 9.153086 31 C 8.942624 10.082175 10.175412 9.153677 7.886769 32 H 8.057303 8.513213 8.222760 7.434948 6.917620 33 H 9.090587 10.065541 10.130677 9.236380 8.169508 34 H 5.154183 6.040896 5.872253 4.756107 3.572951 35 H 6.798310 8.069827 8.394567 7.545701 6.169645 36 H 2.924818 4.245401 5.261250 5.280173 4.283838 37 H 1.084657 2.135813 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392080 2.145281 1.083807 41 H 8.325971 9.129216 8.760774 7.498944 6.507962 42 H 11.933834 12.945177 12.795232 11.608972 10.477321 43 H 11.013717 12.184152 12.307341 11.285710 10.016099 44 H 7.009790 8.170628 8.489971 7.733098 6.498172 45 H 5.365326 6.456625 6.742040 6.029604 4.847137 46 H 6.425007 7.410637 7.279855 6.124804 4.893445 47 H 6.780312 7.933959 8.075605 7.110474 5.798239 48 H 7.825448 8.926245 8.915543 7.804965 6.523182 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532160 5.461993 6.242849 7.012797 7.067944 33 H 3.045918 3.541859 3.909870 3.885643 3.429385 34 H 3.199680 3.616847 5.002719 5.884060 5.638903 35 H 2.743142 4.022332 4.969867 5.021928 4.066187 36 H 7.287304 8.326271 9.605108 10.008568 9.167319 37 H 8.326559 9.165867 10.529882 11.147953 10.475186 38 H 10.060290 10.675419 12.061535 12.863378 12.365150 39 H 8.191201 8.269074 9.570657 10.685245 10.631387 40 H 5.930302 6.197260 7.547981 8.539918 8.353134 41 H 2.150819 1.082289 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380722 2.166416 1.083590 44 H 2.746987 3.991183 4.918371 4.970062 4.035705 45 H 3.457270 4.471154 5.688347 6.113937 5.417758 46 H 3.347304 3.693918 4.799861 5.516146 5.289579 47 H 4.007522 4.730850 5.656457 5.989897 5.435217 48 H 2.667814 3.178183 3.938537 4.280699 3.910542 31 32 33 34 35 31 C 0.000000 32 H 6.374530 0.000000 33 H 2.971423 4.165303 0.000000 34 H 4.434303 4.969869 4.927937 0.000000 35 H 2.796881 7.125158 4.719156 3.514305 0.000000 36 H 7.806030 8.863819 8.517193 5.284319 5.202041 37 H 9.093687 8.522158 9.255350 5.683221 6.805671 38 H 11.009807 9.281865 10.905719 7.064959 8.938919 39 H 9.467107 7.470339 9.522613 5.036838 8.088380 40 H 7.143136 6.523207 7.582823 2.782217 5.628261 41 H 3.371854 5.124207 4.131611 3.185917 4.516425 42 H 3.388285 7.770945 4.647658 6.937096 6.028657 43 H 2.134573 7.861031 3.941244 6.556686 4.534348 44 H 2.800196 5.165191 2.693352 3.631616 2.579420 45 H 4.099317 4.605139 3.798212 2.526688 3.094754 46 H 4.288242 7.320813 6.178272 2.622807 3.062951 47 H 4.441889 8.546476 6.759163 3.892449 2.514695 48 H 3.111385 7.776525 5.647438 3.724567 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304517 0.000000 38 H 4.709035 2.464098 0.000000 39 H 6.294596 4.960211 4.302439 0.000000 40 H 4.753914 4.298273 4.959765 2.479109 0.000000 41 H 8.256794 8.865995 10.171183 7.448434 5.535093 42 H 11.070784 12.231035 13.937398 11.670357 9.564968 43 H 9.656330 11.097711 13.092218 11.580662 9.260423 44 H 5.955153 7.009316 8.973238 8.261505 6.070498 45 H 4.829139 5.475237 7.278061 6.601305 4.538709 46 H 5.804335 6.860686 8.437825 6.352899 4.008858 47 H 5.388584 6.968623 8.867201 7.527207 5.132823 48 H 6.710753 8.105309 9.917936 8.070395 5.680352 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967396 4.507341 0.000000 45 H 4.552382 7.169372 6.067003 1.778024 0.000000 46 H 3.522403 6.479098 6.126377 4.755354 4.377977 47 H 4.895805 6.910319 6.019855 4.914840 4.848754 48 H 3.518344 5.183191 4.621507 4.442045 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358672 0.0722449 0.0650782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8861226920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000011 0.000035 -0.000040 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3457. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3457. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 -0.000002936 -0.000001178 2 9 -0.000000863 -0.000001419 -0.000000259 3 9 0.000001085 0.000002778 0.000000829 4 8 0.000000324 0.000000706 0.000000291 5 7 -0.000001474 0.000000820 0.000000843 6 7 -0.000002137 0.000001159 0.000001234 7 7 -0.000002872 0.000002293 0.000001397 8 7 0.000000628 -0.000000827 -0.000000601 9 7 0.000001476 0.000001205 0.000000330 10 6 -0.000002927 0.000002081 0.000001689 11 6 -0.000002442 0.000001336 0.000001093 12 6 -0.000001632 -0.000000110 0.000000425 13 6 0.000000072 -0.000000056 -0.000000140 14 6 0.000000286 -0.000001170 -0.000000687 15 6 0.000001887 -0.000000781 -0.000000885 16 6 0.000000597 -0.000001452 -0.000000830 17 6 0.000000150 -0.000002588 -0.000001093 18 6 0.000000394 -0.000001496 -0.000000613 19 6 0.000000721 0.000000987 -0.000000351 20 6 0.000000618 -0.000000880 -0.000000646 21 6 0.000000146 -0.000001361 -0.000000455 22 6 0.000000508 -0.000000974 -0.000000341 23 6 0.000001100 0.000000199 -0.000000141 24 6 0.000001540 0.000000688 0.000000165 25 6 0.000001189 0.000000197 -0.000000316 26 6 -0.000000160 0.000000474 0.000000131 27 6 0.000000316 0.000001506 0.000000506 28 6 0.000000628 0.000001723 0.000000625 29 6 -0.000000062 0.000001150 0.000000453 30 6 -0.000000506 0.000000122 0.000000202 31 6 -0.000000361 -0.000000446 0.000000139 32 1 -0.000002787 0.000002880 0.000001922 33 1 -0.000002568 0.000000751 0.000001043 34 1 0.000000524 0.000000610 0.000000063 35 1 0.000000149 -0.000001768 -0.000000766 36 1 0.000000018 -0.000003228 -0.000001321 37 1 -0.000000263 -0.000002273 -0.000000855 38 1 0.000000035 -0.000001247 -0.000000569 39 1 0.000001796 0.000001634 0.000000123 40 1 0.000001525 0.000000607 -0.000000174 41 1 0.000000832 0.000001956 0.000000547 42 1 0.000000106 0.000001463 0.000000504 43 1 -0.000000794 -0.000000469 0.000000013 44 1 -0.000001768 -0.000000927 0.000000226 45 1 -0.000001420 -0.000000521 0.000000097 46 1 0.000002223 -0.000000241 -0.000000677 47 1 0.000002258 -0.000001573 -0.000001269 48 1 0.000001895 -0.000000582 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003228 RMS 0.000001232 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 0.000000101 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 66 DE= 7.73D-12 DEPred=-5.65D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00270 0.00331 0.00403 0.00596 Eigenvalues --- 0.00728 0.00951 0.01030 0.01408 0.01643 Eigenvalues --- 0.01745 0.01811 0.01912 0.02068 0.02102 Eigenvalues --- 0.02149 0.02157 0.02178 0.02195 0.02202 Eigenvalues --- 0.02209 0.02212 0.02223 0.02233 0.02247 Eigenvalues --- 0.02255 0.02260 0.02272 0.02294 0.02400 Eigenvalues --- 0.02493 0.02676 0.02821 0.03665 0.04502 Eigenvalues --- 0.04882 0.04986 0.05129 0.05483 0.05567 Eigenvalues --- 0.05663 0.05939 0.06742 0.07031 0.07573 Eigenvalues --- 0.07754 0.08506 0.08697 0.09410 0.12712 Eigenvalues --- 0.14789 0.15553 0.15660 0.15908 0.15963 Eigenvalues --- 0.15986 0.15993 0.15994 0.16002 0.16004 Eigenvalues --- 0.16013 0.16029 0.16258 0.17675 0.18159 Eigenvalues --- 0.19119 0.20012 0.21069 0.21939 0.22023 Eigenvalues --- 0.22546 0.22911 0.23131 0.23512 0.24018 Eigenvalues --- 0.24150 0.24649 0.24782 0.24906 0.24968 Eigenvalues --- 0.25113 0.25217 0.25917 0.26324 0.26913 Eigenvalues --- 0.27776 0.29303 0.30242 0.30714 0.30996 Eigenvalues --- 0.33318 0.33919 0.34396 0.34558 0.34630 Eigenvalues --- 0.34680 0.34741 0.34979 0.35381 0.35487 Eigenvalues --- 0.35492 0.35542 0.35553 0.35574 0.35624 Eigenvalues --- 0.35764 0.35959 0.36188 0.36316 0.37888 Eigenvalues --- 0.38307 0.39595 0.39856 0.41963 0.42543 Eigenvalues --- 0.43038 0.43690 0.45778 0.45936 0.46326 Eigenvalues --- 0.46757 0.46879 0.47205 0.47238 0.47612 Eigenvalues --- 0.48091 0.49446 0.50125 0.51130 0.52641 Eigenvalues --- 0.53081 0.53700 0.54092 0.56118 0.60088 Eigenvalues --- 0.64752 0.68011 1.29782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.50921565D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46661 0.53339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 0.00000 2.64651 R35 2.61897 0.00000 -0.00000 0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 -0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 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-0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 -0.00000 -0.00000 0.00000 0.00000 -3.13383 D99 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D100 0.00420 -0.00000 0.00000 -0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 -0.00000 -0.00000 -3.11103 D102 0.02612 0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 -0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.973697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962947 7.948355 6.665661 2 9 0 -2.010534 10.803472 2.889453 3 9 0 2.351605 9.527663 -0.056457 4 8 0 1.107015 8.410750 4.443516 5 7 0 1.133735 11.171716 5.057066 6 7 0 2.183325 10.902739 5.859229 7 7 0 2.699716 12.558050 4.411445 8 7 0 -0.483228 7.355950 6.490839 9 7 0 3.712821 4.223702 12.038443 10 6 0 3.095117 11.758196 5.437190 11 6 0 1.460141 12.154703 4.198903 12 6 0 -0.086830 10.393307 5.138225 13 6 0 -0.044892 9.172981 4.183264 14 6 0 -1.330319 8.308382 4.366554 15 6 0 -1.303906 7.079795 3.447399 16 6 0 -1.463444 7.861277 5.799187 17 6 0 -2.194601 7.256455 8.036326 18 6 0 -0.876033 7.013190 7.769891 19 6 0 2.938064 4.697151 11.319807 20 6 0 0.107408 6.424087 8.696803 21 6 0 -0.143022 6.371322 10.074299 22 6 0 0.779580 5.802845 10.938214 23 6 0 1.975692 5.284851 10.427230 24 6 0 2.242301 5.339582 9.054874 25 6 0 1.310046 5.907151 8.199046 26 6 0 0.061697 9.664239 2.744581 27 6 0 1.175950 9.352375 1.966560 28 6 0 1.266834 9.841266 0.672431 29 6 0 0.287978 10.639848 0.103562 30 6 0 -0.828558 10.956984 0.870734 31 6 0 -0.919291 10.467340 2.162865 32 1 0 4.075979 11.811378 5.887860 33 1 0 0.771371 12.538913 3.458867 34 1 0 0.972249 7.973975 5.304241 35 1 0 -2.195422 8.928836 4.119147 36 1 0 -2.751079 7.052193 8.938970 37 1 0 -1.057092 6.791746 10.479515 38 1 0 0.584343 5.765138 12.003831 39 1 0 3.171198 4.936808 8.667211 40 1 0 1.505638 5.946991 7.133778 41 1 0 1.965960 8.735316 2.374568 42 1 0 0.401523 11.001119 -0.911384 43 1 0 -1.627583 11.577875 0.483151 44 1 0 -0.935389 11.038201 4.904205 45 1 0 -0.170935 10.053461 6.171986 46 1 0 -0.416169 6.479057 3.655993 47 1 0 -2.191942 6.465883 3.611665 48 1 0 -1.283432 7.386399 2.399220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828926 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660078 4.226031 4.800652 0.000000 5 N 5.455313 3.836740 5.507653 2.828443 0.000000 6 N 5.988559 5.139832 6.075730 3.061486 1.348130 7 N 7.641763 5.251806 5.409859 4.442727 2.188846 8 N 2.555487 5.214216 7.457862 2.798751 4.385241 9 N 9.343753 12.639390 13.276729 9.055635 10.181661 10 C 7.261141 5.785338 5.975637 4.018125 2.082180 11 C 6.583462 3.947919 5.079777 3.768516 1.345083 12 C 4.072211 2.987616 5.803450 2.416282 1.449926 13 C 4.022070 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723442 3.830979 5.624219 2.928520 5.027618 16 C 1.734032 4.174011 7.184707 2.957537 4.272598 17 C 1.716917 6.253440 9.556125 5.014115 5.939956 18 C 2.539502 6.282675 8.831305 4.117090 5.356484 19 C 8.188611 11.525912 12.373244 8.026640 9.186812 20 C 3.984471 7.575619 9.554484 4.799635 6.069679 21 C 4.696576 8.646014 10.900361 6.117808 7.060207 22 C 6.071609 9.877932 11.714449 7.006389 7.971079 23 C 6.755280 10.156931 11.315938 6.806664 8.012660 24 C 6.293540 9.271090 10.028376 5.655579 7.157176 25 C 4.977576 7.949338 9.074485 4.518101 6.133414 26 C 5.240954 2.369173 3.620518 2.355908 2.961306 27 C 6.417421 3.620924 2.346378 2.650796 3.586504 28 C 7.575814 4.072120 1.344007 4.036458 4.583976 29 C 7.802166 3.615401 2.349706 4.947211 5.053256 30 C 6.869399 2.344325 3.607781 4.795260 4.628399 31 C 5.549504 1.353413 4.062899 3.679246 3.617660 32 H 8.066871 6.859443 6.597252 4.739742 3.123490 33 H 6.730667 3.327910 4.891040 4.257220 2.134192 34 H 4.164120 4.768045 5.749230 0.974567 3.211342 35 H 2.834638 2.249575 6.202396 3.358529 4.122315 36 H 2.452739 7.156616 10.634051 6.077801 6.865233 37 H 4.417637 8.637826 11.406629 6.613458 7.306628 38 H 6.770950 10.732664 12.756581 8.026881 8.819890 39 H 7.120629 9.728853 9.891919 5.845402 7.487221 40 H 4.918622 7.345963 8.076903 3.669676 5.634607 41 H 6.582318 4.511638 2.585811 2.263553 3.718123 42 H 8.834627 4.505934 2.589361 5.990215 6.015616 43 H 7.292465 2.556686 4.508712 5.761354 5.358222 44 H 4.094004 2.295705 6.139563 3.359635 2.079055 45 H 3.531362 3.836881 6.740413 2.705414 2.048341 46 H 4.207495 4.672274 5.544083 2.582967 5.136755 47 H 3.481244 4.401042 6.593439 3.918877 5.940889 48 H 4.619425 3.527803 4.881481 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482092 6.443357 0.000000 9 N 9.226678 11.342788 7.628481 0.000000 10 C 1.319579 1.359508 5.770138 10.036269 0.000000 11 C 2.201611 1.320761 5.661950 11.376895 2.088952 12 C 2.435770 3.602660 3.348467 10.005718 3.475211 13 C 3.281139 4.363901 2.969620 10.015968 4.256210 14 C 4.615675 5.856865 2.477353 10.048670 5.712439 15 C 5.708994 6.853441 3.164222 10.350404 6.722954 16 C 4.749003 6.427862 1.301754 8.885606 6.008120 17 C 6.099293 8.074714 2.308079 7.753204 7.416354 18 C 5.304610 7.403419 1.381215 6.859983 6.612610 19 C 8.300413 10.467856 6.487942 1.157946 9.191746 20 C 5.693819 7.918955 2.466475 5.385839 6.928506 21 C 6.611539 8.855771 3.731811 4.830907 7.810681 22 C 7.333178 9.587410 4.877085 3.508291 8.431440 23 C 7.243645 9.466429 5.082412 2.596087 8.249715 24 C 6.415944 8.595170 4.250709 3.508462 7.417111 25 C 5.585092 7.778917 2.869289 4.832008 6.711859 26 C 3.966890 4.255786 4.433914 11.371281 4.564694 27 C 4.309444 4.309951 5.216099 11.583689 4.638583 28 C 5.373039 4.838831 6.564555 12.912246 5.451620 29 C 6.065407 5.296587 7.223300 13.976333 6.130116 30 C 5.827475 5.248691 6.683732 13.808654 6.073688 31 C 4.845504 4.745987 5.348108 12.568474 5.338819 32 H 2.099663 2.152073 6.403186 9.774169 1.080750 33 H 3.229925 2.150880 6.134328 12.304633 3.150092 34 H 3.217511 4.979455 1.976963 8.180756 4.341033 35 H 5.108581 6.100738 3.321220 10.943532 6.142664 36 H 6.975661 8.973522 3.350934 7.706432 8.281723 37 H 6.981949 9.175258 4.069052 5.637125 8.205578 38 H 8.167486 10.404940 5.836392 3.487779 9.238047 39 H 6.667307 8.741691 4.893227 3.488135 7.547857 40 H 5.161703 7.248657 2.520739 5.647754 6.258990 41 H 4.109480 4.393240 4.984461 10.807251 4.448870 42 H 7.001835 6.003185 8.298370 14.986530 6.937795 43 H 6.624277 5.926024 7.431454 14.701311 6.846818 44 H 3.264476 3.970736 4.034951 10.905990 4.128856 45 H 2.522227 4.196797 2.734184 9.137012 3.756746 46 H 5.583957 6.872670 2.968128 9.612526 6.585673 47 H 6.624212 7.853818 3.464327 10.531106 7.700266 48 H 6.029487 6.830849 4.169245 11.308396 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550130 0.000000 14 C 4.754887 2.547283 1.559952 0.000000 15 C 5.827470 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956876 2.518743 1.506673 2.483359 17 C 7.216356 4.762513 4.810448 3.914174 4.677905 18 C 6.681678 4.355881 4.268418 3.669687 4.344128 19 C 10.416651 8.933540 8.936517 8.922321 9.254519 20 C 7.409517 5.334408 5.286932 4.936464 5.475217 21 C 8.398685 6.367444 6.524049 6.143307 6.765012 22 C 9.285880 7.447340 7.593874 7.342758 7.879328 23 C 9.287233 7.637008 7.628068 7.536792 7.918057 24 C 8.404648 6.804787 6.607480 6.599828 6.859133 25 C 7.419944 5.607627 5.350515 5.236930 5.548512 26 C 3.205168 2.506618 1.523976 2.531176 3.006357 27 C 3.594045 3.568980 2.537009 3.623711 3.675214 28 C 4.222009 4.698986 3.806990 4.768803 4.683468 29 C 4.521125 5.054612 4.348157 5.121301 5.137054 30 C 4.213001 4.367994 3.843130 4.414478 4.679504 31 C 3.557294 3.090508 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181541 6.619170 7.568811 33 H 1.081515 2.856637 3.538436 4.810237 5.840281 34 H 4.351815 2.646201 1.931006 2.508567 3.070554 35 H 4.876035 2.762129 2.165293 1.092967 2.159861 36 H 8.138686 5.718997 5.868384 4.950106 5.679121 37 H 8.633879 6.514755 6.807174 6.304215 7.042340 38 H 10.124745 8.307043 8.553982 8.274178 8.860380 39 H 8.659763 7.269241 6.956593 7.080030 7.201763 40 H 6.866677 5.127174 4.638609 4.612629 4.771391 41 H 3.908485 3.821084 2.739792 3.875014 3.818867 42 H 5.344760 6.099647 5.431096 6.173065 6.106084 43 H 4.865550 5.044486 4.688204 5.085152 5.396690 44 H 2.735433 1.091195 2.189015 2.810151 4.234037 45 H 3.311900 1.091435 2.178565 2.765692 4.189235 46 H 6.002353 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239753 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024198 2.501918 3.721187 1.401068 22 C 5.973098 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539945 4.939428 3.765123 2.454939 2.421185 25 C 4.155741 3.758943 2.487256 3.722055 1.400473 26 C 3.861003 6.236255 5.758571 10.318912 6.777139 27 C 4.886595 7.252280 6.584913 10.595254 7.417063 28 C 6.136644 8.537548 7.934975 11.942426 8.798405 29 C 6.574807 8.974369 8.560384 12.966988 9.573351 30 C 5.854582 8.179590 7.946957 12.749748 9.092334 31 C 4.506718 6.814231 6.585725 11.490164 7.752055 32 H 6.804144 8.042600 7.147522 9.022922 7.256902 33 H 5.687862 7.593055 7.199478 11.312920 8.078856 34 H 2.488027 4.243592 3.227799 7.126643 3.828783 35 H 2.120851 4.259243 4.328790 9.803538 5.703659 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818142 2.734786 2.724680 4.588540 2.160855 38 H 6.861839 5.068299 4.649363 2.673666 3.405600 39 H 6.185304 5.879676 4.636446 2.673585 3.405832 40 H 3.776384 4.027538 2.685848 4.597476 2.150748 41 H 4.924710 7.180028 6.336573 9.862508 6.983312 42 H 7.639926 10.041110 9.638478 13.992001 10.646735 43 H 6.488473 8.720472 8.631208 13.624339 9.850675 44 H 3.342556 5.069260 4.941294 9.816950 6.063107 45 H 2.572009 3.923549 3.506239 8.053323 4.429959 46 H 2.756918 4.791084 4.173839 8.553369 5.068226 47 H 2.695010 4.494734 4.395680 9.426602 5.580984 48 H 3.437687 5.711750 5.399016 10.228879 6.520739 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038033 9.086327 9.047956 7.954715 6.739827 27 C 8.738524 9.656441 9.421638 8.214853 7.122600 28 C 10.120441 11.042307 10.789786 9.564625 8.492882 29 C 10.854569 11.875519 11.751701 10.584810 9.432916 30 C 10.305525 11.423896 11.461392 10.390646 9.153064 31 C 8.942637 10.082184 10.175404 9.153653 7.886745 32 H 8.057323 8.513212 8.222690 7.434817 6.917504 33 H 9.090612 10.065550 10.130640 9.236303 8.169439 34 H 5.154200 6.040908 5.872248 4.756081 3.572921 35 H 6.798313 8.069828 8.394565 7.545696 6.169640 36 H 2.924810 4.245397 5.261252 5.280181 4.283847 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325991 9.129234 8.760774 7.498924 6.507940 42 H 11.933850 12.945190 12.795228 11.608952 10.477301 43 H 11.013729 12.184159 12.307333 11.285687 10.016077 44 H 7.009813 8.170638 8.489948 7.733048 6.498125 45 H 5.365350 6.456636 6.742014 6.029545 4.847078 46 H 6.425018 7.410655 7.279888 6.124849 4.893488 47 H 6.780313 7.933969 8.075638 7.110526 5.798289 48 H 7.825455 8.926258 8.915567 7.804998 6.523211 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462002 6.242863 7.012813 7.067957 33 H 3.045914 3.541848 3.909860 3.885639 3.429388 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969868 5.021928 4.066188 36 H 7.287314 8.326277 9.605113 10.008575 9.167328 37 H 8.326591 9.165900 10.529915 11.147983 10.475214 38 H 10.060311 10.675443 12.061560 12.863399 12.365169 39 H 8.191162 8.269037 9.570622 10.685210 10.631350 40 H 5.930257 6.197216 7.547941 8.539880 8.353097 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991181 4.918369 4.970060 4.035703 45 H 3.457270 4.471155 5.688348 6.113937 5.417756 46 H 3.347299 3.693912 4.799853 5.516138 5.289571 47 H 4.007518 4.730846 5.656451 5.989890 5.435210 48 H 2.667809 3.178178 3.938531 4.280690 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374539 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434303 4.969850 4.927922 0.000000 35 H 2.796881 7.125157 4.719161 3.514306 0.000000 36 H 7.806041 8.863849 8.517234 5.284327 5.202042 37 H 9.093716 8.522231 9.255415 5.683253 6.805677 38 H 11.009825 9.281899 10.905752 7.064980 8.938922 39 H 9.467069 7.470150 9.522500 5.036797 8.088374 40 H 7.143096 6.523037 7.582714 2.782153 5.628254 41 H 3.371854 5.124213 4.131597 3.185919 4.516426 42 H 3.388285 7.770963 4.647654 6.937097 6.028658 43 H 2.134573 7.861045 3.941251 6.556686 4.534348 44 H 2.800195 5.165190 2.693357 3.631611 2.579422 45 H 4.099315 4.605136 3.798213 2.526681 3.094750 46 H 4.288236 7.320811 6.178265 2.622824 3.062951 47 H 4.441883 8.546473 6.759161 3.892462 2.514694 48 H 3.111376 7.776525 5.647430 3.724579 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304496 0.000000 38 H 4.709026 2.464097 0.000000 39 H 6.294606 4.960210 4.302440 0.000000 40 H 4.753927 4.298273 4.959765 2.479108 0.000000 41 H 8.256799 8.866030 10.171211 7.448397 5.535046 42 H 11.070789 12.231066 13.937421 11.670323 9.564931 43 H 9.656341 11.097738 13.092234 11.580626 9.260387 44 H 5.955192 7.009371 8.973264 8.261433 6.070423 45 H 4.829177 5.475297 7.278089 6.601223 4.538617 46 H 5.804320 6.860686 8.437837 6.352955 4.008918 47 H 5.388559 6.968603 8.867200 7.527276 5.132896 48 H 6.710738 8.105308 9.917945 8.070436 5.680392 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967394 4.507339 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522399 6.479089 6.126369 4.755357 4.377982 47 H 4.895802 6.910311 6.019847 4.914842 4.848755 48 H 3.518342 5.183181 4.621496 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722452 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864169640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000000 -0.000018 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2791 2672. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000083 -0.000002898 -0.000001195 2 9 -0.000000959 -0.000001317 -0.000000291 3 9 0.000001034 0.000002806 0.000000835 4 8 0.000000432 0.000000802 0.000000263 5 7 -0.000001906 0.000000777 0.000000824 6 7 -0.000002033 0.000001380 0.000001084 7 7 -0.000002878 0.000002169 0.000001650 8 7 0.000000565 -0.000000884 -0.000000577 9 7 0.000001283 0.000001266 0.000000162 10 6 -0.000002598 0.000002160 0.000001642 11 6 -0.000002554 0.000001145 0.000001176 12 6 -0.000001428 -0.000000315 0.000000278 13 6 -0.000000140 0.000000055 -0.000000025 14 6 0.000000542 -0.000001095 -0.000000590 15 6 0.000001824 -0.000000868 -0.000000840 16 6 0.000000445 -0.000001524 -0.000000716 17 6 0.000000129 -0.000002578 -0.000001089 18 6 0.000000438 -0.000001454 -0.000000732 19 6 0.000001073 0.000000861 -0.000000056 20 6 0.000000628 -0.000000892 -0.000000527 21 6 0.000000212 -0.000001412 -0.000000574 22 6 0.000000466 -0.000000877 -0.000000487 23 6 0.000000992 0.000000214 -0.000000148 24 6 0.000001356 0.000000743 0.000000032 25 6 0.000001252 0.000000172 -0.000000260 26 6 -0.000000009 0.000000402 0.000000102 27 6 0.000000419 0.000001436 0.000000513 28 6 0.000000510 0.000001755 0.000000664 29 6 0.000000051 0.000001164 0.000000391 30 6 -0.000000483 0.000000075 0.000000203 31 6 -0.000000432 -0.000000334 0.000000068 32 1 -0.000002756 0.000002907 0.000001937 33 1 -0.000002537 0.000000789 0.000001018 34 1 0.000000501 0.000000562 0.000000064 35 1 0.000000111 -0.000001745 -0.000000727 36 1 0.000000045 -0.000003227 -0.000001322 37 1 -0.000000264 -0.000002200 -0.000000834 38 1 0.000000060 -0.000001221 -0.000000533 39 1 0.000001810 0.000001577 0.000000133 40 1 0.000001511 0.000000576 -0.000000193 41 1 0.000000831 0.000001986 0.000000566 42 1 0.000000099 0.000001448 0.000000547 43 1 -0.000000823 -0.000000477 0.000000015 44 1 -0.000001811 -0.000000902 0.000000135 45 1 -0.000001449 -0.000000544 0.000000163 46 1 0.000002207 -0.000000201 -0.000000701 47 1 0.000002241 -0.000001624 -0.000001276 48 1 0.000001910 -0.000000637 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003227 RMS 0.000001226 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 0.000000020 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 67 DE= -2.50D-11 DEPred=-4.97D-11 R= 5.03D-01 Trust test= 5.03D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00270 0.00309 0.00376 0.00597 Eigenvalues --- 0.00727 0.00954 0.01061 0.01412 0.01642 Eigenvalues --- 0.01748 0.01811 0.01913 0.02069 0.02102 Eigenvalues --- 0.02149 0.02157 0.02177 0.02195 0.02202 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02246 Eigenvalues --- 0.02256 0.02261 0.02274 0.02295 0.02400 Eigenvalues --- 0.02493 0.02672 0.02822 0.03666 0.04513 Eigenvalues --- 0.04855 0.04964 0.05144 0.05475 0.05560 Eigenvalues --- 0.05663 0.05943 0.06746 0.07019 0.07436 Eigenvalues --- 0.07733 0.08515 0.08687 0.09429 0.12712 Eigenvalues --- 0.14591 0.15536 0.15615 0.15902 0.15972 Eigenvalues --- 0.15985 0.15993 0.15994 0.16002 0.16003 Eigenvalues --- 0.16013 0.16027 0.16221 0.17634 0.18066 Eigenvalues --- 0.19141 0.19997 0.20990 0.21950 0.22016 Eigenvalues --- 0.22522 0.22907 0.23136 0.23489 0.23997 Eigenvalues --- 0.24119 0.24647 0.24777 0.24916 0.24967 Eigenvalues --- 0.25113 0.25223 0.25915 0.26332 0.26806 Eigenvalues --- 0.27875 0.29303 0.30262 0.30659 0.31002 Eigenvalues --- 0.33317 0.33844 0.34403 0.34554 0.34626 Eigenvalues --- 0.34671 0.34740 0.34984 0.35382 0.35488 Eigenvalues --- 0.35493 0.35537 0.35550 0.35575 0.35605 Eigenvalues --- 0.35764 0.35964 0.36177 0.36270 0.37728 Eigenvalues --- 0.38545 0.39499 0.39794 0.41975 0.42549 Eigenvalues --- 0.43060 0.43725 0.45785 0.45952 0.46319 Eigenvalues --- 0.46774 0.46887 0.47205 0.47288 0.47551 Eigenvalues --- 0.48086 0.49502 0.50107 0.50707 0.52578 Eigenvalues --- 0.53090 0.53694 0.54129 0.56124 0.60086 Eigenvalues --- 0.64656 0.67929 1.29865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.56864497D-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= 1.37865207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92730 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23920 -0.00000 0.00000 -0.00000 -0.00000 1.23920 D6 -0.88043 -0.00000 0.00000 -0.00000 -0.00000 -0.88044 D7 -2.97871 0.00000 0.00000 -0.00000 -0.00000 -2.97872 D8 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 0.00000 0.00000 -0.00736 D11 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0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.082534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962950 7.948349 6.665658 2 9 0 -2.010532 10.803476 2.889457 3 9 0 2.351600 9.527661 -0.056462 4 8 0 1.107014 8.410744 4.443512 5 7 0 1.133740 11.171709 5.057067 6 7 0 2.183332 10.902728 5.859226 7 7 0 2.699721 12.558045 4.411449 8 7 0 -0.483229 7.355949 6.490838 9 7 0 3.712825 4.223717 12.038448 10 6 0 3.095124 11.758186 5.437190 11 6 0 1.460145 12.154700 4.198907 12 6 0 -0.086826 10.393302 5.138226 13 6 0 -0.044892 9.172979 4.183263 14 6 0 -1.330321 8.308382 4.366553 15 6 0 -1.303911 7.079795 3.447396 16 6 0 -1.463446 7.861275 5.799185 17 6 0 -2.194604 7.256450 8.036323 18 6 0 -0.876035 7.013188 7.769890 19 6 0 2.938067 4.697164 11.319810 20 6 0 0.107407 6.424088 8.696803 21 6 0 -0.143028 6.371315 10.074297 22 6 0 0.779575 5.802842 10.938213 23 6 0 1.975694 5.284860 10.427231 24 6 0 2.242307 5.339597 9.054877 25 6 0 1.310051 5.907163 8.199048 26 6 0 0.061697 9.664239 2.744581 27 6 0 1.175947 9.352373 1.966557 28 6 0 1.266830 9.841266 0.672429 29 6 0 0.287976 10.639851 0.103562 30 6 0 -0.828558 10.956989 0.870738 31 6 0 -0.919290 10.467343 2.162867 32 1 0 4.075986 11.811366 5.887859 33 1 0 0.771375 12.538914 3.458875 34 1 0 0.972249 7.973970 5.304237 35 1 0 -2.195422 8.928837 4.119147 36 1 0 -2.751082 7.052186 8.938966 37 1 0 -1.057103 6.791730 10.479512 38 1 0 0.584335 5.765129 12.003829 39 1 0 3.171209 4.936832 8.667216 40 1 0 1.505646 5.947008 7.133781 41 1 0 1.965956 8.735311 2.374563 42 1 0 0.401521 11.001124 -0.911383 43 1 0 -1.627582 11.577883 0.483156 44 1 0 -0.935385 11.038199 4.904209 45 1 0 -0.170931 10.053455 6.171986 46 1 0 -0.416175 6.479055 3.655990 47 1 0 -2.191948 6.465886 3.611662 48 1 0 -1.283436 7.386400 2.399217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828927 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660080 4.226031 4.800652 0.000000 5 N 5.455317 3.836739 5.507654 2.828444 0.000000 6 N 5.988564 5.139832 6.075730 3.061485 1.348130 7 N 7.641767 5.251805 5.409866 4.442730 2.188846 8 N 2.555487 5.214215 7.457863 2.798751 4.385238 9 N 9.343753 12.639385 13.276731 9.055633 10.181648 10 C 7.261146 5.785337 5.975640 4.018127 2.082180 11 C 6.583465 3.947919 5.079783 3.768520 1.345083 12 C 4.072214 2.987615 5.803451 2.416282 1.449926 13 C 4.022072 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840189 15 C 3.723439 3.830980 5.624218 2.928520 5.027618 16 C 1.734033 4.174011 7.184707 2.957538 4.272598 17 C 1.716917 6.253439 9.556126 5.014117 5.939958 18 C 2.539502 6.282673 8.831307 4.117091 5.356482 19 C 8.188611 11.525907 12.373246 8.026638 9.186800 20 C 3.984471 7.575616 9.554486 4.799635 6.069674 21 C 4.696575 8.646013 10.900365 6.117811 7.060207 22 C 6.071608 9.877930 11.714453 7.006391 7.971076 23 C 6.755281 10.156926 11.315939 6.806663 8.012650 24 C 6.293541 9.271084 10.028376 5.655575 7.157160 25 C 4.977576 7.949333 9.074484 4.518096 6.133399 26 C 5.240955 2.369173 3.620518 2.355908 2.961307 27 C 6.417422 3.620924 2.346378 2.650796 3.586505 28 C 7.575814 4.072120 1.344007 4.036458 4.583976 29 C 7.802166 3.615401 2.349706 4.947212 5.053256 30 C 6.869399 2.344325 3.607781 4.795260 4.628398 31 C 5.549504 1.353413 4.062899 3.679246 3.617659 32 H 8.066876 6.859442 6.597254 4.739743 3.123490 33 H 6.730670 3.327910 4.891048 4.257224 2.134192 34 H 4.164122 4.768044 5.749231 0.974567 3.211340 35 H 2.834638 2.249576 6.202395 3.358529 4.122316 36 H 2.452739 7.156616 10.634052 6.077803 6.865235 37 H 4.417636 8.637827 11.406634 6.613464 7.306635 38 H 6.770950 10.732663 12.756586 8.026885 8.819891 39 H 7.120630 9.728845 9.891916 5.845395 7.487199 40 H 4.918624 7.345956 8.076899 3.669667 5.634586 41 H 6.582318 4.511638 2.585811 2.263553 3.718124 42 H 8.834627 4.505934 2.589361 5.990215 6.015616 43 H 7.292465 2.556686 4.508712 5.761354 5.358221 44 H 4.094007 2.295704 6.139564 3.359635 2.079054 45 H 3.531367 3.836881 6.740414 2.705414 2.048341 46 H 4.207492 4.672276 5.544084 2.582967 5.136756 47 H 3.481240 4.401043 6.593438 3.918877 5.940890 48 H 4.619423 3.527805 4.881479 3.307971 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482088 6.443356 0.000000 9 N 9.226662 11.342773 7.628481 0.000000 10 C 1.319579 1.359508 5.770136 10.036253 0.000000 11 C 2.201611 1.320761 5.661948 11.376882 2.088952 12 C 2.435770 3.602661 3.348464 10.005708 3.475211 13 C 3.281138 4.363903 2.969619 10.015965 4.256211 14 C 4.615675 5.856867 2.477353 10.048670 5.712440 15 C 5.708993 6.853444 3.164224 10.350409 6.722955 16 C 4.749003 6.427863 1.301753 8.885606 6.008121 17 C 6.099296 8.074716 2.308079 7.753205 7.416356 18 C 5.304609 7.403418 1.381215 6.859983 6.612609 19 C 8.300399 10.467842 6.487942 1.157946 9.191731 20 C 5.693814 7.918950 2.466475 5.385839 6.928501 21 C 6.611541 8.855772 3.731812 4.830907 7.810683 22 C 7.333176 9.587407 4.877086 3.508290 8.431437 23 C 7.243633 9.466418 5.082412 2.596086 8.249702 24 C 6.415924 8.595152 4.250708 3.508462 7.417091 25 C 5.585074 7.778902 2.869289 4.832008 6.711841 26 C 3.966889 4.255789 4.433913 11.371278 4.564695 27 C 4.309443 4.309956 5.216099 11.583688 4.638584 28 C 5.373039 4.838837 6.564555 12.912247 5.451622 29 C 6.065406 5.296591 7.223300 13.976332 6.130117 30 C 5.827473 5.248693 6.683732 13.808651 6.073688 31 C 4.845503 4.745988 5.348107 12.568470 5.338819 32 H 2.099663 2.152073 6.403184 9.774151 1.080750 33 H 3.229925 2.150880 6.134326 12.304621 3.150092 34 H 3.217507 4.979455 1.976964 8.180754 4.341032 35 H 5.108582 6.100739 3.321220 10.943531 6.142665 36 H 6.975665 8.973524 3.350934 7.706433 8.281726 37 H 6.981959 9.175266 4.069054 5.637125 8.205588 38 H 8.167488 10.404941 5.836393 3.487778 9.238049 39 H 6.667279 8.741666 4.893227 3.488135 7.547829 40 H 5.161677 7.248635 2.520737 5.647754 6.258965 41 H 4.109480 4.393246 4.984462 10.807252 4.448873 42 H 7.001834 6.003189 8.298370 14.986530 6.937796 43 H 6.624276 5.926024 7.431454 14.701308 6.846817 44 H 3.264476 3.970735 4.034947 10.905979 4.128855 45 H 2.522228 4.196797 2.734179 9.137000 3.756746 46 H 5.583956 6.872674 2.968131 9.612533 6.585675 47 H 6.624212 7.853820 3.464330 10.531114 7.700267 48 H 6.029486 6.830851 4.169246 11.308402 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754889 2.547283 1.559952 0.000000 15 C 5.827473 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956876 2.518743 1.506673 2.483359 17 C 7.216357 4.762514 4.810449 3.914174 4.677905 18 C 6.681676 4.355878 4.268417 3.669687 4.344130 19 C 10.416639 8.933530 8.936514 8.922321 9.254524 20 C 7.409512 5.334403 5.286931 4.936465 5.475220 21 C 8.398685 6.367444 6.524051 6.143308 6.765013 22 C 9.285877 7.447337 7.593874 7.342759 7.879331 23 C 9.287223 7.636999 7.628065 7.536792 7.918061 24 C 8.404632 6.804774 6.607475 6.599828 6.859139 25 C 7.419930 5.607615 5.350510 5.236930 5.548518 26 C 3.205171 2.506618 1.523976 2.531176 3.006357 27 C 3.594050 3.568980 2.537009 3.623710 3.675213 28 C 4.222014 4.698986 3.806990 4.768802 4.683468 29 C 4.521128 5.054612 4.348157 5.121301 5.137055 30 C 4.213002 4.367994 3.843130 4.414478 4.679505 31 C 3.557295 3.090508 2.553811 3.112281 3.643272 32 H 3.132580 4.461150 5.181541 6.619170 7.568812 33 H 1.081515 2.856638 3.538439 4.810240 5.840285 34 H 4.351815 2.646199 1.931005 2.508567 3.070556 35 H 4.876036 2.762129 2.165293 1.092967 2.159861 36 H 8.138687 5.718998 5.868385 4.950106 5.679120 37 H 8.633885 6.514760 6.807178 6.304217 7.042339 38 H 10.124745 8.307043 8.553983 8.274179 8.860382 39 H 8.659742 7.269225 6.956585 7.080029 7.201771 40 H 6.866658 5.127158 4.638601 4.612629 4.771399 41 H 3.908491 3.821084 2.739792 3.875014 3.818866 42 H 5.344763 6.099647 5.431097 6.173065 6.106085 43 H 4.865551 5.044486 4.688204 5.085152 5.396691 44 H 2.735432 1.091195 2.189015 2.810151 4.234037 45 H 3.311899 1.091434 2.178565 2.765693 4.189235 46 H 6.002356 4.198432 2.770035 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024197 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315410 5.195671 4.263911 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155741 3.758945 2.487256 3.722055 1.400473 26 C 3.861004 6.236255 5.758571 10.318910 6.777139 27 C 4.886595 7.252281 6.584914 10.595253 7.417064 28 C 6.136644 8.537549 7.934976 11.942426 8.798405 29 C 6.574807 8.974370 8.560385 12.966987 9.573351 30 C 5.854582 8.179590 7.946957 12.749745 9.092333 31 C 4.506718 6.814231 6.585724 11.490161 7.752053 32 H 6.804145 8.042603 7.147521 9.022906 7.256897 33 H 5.687863 7.593056 7.199476 11.312909 8.078851 34 H 2.488028 4.243594 3.227801 7.126642 3.828784 35 H 2.120851 4.259243 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734784 2.724680 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673665 3.405600 39 H 6.185304 5.879677 4.636446 2.673585 3.405832 40 H 3.776384 4.027540 2.685848 4.597476 2.150748 41 H 4.924711 7.180029 6.336574 9.862509 6.983314 42 H 7.639926 10.041110 9.638478 13.992000 10.646736 43 H 6.488473 8.720472 8.631208 13.624336 9.850674 44 H 3.342556 5.069260 4.941291 9.816939 6.063101 45 H 2.572010 3.923550 3.506236 8.053311 4.429952 46 H 2.756918 4.791083 4.173840 8.553375 5.068230 47 H 2.695011 4.494733 4.395682 9.426610 5.580988 48 H 3.437687 5.711749 5.399017 10.228884 6.520741 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038035 9.086327 9.047954 7.954711 6.739823 27 C 8.738527 9.656443 9.421638 8.214851 7.122598 28 C 10.120443 11.042309 10.789786 9.564623 8.492880 29 C 10.854571 11.875520 11.751701 10.584807 9.432914 30 C 10.305526 11.423896 11.461390 10.390642 9.153061 31 C 8.942637 10.082183 10.175401 9.153648 7.886741 32 H 8.057326 8.513211 8.222677 7.434795 6.917485 33 H 9.090612 10.065547 10.130631 9.236290 8.169427 34 H 5.154204 6.040911 5.872247 4.756077 3.572916 35 H 6.798313 8.069828 8.394565 7.545696 6.169640 36 H 2.924809 4.245396 5.261253 5.280182 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325995 9.129237 8.760775 7.498922 6.507938 42 H 11.933852 12.945191 12.795228 11.608950 10.477299 43 H 11.013729 12.184158 12.307330 11.285683 10.016074 44 H 7.009811 8.170634 8.489939 7.733035 6.498113 45 H 5.365349 6.456632 6.742004 6.029530 4.847064 46 H 6.425020 7.410658 7.279894 6.124857 4.893495 47 H 6.780315 7.933973 8.075645 7.110537 5.798299 48 H 7.825457 8.926260 8.915571 7.805003 6.523216 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462003 6.242864 7.012813 7.067957 33 H 3.045918 3.541855 3.909867 3.885645 3.429391 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022332 4.969867 5.021927 4.066187 36 H 7.287314 8.326278 9.605114 10.008575 9.167328 37 H 8.326595 9.165905 10.529919 11.147987 10.475217 38 H 10.060313 10.675447 12.061564 12.863402 12.365169 39 H 8.191157 8.269032 9.570618 10.685206 10.631345 40 H 5.930251 6.197211 7.547936 8.539876 8.353092 41 H 2.150819 1.082289 2.146898 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991181 4.918369 4.970060 4.035703 45 H 3.457270 4.471155 5.688348 6.113937 5.417756 46 H 3.347301 3.693913 4.799854 5.516140 5.289573 47 H 4.007519 4.730845 5.656450 5.989890 5.435210 48 H 2.667809 3.178177 3.938530 4.280691 3.910533 31 32 33 34 35 31 C 0.000000 32 H 6.374539 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969849 4.927923 0.000000 35 H 2.796881 7.125158 4.719163 3.514307 0.000000 36 H 7.806041 8.863853 8.517234 5.284329 5.202042 37 H 9.093718 8.522243 9.255420 5.683259 6.805677 38 H 11.009825 9.281902 10.905751 7.064983 8.938922 39 H 9.467063 7.470118 9.522482 5.036790 8.088372 40 H 7.143090 6.523010 7.582699 2.782143 5.628253 41 H 3.371854 5.124216 4.131604 3.185920 4.516425 42 H 3.388285 7.770963 4.647660 6.937097 6.028657 43 H 2.134573 7.861044 3.941253 6.556686 4.534348 44 H 2.800195 5.165190 2.693355 3.631609 2.579423 45 H 4.099315 4.605136 3.798213 2.526679 3.094751 46 H 4.288238 7.320812 6.178270 2.622826 3.062951 47 H 4.441883 8.546474 6.759164 3.892464 2.514694 48 H 3.111378 7.776525 5.647435 3.724580 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304492 0.000000 38 H 4.709024 2.464096 0.000000 39 H 6.294609 4.960210 4.302439 0.000000 40 H 4.753930 4.298273 4.959765 2.479108 0.000000 41 H 8.256800 8.866036 10.171216 7.448392 5.535041 42 H 11.070790 12.231069 13.937423 11.670319 9.564928 43 H 9.656340 11.097740 13.092234 11.580621 9.260382 44 H 5.955193 7.009374 8.973262 8.261417 6.070408 45 H 4.829179 5.475302 7.278088 6.601204 4.538598 46 H 5.804318 6.860686 8.437840 6.352965 4.008928 47 H 5.388557 6.968602 8.867202 7.527289 5.132909 48 H 6.710738 8.105308 9.917946 8.070443 5.680398 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507339 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522399 6.479091 6.126371 4.755357 4.377981 47 H 4.895801 6.910311 6.019848 4.914842 4.848755 48 H 3.518340 5.183182 4.621499 4.442044 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864852524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000001 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2205. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2564 468. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000045 -0.000002884 -0.000001197 2 9 -0.000000994 -0.000001318 -0.000000272 3 9 0.000001000 0.000002829 0.000000899 4 8 0.000000384 0.000000898 0.000000222 5 7 -0.000001990 0.000000692 0.000000890 6 7 -0.000002092 0.000001485 0.000001108 7 7 -0.000002857 0.000002131 0.000001567 8 7 0.000000613 -0.000000876 -0.000000518 9 7 0.000001324 0.000001225 0.000000189 10 6 -0.000002583 0.000002168 0.000001686 11 6 -0.000002493 0.000001118 0.000001136 12 6 -0.000001343 -0.000000223 0.000000272 13 6 -0.000000044 -0.000000073 -0.000000011 14 6 0.000000492 -0.000001096 -0.000000602 15 6 0.000001818 -0.000000877 -0.000000872 16 6 0.000000445 -0.000001521 -0.000000717 17 6 0.000000183 -0.000002570 -0.000001108 18 6 0.000000442 -0.000001466 -0.000000754 19 6 0.000000954 0.000000931 -0.000000160 20 6 0.000000612 -0.000000874 -0.000000541 21 6 0.000000221 -0.000001353 -0.000000566 22 6 0.000000564 -0.000000896 -0.000000492 23 6 0.000001032 0.000000179 -0.000000101 24 6 0.000001353 0.000000687 0.000000098 25 6 0.000001230 0.000000140 -0.000000265 26 6 -0.000000021 0.000000362 0.000000175 27 6 0.000000466 0.000001464 0.000000469 28 6 0.000000538 0.000001779 0.000000577 29 6 0.000000051 0.000001116 0.000000450 30 6 -0.000000488 0.000000062 0.000000155 31 6 -0.000000470 -0.000000280 0.000000020 32 1 -0.000002762 0.000002910 0.000001938 33 1 -0.000002561 0.000000773 0.000001015 34 1 0.000000488 0.000000522 0.000000105 35 1 0.000000114 -0.000001725 -0.000000743 36 1 0.000000038 -0.000003223 -0.000001329 37 1 -0.000000256 -0.000002181 -0.000000842 38 1 0.000000060 -0.000001202 -0.000000542 39 1 0.000001778 0.000001565 0.000000131 40 1 0.000001492 0.000000566 -0.000000196 41 1 0.000000849 0.000001988 0.000000573 42 1 0.000000099 0.000001442 0.000000554 43 1 -0.000000812 -0.000000494 0.000000017 44 1 -0.000001844 -0.000000888 0.000000125 45 1 -0.000001462 -0.000000569 0.000000169 46 1 0.000002233 -0.000000211 -0.000000682 47 1 0.000002249 -0.000001615 -0.000001267 48 1 0.000001903 -0.000000617 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003223 RMS 0.000001225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000050 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 68 DE= -2.09D-11 DEPred=-1.08D-12 R= 1.93D+01 Trust test= 1.93D+01 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00220 0.00267 0.00377 0.00629 Eigenvalues --- 0.00727 0.00940 0.01022 0.01373 0.01644 Eigenvalues --- 0.01760 0.01814 0.01919 0.02069 0.02102 Eigenvalues --- 0.02149 0.02157 0.02176 0.02195 0.02202 Eigenvalues --- 0.02209 0.02212 0.02224 0.02233 0.02248 Eigenvalues --- 0.02250 0.02259 0.02271 0.02293 0.02401 Eigenvalues --- 0.02492 0.02766 0.02821 0.03653 0.04516 Eigenvalues --- 0.04878 0.04933 0.05137 0.05492 0.05568 Eigenvalues --- 0.05663 0.05939 0.06755 0.07064 0.07294 Eigenvalues --- 0.07703 0.08504 0.08679 0.09407 0.12681 Eigenvalues --- 0.14789 0.15536 0.15556 0.15904 0.15976 Eigenvalues --- 0.15984 0.15992 0.15999 0.16002 0.16003 Eigenvalues --- 0.16012 0.16037 0.16229 0.17605 0.18117 Eigenvalues --- 0.19110 0.19912 0.20913 0.22004 0.22053 Eigenvalues --- 0.22612 0.22905 0.23117 0.23469 0.24009 Eigenvalues --- 0.24110 0.24653 0.24776 0.24914 0.24967 Eigenvalues --- 0.25168 0.25240 0.25909 0.26344 0.26784 Eigenvalues --- 0.27757 0.29290 0.30203 0.30705 0.30942 Eigenvalues --- 0.33313 0.33857 0.34328 0.34555 0.34612 Eigenvalues --- 0.34673 0.34735 0.34979 0.35380 0.35486 Eigenvalues --- 0.35495 0.35526 0.35553 0.35589 0.35613 Eigenvalues --- 0.35761 0.35975 0.36129 0.36259 0.37427 Eigenvalues --- 0.38955 0.39465 0.39703 0.41983 0.42559 Eigenvalues --- 0.43103 0.43788 0.45786 0.45936 0.46313 Eigenvalues --- 0.46736 0.46885 0.47194 0.47271 0.47586 Eigenvalues --- 0.48079 0.49437 0.49996 0.50676 0.52601 Eigenvalues --- 0.53058 0.53677 0.54143 0.56116 0.60077 Eigenvalues --- 0.64757 0.68268 1.30027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-7.01354933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11163187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010355 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 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27684 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000615 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-5.561412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962899 7.948473 6.665701 2 9 0 -2.010552 10.803420 2.889415 3 9 0 2.351658 9.527695 -0.056426 4 8 0 1.107039 8.410795 4.443543 5 7 0 1.133681 11.171772 5.057054 6 7 0 2.183274 10.902838 5.859228 7 7 0 2.699622 12.558150 4.411431 8 7 0 -0.483216 7.355925 6.490837 9 7 0 3.712770 4.223527 12.038401 10 6 0 3.095041 11.758320 5.437188 11 6 0 1.460062 12.154760 4.198883 12 6 0 -0.086863 10.393329 5.138214 13 6 0 -0.044884 9.172994 4.183268 14 6 0 -1.330293 8.308366 4.366555 15 6 0 -1.303836 7.079761 3.447425 16 6 0 -1.463422 7.861288 5.799196 17 6 0 -2.194560 7.256566 8.036368 18 6 0 -0.876012 7.013220 7.769907 19 6 0 2.938026 4.697014 11.319776 20 6 0 0.107416 6.424078 8.696808 21 6 0 -0.142957 6.371411 10.074317 22 6 0 0.779631 5.802893 10.938221 23 6 0 1.975670 5.284758 10.427211 24 6 0 2.242222 5.339390 9.054841 25 6 0 1.309983 5.907003 8.199024 26 6 0 0.061710 9.664238 2.744581 27 6 0 1.175981 9.352396 1.966577 28 6 0 1.266868 9.841276 0.672445 29 6 0 0.287998 10.639825 0.103554 30 6 0 -0.828557 10.956939 0.870709 31 6 0 -0.919292 10.467307 2.162844 32 1 0 4.075897 11.811540 5.887866 33 1 0 0.771286 12.538939 3.458837 34 1 0 0.972266 7.974002 5.304258 35 1 0 -2.195407 8.928793 4.119125 36 1 0 -2.751027 7.052354 8.939029 37 1 0 -1.056969 6.791945 10.479552 38 1 0 0.584439 5.765262 12.003849 39 1 0 3.171063 4.936507 8.667157 40 1 0 1.505529 5.946767 7.133745 41 1 0 1.966003 8.735363 2.374602 42 1 0 0.401546 11.001087 -0.911394 43 1 0 -1.627594 11.577804 0.483108 44 1 0 -0.935438 11.038197 4.904180 45 1 0 -0.170965 10.053494 6.171979 46 1 0 -0.416088 6.479049 3.656045 47 1 0 -2.191859 6.465832 3.611688 48 1 0 -1.283351 7.386346 2.399240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828874 0.000000 3 F 8.713522 5.416118 0.000000 4 O 4.660056 4.226031 4.800652 0.000000 5 N 5.455215 3.836736 5.507644 2.828445 0.000000 6 N 5.988469 5.139829 6.075717 3.061490 1.348130 7 N 7.641662 5.251795 5.409850 4.442736 2.188846 8 N 2.555488 5.214232 7.457865 2.798763 4.385291 9 N 9.343751 12.639436 13.276735 9.055657 10.181798 10 C 7.261048 5.785332 5.975626 4.018135 2.082181 11 C 6.583360 3.947909 5.079771 3.768522 1.345083 12 C 4.072115 2.987617 5.803447 2.416280 1.449926 13 C 4.022032 2.862899 4.883056 1.405567 2.479441 14 C 2.842710 2.978253 5.882711 2.440697 3.840189 15 C 3.723500 3.830986 5.624232 2.928518 5.027618 16 C 1.734031 4.174005 7.184710 2.957536 4.272590 17 C 1.716917 6.253411 9.556120 5.014099 5.939893 18 C 2.539501 6.282674 8.831304 4.117087 5.356490 19 C 8.188609 11.525954 12.373249 8.026660 9.186939 20 C 3.984471 7.575634 9.554485 4.799642 6.069731 21 C 4.696579 8.646007 10.900331 6.117778 7.060185 22 C 6.071611 9.877938 11.714422 7.006368 7.971094 23 C 6.755279 10.156966 11.315941 6.806681 8.012769 24 C 6.293535 9.271148 10.028413 5.655638 7.157363 25 C 4.977570 7.949390 9.074523 4.518164 6.133584 26 C 5.240925 2.369173 3.620518 2.355908 2.961302 27 C 6.417406 3.620925 2.346378 2.650797 3.586498 28 C 7.575800 4.072120 1.344007 4.036459 4.583968 29 C 7.802146 3.615401 2.349706 4.947212 5.053248 30 C 6.869368 2.344324 3.607781 4.795260 4.628392 31 C 5.549467 1.353413 4.062898 3.679246 3.617654 32 H 8.066782 6.859437 6.597239 4.739753 3.123490 33 H 6.730564 3.327896 4.891036 4.257223 2.134192 34 H 4.164097 4.768047 5.749227 0.974567 3.211370 35 H 2.834629 2.249574 6.202396 3.358529 4.122316 36 H 2.452741 7.156579 10.634045 6.077781 6.865150 37 H 4.417644 8.637791 11.406573 6.613397 7.306525 38 H 6.770955 10.732657 12.756536 8.026842 8.819863 39 H 7.120622 9.728932 9.891984 5.845494 7.487477 40 H 4.918611 7.346036 8.076977 3.669798 5.634855 41 H 6.582310 4.511638 2.585811 2.263554 3.718117 42 H 8.834609 4.505934 2.589361 5.990216 6.015608 43 H 7.292430 2.556685 4.508712 5.761354 5.358216 44 H 4.093892 2.295706 6.139563 3.359634 2.079054 45 H 3.531256 3.836886 6.740409 2.705410 2.048342 46 H 4.207551 4.672283 5.544105 2.582966 5.136756 47 H 3.481339 4.401048 6.593453 3.918876 5.940889 48 H 4.619476 3.527816 4.881492 3.307965 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482152 6.443410 0.000000 9 N 9.226848 11.342975 7.628478 0.000000 10 C 1.319579 1.359508 5.770198 10.036469 0.000000 11 C 2.201611 1.320761 5.661996 11.377047 2.088952 12 C 2.435771 3.602660 3.348508 10.005811 3.475212 13 C 3.281141 4.363903 2.969639 10.016003 4.256214 14 C 4.615680 5.856867 2.477348 10.048662 5.712444 15 C 5.708996 6.853446 3.164181 10.350328 6.722959 16 C 4.749002 6.427857 1.301754 8.885604 6.008119 17 C 6.099234 8.074650 2.308080 7.753202 7.416293 18 C 5.304625 7.403429 1.381215 6.859981 6.612625 19 C 8.300571 10.468024 6.487939 1.157946 9.191928 20 C 5.693886 7.919017 2.466474 5.385838 6.928576 21 C 6.611517 8.855749 3.731806 4.830907 7.810659 22 C 7.333200 9.587432 4.877080 3.508290 8.431465 23 C 7.243782 9.466569 5.082410 2.596086 8.249868 24 C 6.416180 8.595404 4.250711 3.508460 7.417370 25 C 5.585307 7.779121 2.869293 4.832007 6.712085 26 C 3.966886 4.255784 4.433925 11.371309 4.564692 27 C 4.309436 4.309948 5.216106 11.583706 4.638577 28 C 5.373028 4.838823 6.564560 12.912262 5.451610 29 C 6.065396 5.296575 7.223307 13.976356 6.130104 30 C 5.827467 5.248679 6.683742 13.808687 6.073678 31 C 4.845499 4.745978 5.348120 12.568509 5.338812 32 H 2.099663 2.152073 6.403249 9.774400 1.080750 33 H 3.229925 2.150880 6.134365 12.304769 3.150092 34 H 3.217547 4.979489 1.976972 8.180777 4.341072 35 H 5.108586 6.100736 3.321224 10.943538 6.142667 36 H 6.975580 8.973433 3.350934 7.706428 8.281638 37 H 6.981834 9.175140 4.069043 5.637126 8.205456 38 H 8.167455 10.404909 5.836386 3.487778 9.238014 39 H 6.667631 8.742019 4.893231 3.488133 7.548219 40 H 5.162012 7.248947 2.520746 5.647754 6.259313 41 H 4.109473 4.393241 4.984467 10.807260 4.448868 42 H 7.001824 6.003172 8.298376 14.986552 6.937782 43 H 6.624270 5.926010 7.431464 14.701349 6.846807 44 H 3.264476 3.970733 4.034986 10.906084 4.128855 45 H 2.522229 4.196797 2.734236 9.137112 3.756747 46 H 5.583960 6.872680 2.968075 9.612427 6.585682 47 H 6.624216 7.853821 3.464278 10.531005 7.700272 48 H 6.029487 6.830852 4.169210 11.308319 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340065 1.550130 0.000000 14 C 4.754886 2.547282 1.559952 0.000000 15 C 5.827472 3.914016 2.551088 1.534591 0.000000 16 C 5.435224 2.956864 2.518739 1.506672 2.483360 17 C 7.216291 4.762453 4.810424 3.914174 4.677932 18 C 6.681683 4.355881 4.268417 3.669683 4.344113 19 C 10.416788 8.933626 8.936549 8.922314 9.254447 20 C 7.409568 5.334444 5.286945 4.936460 5.475178 21 C 8.398663 6.367424 6.524029 6.143298 6.764991 22 C 9.285897 7.447348 7.593866 7.342749 7.879293 23 C 9.287349 7.637082 7.628096 7.536785 7.917992 24 C 8.404842 6.804917 6.607541 6.599826 6.859047 25 C 7.420116 5.607750 5.350576 5.236928 5.548433 26 C 3.205165 2.506617 1.523976 2.531178 3.006364 27 C 3.594042 3.568977 2.537009 3.623714 3.675224 28 C 4.222002 4.698983 3.806990 4.768806 4.683481 29 C 4.521116 5.054611 4.348157 5.121304 5.137067 30 C 4.212991 4.367993 3.843130 4.414479 4.679515 31 C 3.557285 3.090508 2.553811 3.112281 3.643280 32 H 3.132580 4.461151 5.181546 6.619177 7.568818 33 H 1.081515 2.856636 3.538434 4.810232 5.840281 34 H 4.351843 2.646218 1.931009 2.508558 3.070527 35 H 4.876031 2.762131 2.165294 1.092966 2.159861 36 H 8.138599 5.718923 5.868355 4.950107 5.679157 37 H 8.633773 6.514673 6.807122 6.304202 7.042343 38 H 10.124717 8.307021 8.553957 8.274166 8.860355 39 H 8.660034 7.269417 6.956681 7.080029 7.201657 40 H 6.866925 5.127355 4.638711 4.612631 4.771285 41 H 3.908484 3.821081 2.739792 3.875018 3.818875 42 H 5.344750 6.099646 5.431096 6.173068 6.106098 43 H 4.865540 5.044486 4.688204 5.085152 5.396700 44 H 2.735430 1.091195 2.189014 2.810147 4.234036 45 H 3.311899 1.091435 2.178565 2.765694 4.189233 46 H 6.002359 4.198429 2.770036 2.164948 1.092005 47 H 6.785663 4.710257 3.502132 2.169574 1.092006 48 H 5.788160 4.239754 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224404 1.367036 0.000000 19 C 7.737065 6.608746 5.702040 0.000000 20 C 3.595728 2.535411 1.474233 4.227891 0.000000 21 C 4.715933 3.024205 2.501918 3.721187 1.401068 22 C 5.973094 4.402241 3.774156 2.455041 2.421090 23 C 6.315408 5.195669 4.263910 1.438140 2.789752 24 C 5.539945 4.939422 3.765122 2.454938 2.421184 25 C 4.155741 3.758936 2.487254 3.722054 1.400473 26 C 3.861001 6.236236 5.758569 10.318938 6.777148 27 C 4.886596 7.252269 6.584911 10.595269 7.417068 28 C 6.136645 8.537538 7.934973 11.942440 8.798408 29 C 6.574806 8.974356 8.560383 12.967008 9.573357 30 C 5.854579 8.179571 7.946956 12.749777 9.092343 31 C 4.506714 6.814209 6.585723 11.490196 7.752066 32 H 6.804147 8.042542 7.147542 9.023130 7.256979 33 H 5.687849 7.592990 7.199478 11.313042 8.078898 34 H 2.488020 4.243575 3.227795 7.126663 3.828790 35 H 2.120851 4.259241 4.328792 9.803544 5.703663 36 H 3.488675 1.079887 2.209990 6.601584 2.936681 37 H 4.818136 2.734801 2.724680 4.588540 2.160855 38 H 6.861835 5.068307 4.649363 2.673665 3.405600 39 H 6.185305 5.879667 4.636444 2.673584 3.405831 40 H 3.776384 4.027525 2.685844 4.597476 2.150747 41 H 4.924713 7.180022 6.336572 9.862516 6.983314 42 H 7.639926 10.041098 9.638477 13.992019 10.646741 43 H 6.488469 8.720451 8.631207 13.624372 9.850686 44 H 3.342540 5.069193 4.941291 9.817036 6.063140 45 H 2.571999 3.923479 3.506241 8.053417 4.430002 46 H 2.756917 4.791109 4.173815 8.553274 5.068173 47 H 2.695015 4.494781 4.395665 9.426508 5.580937 48 H 3.437687 5.711773 5.399001 10.228807 6.520702 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400037 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407310 1.386966 0.000000 26 C 8.038012 9.086316 9.047977 7.954768 6.739878 27 C 8.738497 9.656421 9.421651 8.214899 7.122646 28 C 10.120414 11.042287 10.789797 9.564667 8.492924 29 C 10.854548 11.875505 11.751718 10.584854 9.432958 30 C 10.305510 11.423890 11.461416 10.390695 9.153109 31 C 8.942622 10.082180 10.175430 9.153706 7.886794 32 H 8.057302 8.513243 8.222864 7.435108 6.917752 33 H 9.090591 10.065564 10.130741 9.236473 8.169587 34 H 5.154173 6.040891 5.872265 4.756137 3.572984 35 H 6.798314 8.069831 8.394571 7.545705 6.169648 36 H 2.924823 4.245405 5.261249 5.280169 4.283834 37 H 1.084657 2.135814 3.386924 3.876130 3.403879 38 H 2.149329 1.084011 2.156895 3.409731 3.875977 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392080 2.145281 1.083807 41 H 8.325960 9.129207 8.760780 7.498968 6.507986 42 H 11.933828 12.945175 12.795243 11.608994 10.477341 43 H 11.013717 12.184158 12.307360 11.285738 10.016122 44 H 7.009796 8.170650 8.490022 7.733169 6.498236 45 H 5.365330 6.456648 6.742097 6.029688 4.847217 46 H 6.424983 7.410602 7.279803 6.124739 4.893385 47 H 6.780301 7.933935 8.075554 7.110405 5.798175 48 H 7.825433 8.926221 8.915504 7.804916 6.523139 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532165 5.461997 6.242852 7.012800 7.067947 33 H 3.045909 3.541846 3.909855 3.885631 3.429377 34 H 3.199681 3.616847 5.002718 5.884059 5.638903 35 H 2.743142 4.022333 4.969867 5.021926 4.066185 36 H 7.287291 8.326264 9.605101 10.008558 9.167304 37 H 8.326541 9.165845 10.529862 11.147935 10.475171 38 H 10.060284 10.675406 12.061522 12.863369 12.365148 39 H 8.191241 8.269112 9.570692 10.685280 10.631424 40 H 5.930343 6.197301 7.548017 8.539951 8.353167 41 H 2.150819 1.082288 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380722 2.166416 1.083590 44 H 2.746987 3.991181 4.918369 4.970062 4.035705 45 H 3.457269 4.471152 5.688345 6.113936 5.417758 46 H 3.347311 3.693929 4.799873 5.516157 5.289587 47 H 4.007524 4.730855 5.656462 5.989901 5.435219 48 H 2.667816 3.178186 3.938542 4.280705 3.910547 31 32 33 34 35 31 C 0.000000 32 H 6.374533 0.000000 33 H 2.971415 4.165303 0.000000 34 H 4.434303 4.969891 4.927943 0.000000 35 H 2.796879 7.125162 4.719153 3.514302 0.000000 36 H 7.806013 8.863766 8.517148 5.284308 5.202039 37 H 9.093672 8.522103 9.255318 5.683197 6.805674 38 H 11.009806 9.281865 10.905726 7.064947 8.938923 39 H 9.467146 7.470560 9.522737 5.036882 8.088384 40 H 7.143172 6.523387 7.582928 2.782279 5.628263 41 H 3.371854 5.124211 4.131598 3.185916 4.516427 42 H 3.388285 7.770948 4.647646 6.937096 6.028656 43 H 2.134573 7.861033 3.941239 6.556686 4.534345 44 H 2.800197 5.165189 2.693353 3.631623 2.579422 45 H 4.099317 4.605137 3.798212 2.526698 3.094758 46 H 4.288248 7.320821 6.178270 2.622788 3.062952 47 H 4.441889 8.546481 6.759158 3.892436 2.514693 48 H 3.111389 7.776528 5.647432 3.724551 2.483746 36 37 38 39 40 36 H 0.000000 37 H 2.304529 0.000000 38 H 4.709040 2.464098 0.000000 39 H 6.294591 4.960210 4.302439 0.000000 40 H 4.753907 4.298272 4.959764 2.479110 0.000000 41 H 8.256790 8.865971 10.171166 7.448472 5.535138 42 H 11.070774 12.231018 13.937390 11.670391 9.564999 43 H 9.656313 11.097700 13.092219 11.580699 9.260453 44 H 5.955108 7.009294 8.973247 8.261596 6.070580 45 H 4.829092 5.475207 7.278068 6.601411 4.538814 46 H 5.804355 6.860677 8.437795 6.352821 4.008782 47 H 5.388620 6.968635 8.867186 7.527120 5.132737 48 H 6.710772 8.105307 9.917917 8.070335 5.680297 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967396 4.507342 0.000000 45 H 4.552380 7.169371 6.067003 1.778025 0.000000 46 H 3.522415 6.479109 6.126384 4.755355 4.377975 47 H 4.895811 6.910323 6.019856 4.914839 4.848754 48 H 3.518345 5.183197 4.621513 4.442047 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358679 0.0722443 0.0650782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8854595351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000036 0.000046 -0.000050 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2625. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2835 2388. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 5 cycles NFock= 5 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 -0.000000071 -0.000002947 -0.000001190 2 9 -0.000000936 -0.000001382 -0.000000241 3 9 0.000001015 0.000002769 0.000000880 4 8 0.000000436 0.000000691 0.000000268 5 7 -0.000001780 0.000000757 0.000000872 6 7 -0.000002049 0.000001170 0.000001422 7 7 -0.000002880 0.000002268 0.000001507 8 7 0.000000732 -0.000000797 -0.000000525 9 7 0.000001473 0.000001238 0.000000326 10 6 -0.000002829 0.000002141 0.000001435 11 6 -0.000002344 0.000001337 0.000001042 12 6 -0.000001480 -0.000000011 0.000000344 13 6 -0.000000042 -0.000000286 0.000000103 14 6 0.000000399 -0.000000951 -0.000000687 15 6 0.000001737 -0.000000839 -0.000000913 16 6 0.000000501 -0.000001461 -0.000000802 17 6 0.000000229 -0.000002609 -0.000001110 18 6 0.000000411 -0.000001539 -0.000000587 19 6 0.000001167 0.000000681 0.000000052 20 6 0.000000527 -0.000000854 -0.000000598 21 6 0.000000075 -0.000001341 -0.000000541 22 6 -0.000000046 -0.000000736 -0.000000177 23 6 0.000001034 0.000000256 -0.000000179 24 6 0.000001539 0.000000798 -0.000000501 25 6 0.000001241 0.000000194 -0.000000379 26 6 -0.000000107 0.000000425 0.000000107 27 6 0.000000363 0.000001444 0.000000490 28 6 0.000000624 0.000001815 0.000000443 29 6 -0.000000060 0.000001119 0.000000534 30 6 -0.000000431 0.000000130 0.000000168 31 6 -0.000000421 -0.000000373 -0.000000054 32 1 -0.000002820 0.000002839 0.000001931 33 1 -0.000002569 0.000000825 0.000001067 34 1 0.000000479 0.000000623 0.000000000 35 1 0.000000167 -0.000001777 -0.000000762 36 1 0.000000034 -0.000003233 -0.000001323 37 1 -0.000000209 -0.000002308 -0.000000838 38 1 0.000000032 -0.000001267 -0.000000476 39 1 0.000001917 0.000001598 0.000000122 40 1 0.000001557 0.000000596 -0.000000099 41 1 0.000000837 0.000001919 0.000000583 42 1 0.000000121 0.000001446 0.000000539 43 1 -0.000000799 -0.000000468 0.000000051 44 1 -0.000001802 -0.000000966 0.000000315 45 1 -0.000001475 -0.000000549 0.000000091 46 1 0.000002280 -0.000000244 -0.000000660 47 1 0.000002320 -0.000001542 -0.000001276 48 1 0.000001903 -0.000000600 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003233 RMS 0.000001232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000123 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 69 DE= 1.88D-10 DEPred=-5.56D-11 R=-3.39D+00 Trust test=-3.39D+00 RLast= 2.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00262 0.00317 0.00399 0.00635 Eigenvalues --- 0.00726 0.00902 0.00998 0.01359 0.01643 Eigenvalues --- 0.01738 0.01810 0.01921 0.02070 0.02102 Eigenvalues --- 0.02149 0.02157 0.02170 0.02195 0.02202 Eigenvalues --- 0.02209 0.02212 0.02222 0.02234 0.02245 Eigenvalues --- 0.02249 0.02258 0.02271 0.02293 0.02394 Eigenvalues --- 0.02492 0.02743 0.02821 0.03648 0.04505 Eigenvalues --- 0.04878 0.04965 0.05129 0.05462 0.05561 Eigenvalues --- 0.05662 0.05946 0.06738 0.07046 0.07499 Eigenvalues --- 0.07686 0.08487 0.08678 0.09402 0.12680 Eigenvalues --- 0.14589 0.15279 0.15576 0.15897 0.15973 Eigenvalues --- 0.15985 0.15990 0.15993 0.16002 0.16002 Eigenvalues --- 0.16012 0.16029 0.16185 0.17485 0.18133 Eigenvalues --- 0.19099 0.19932 0.20602 0.21946 0.22021 Eigenvalues --- 0.22519 0.22903 0.23131 0.23405 0.23948 Eigenvalues --- 0.24088 0.24651 0.24777 0.24917 0.24956 Eigenvalues --- 0.25120 0.25218 0.25907 0.26370 0.26883 Eigenvalues --- 0.27734 0.29290 0.30199 0.30705 0.30965 Eigenvalues --- 0.33306 0.33920 0.34331 0.34549 0.34607 Eigenvalues --- 0.34680 0.34739 0.34966 0.35383 0.35483 Eigenvalues --- 0.35493 0.35532 0.35550 0.35579 0.35617 Eigenvalues --- 0.35762 0.35973 0.36168 0.36291 0.37619 Eigenvalues --- 0.38647 0.39468 0.39584 0.41959 0.42548 Eigenvalues --- 0.42967 0.43735 0.45761 0.45944 0.46293 Eigenvalues --- 0.46657 0.46884 0.47196 0.47288 0.47568 Eigenvalues --- 0.48084 0.49445 0.50100 0.51012 0.52512 Eigenvalues --- 0.52924 0.53661 0.54132 0.56117 0.60043 Eigenvalues --- 0.64638 0.67883 1.29833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.10814319D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30371 0.69629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27684 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 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3.14089 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 -0.00000 -0.00000 0.00000 -0.00000 -3.13383 D99 3.13783 0.00000 0.00000 -0.00000 0.00000 3.13783 D100 0.00420 -0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 0.00000 -0.00000 -3.11103 D102 0.02612 0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00055 0.00000 0.00000 -0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14025 0.00000 0.00000 -0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D116 3.13980 -0.00000 -0.00000 0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.186746D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962934 7.948389 6.665674 2 9 0 -2.010540 10.803456 2.889440 3 9 0 2.351621 9.527670 -0.056448 4 8 0 1.107021 8.410765 4.443525 5 7 0 1.133719 11.171734 5.057063 6 7 0 2.183308 10.902770 5.859233 7 7 0 2.699695 12.558073 4.411439 8 7 0 -0.483224 7.355945 6.490840 9 7 0 3.712807 4.223649 12.038429 10 6 0 3.095096 11.758230 5.437192 11 6 0 1.460123 12.154716 4.198893 12 6 0 -0.086841 10.393317 5.138221 13 6 0 -0.044891 9.172987 4.183266 14 6 0 -1.330312 8.308380 4.366556 15 6 0 -1.303888 7.079787 3.447408 16 6 0 -1.463438 7.861282 5.799191 17 6 0 -2.194590 7.256487 8.036339 18 6 0 -0.876027 7.013200 7.769897 19 6 0 2.938054 4.697110 11.319797 20 6 0 0.107410 6.424086 8.696805 21 6 0 -0.143006 6.371340 10.074304 22 6 0 0.779592 5.802851 10.938215 23 6 0 1.975687 5.284824 10.427223 24 6 0 2.242282 5.339533 9.054865 25 6 0 1.310032 5.907116 8.199040 26 6 0 0.061700 9.664239 2.744581 27 6 0 1.175959 9.352381 1.966565 28 6 0 1.266843 9.841267 0.672435 29 6 0 0.287983 10.639838 0.103558 30 6 0 -0.828559 10.956968 0.870725 31 6 0 -0.919292 10.467329 2.162857 32 1 0 4.075955 11.811423 5.887867 33 1 0 0.771354 12.538915 3.458851 34 1 0 0.972253 7.973986 5.304248 35 1 0 -2.195419 8.928826 4.119142 36 1 0 -2.751064 7.052238 8.938987 37 1 0 -1.057062 6.791790 10.479526 38 1 0 0.584366 5.765160 12.003834 39 1 0 3.171166 4.936733 8.667195 40 1 0 1.505612 5.946940 7.133770 41 1 0 1.965972 8.735330 2.374580 42 1 0 0.401529 11.001105 -0.911389 43 1 0 -1.627587 11.577850 0.483135 44 1 0 -0.935404 11.038204 4.904196 45 1 0 -0.170946 10.053475 6.171983 46 1 0 -0.416147 6.479057 3.656008 47 1 0 -2.191919 6.465871 3.611675 48 1 0 -1.283412 7.386386 2.399227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828913 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660072 4.226031 4.800652 0.000000 5 N 5.455286 3.836742 5.507651 2.828442 0.000000 6 N 5.988532 5.139834 6.075731 3.061488 1.348130 7 N 7.641736 5.251807 5.409853 4.442725 2.188846 8 N 2.555487 5.214221 7.457862 2.798754 4.385255 9 N 9.343752 12.639405 13.276728 9.055641 10.181702 10 C 7.261114 5.785340 5.975636 4.018126 2.082180 11 C 6.583436 3.947921 5.079770 3.768513 1.345083 12 C 4.072186 2.987616 5.803449 2.416282 1.449926 13 C 4.022060 2.862899 4.883056 1.405567 2.479441 14 C 2.842708 2.978252 5.882708 2.440697 3.840188 15 C 3.723458 3.830978 5.624222 2.928520 5.027618 16 C 1.734032 4.174010 7.184707 2.957536 4.272595 17 C 1.716917 6.253434 9.556123 5.014110 5.939940 18 C 2.539502 6.282676 8.831304 4.117088 5.356487 19 C 8.188610 11.525926 12.373243 8.026645 9.186850 20 C 3.984471 7.575625 9.554483 4.799636 6.069695 21 C 4.696577 8.646016 10.900353 6.117801 7.060206 22 C 6.071610 9.877938 11.714442 7.006384 7.971089 23 C 6.755280 10.156943 11.315937 6.806668 8.012693 24 C 6.293539 9.271106 10.028382 5.655593 7.157227 25 C 4.977574 7.949352 9.074491 4.518115 6.133458 26 C 5.240947 2.369173 3.620518 2.355908 2.961306 27 C 6.417417 3.620924 2.346378 2.650797 3.586503 28 C 7.575811 4.072120 1.344007 4.036459 4.583975 29 C 7.802162 3.615401 2.349706 4.947212 5.053256 30 C 6.869391 2.344324 3.607781 4.795260 4.628399 31 C 5.549495 1.353413 4.062899 3.679245 3.617660 32 H 8.066844 6.859445 6.597252 4.739743 3.123490 33 H 6.730643 3.327910 4.891029 4.257215 2.134192 34 H 4.164113 4.768045 5.749230 0.974567 3.211349 35 H 2.834636 2.249574 6.202397 3.358529 4.122316 36 H 2.452739 7.156608 10.634049 6.077795 6.865211 37 H 4.417639 8.637823 11.406616 6.613444 7.306609 38 H 6.770952 10.732668 12.756570 8.026872 8.819891 39 H 7.120627 9.728873 9.891931 5.845424 7.487287 40 H 4.918620 7.345980 8.076917 3.669704 5.634669 41 H 6.582316 4.511638 2.585811 2.263554 3.718121 42 H 8.834623 4.505934 2.589361 5.990215 6.015615 43 H 7.292456 2.556686 4.508712 5.761354 5.358223 44 H 4.093976 2.295706 6.139562 3.359635 2.079055 45 H 3.531333 3.836882 6.740413 2.705413 2.048341 46 H 4.207511 4.672274 5.544087 2.582967 5.136755 47 H 3.481269 4.401042 6.593443 3.918877 5.940889 48 H 4.619438 3.527802 4.881485 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482107 6.443370 0.000000 9 N 9.226727 11.342840 7.628480 0.000000 10 C 1.319579 1.359508 5.770152 10.036325 0.000000 11 C 2.201611 1.320761 5.661962 11.376939 2.088952 12 C 2.435770 3.602660 3.348480 10.005748 3.475211 13 C 3.281140 4.363900 2.969625 10.015979 4.256211 14 C 4.615676 5.856865 2.477352 10.048667 5.712439 15 C 5.708995 6.853440 3.164211 10.350381 6.722955 16 C 4.749001 6.427860 1.301754 8.885605 6.008118 17 C 6.099275 8.074697 2.308080 7.753204 7.416335 18 C 5.304613 7.403421 1.381215 6.859983 6.612612 19 C 8.300459 10.467902 6.487941 1.157947 9.191796 20 C 5.693837 7.918971 2.466474 5.385839 6.928524 21 C 6.611536 8.855769 3.731811 4.830907 7.810678 22 C 7.333188 9.587420 4.877084 3.508290 8.431450 23 C 7.243684 9.466468 5.082411 2.596086 8.249756 24 C 6.416007 8.595228 4.250709 3.508461 7.417177 25 C 5.585147 7.778967 2.869290 4.832007 6.711914 26 C 3.966892 4.255785 4.433917 11.371289 4.564695 27 C 4.309445 4.309947 5.216100 11.583692 4.638582 28 C 5.373041 4.838827 6.564556 12.912249 5.451620 29 C 6.065409 5.296585 7.223301 13.976339 6.130117 30 C 5.827477 5.248691 6.683735 13.808664 6.073690 31 C 4.845506 4.745987 5.348112 12.568485 5.338821 32 H 2.099663 2.152073 6.403200 9.774232 1.080750 33 H 3.229925 2.150880 6.134338 12.304673 3.150092 34 H 3.217520 4.979460 1.976965 8.180762 4.341041 35 H 5.108582 6.100738 3.321221 10.943534 6.142664 36 H 6.975637 8.973499 3.350934 7.706431 8.281698 37 H 6.981923 9.175234 4.069051 5.637126 8.205551 38 H 8.167483 10.404939 5.836391 3.487779 9.238044 39 H 6.667391 8.741772 4.893228 3.488134 7.547948 40 H 5.161780 7.248725 2.520740 5.647753 6.259068 41 H 4.109481 4.393234 4.984462 10.807252 4.448869 42 H 7.001837 6.003183 8.298371 14.986536 6.937797 43 H 6.624279 5.926025 7.431457 14.701323 6.846821 44 H 3.264475 3.970737 4.034964 10.906022 4.128856 45 H 2.522226 4.196797 2.734201 9.137046 3.756746 46 H 5.583959 6.872669 2.968114 9.612497 6.585674 47 H 6.624213 7.853817 3.464313 10.531075 7.700267 48 H 6.029489 6.830848 4.169235 11.308374 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550130 0.000000 14 C 4.754886 2.547283 1.559952 0.000000 15 C 5.827468 3.914017 2.551087 1.534592 0.000000 16 C 5.435231 2.956874 2.518742 1.506672 2.483359 17 C 7.216340 4.762499 4.810442 3.914174 4.677912 18 C 6.681680 4.355883 4.268418 3.669686 4.344124 19 C 10.416690 8.933568 8.936527 8.922319 9.254498 20 C 7.409532 5.334421 5.286936 4.936463 5.475206 21 C 8.398685 6.367445 6.524046 6.143306 6.765005 22 C 9.285891 7.447349 7.593874 7.342756 7.879317 23 C 9.287267 7.637032 7.628077 7.536790 7.918038 24 C 8.404698 6.804824 6.607496 6.599827 6.859109 25 C 7.419987 5.607661 5.350530 5.236929 5.548490 26 C 3.205165 2.506618 1.523976 2.531177 3.006358 27 C 3.594039 3.568979 2.537009 3.623712 3.675216 28 C 4.222003 4.698985 3.806990 4.768804 4.683471 29 C 4.521121 5.054612 4.348157 5.121302 5.137056 30 C 4.213000 4.367994 3.843130 4.414477 4.679505 31 C 3.557293 3.090509 2.553811 3.112280 3.643271 32 H 3.132580 4.461150 5.181542 6.619171 7.568812 33 H 1.081515 2.856637 3.538433 4.810235 5.840277 34 H 4.351819 2.646206 1.931007 2.508564 3.070548 35 H 4.876034 2.762129 2.165294 1.092967 2.159861 36 H 8.138665 5.718979 5.868376 4.950107 5.679130 37 H 8.633860 6.514741 6.807164 6.304213 7.042339 38 H 10.124746 8.307045 8.553979 8.274176 8.860371 39 H 8.659830 7.269289 6.956615 7.080028 7.201733 40 H 6.866736 5.127221 4.638633 4.612629 4.771363 41 H 3.908478 3.821083 2.739792 3.875016 3.818870 42 H 5.344757 6.099647 5.431096 6.173066 6.106086 43 H 4.865551 5.044486 4.688204 5.085151 5.396690 44 H 2.735434 1.091195 2.189015 2.810151 4.234037 45 H 3.311900 1.091435 2.178565 2.765692 4.189234 46 H 6.002351 4.198431 2.770034 2.164948 1.092005 47 H 6.785661 4.710258 3.502132 2.169574 1.092006 48 H 5.788156 4.239753 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608747 5.702041 0.000000 20 C 3.595729 2.535412 1.474233 4.227892 0.000000 21 C 4.715937 3.024199 2.501918 3.721187 1.401068 22 C 5.973097 4.402238 3.774157 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539945 4.939427 3.765123 2.454939 2.421185 25 C 4.155740 3.758942 2.487255 3.722055 1.400473 26 C 3.861003 6.236250 5.758571 10.318920 6.777142 27 C 4.886595 7.252277 6.584912 10.595257 7.417064 28 C 6.136644 8.537546 7.934974 11.942429 8.798405 29 C 6.574807 8.974366 8.560384 12.966993 9.573352 30 C 5.854581 8.179586 7.946957 12.749757 9.092337 31 C 4.506717 6.814226 6.585725 11.490174 7.752059 32 H 6.804142 8.042580 7.147524 9.022978 7.256920 33 H 5.687859 7.593041 7.199480 11.312956 8.078869 34 H 2.488024 4.243586 3.227797 7.126649 3.828785 35 H 2.120851 4.259243 4.328791 9.803540 5.703661 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818141 2.734789 2.724680 4.588540 2.160855 38 H 6.861839 5.068301 4.649363 2.673666 3.405600 39 H 6.185304 5.879674 4.636445 2.673585 3.405832 40 H 3.776383 4.027535 2.685847 4.597476 2.150747 41 H 4.924711 7.180026 6.336572 9.862509 6.983311 42 H 7.639926 10.041107 9.638478 13.992005 10.646737 43 H 6.488472 8.720468 8.631209 13.624350 9.850679 44 H 3.342554 5.069246 4.941298 9.816980 6.063121 45 H 2.572007 3.923531 3.506243 8.053355 4.429975 46 H 2.756918 4.791091 4.173832 8.553341 5.068211 47 H 2.695011 4.494745 4.395675 9.426573 5.580969 48 H 3.437687 5.711755 5.399012 10.228859 6.520729 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038030 9.086326 9.047962 7.954728 6.739839 27 C 8.738518 9.656436 9.421641 8.214863 7.122610 28 C 10.120435 11.042303 10.789788 9.564633 8.492891 29 C 10.854566 11.875517 11.751706 10.584819 9.432925 30 C 10.305524 11.423897 11.461399 10.390658 9.153075 31 C 8.942636 10.082186 10.175412 9.153666 7.886757 32 H 8.057319 8.513222 8.222736 7.434890 6.917564 33 H 9.090614 10.065561 10.130670 9.236347 8.169476 34 H 5.154194 6.040905 5.872253 4.756095 3.572936 35 H 6.798315 8.069830 8.394567 7.545698 6.169642 36 H 2.924813 4.245399 5.261252 5.280179 4.283845 37 H 1.084657 2.135813 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145281 1.083807 41 H 8.325983 9.129227 8.760774 7.498933 6.507949 42 H 11.933846 12.945187 12.795232 11.608961 10.477310 43 H 11.013730 12.184162 12.307341 11.285700 10.016088 44 H 7.009817 8.170650 8.489974 7.733084 6.498157 45 H 5.365352 6.456647 6.742043 6.029588 4.847118 46 H 6.425008 7.410639 7.279864 6.124819 4.893460 47 H 6.780307 7.933957 8.075612 7.110492 5.798258 48 H 7.825449 8.926247 8.915549 7.804975 6.523191 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532168 5.462003 6.242864 7.012815 7.067960 33 H 3.045908 3.541839 3.909851 3.885632 3.429384 34 H 3.199681 3.616848 5.002720 5.884060 5.638903 35 H 2.743143 4.022334 4.969869 5.021928 4.066187 36 H 7.287308 8.326274 9.605110 10.008571 9.167322 37 H 8.326581 9.165888 10.529903 11.147974 10.475207 38 H 10.060307 10.675435 12.061552 12.863394 12.365167 39 H 8.191181 8.269053 9.570636 10.685225 10.631367 40 H 5.930276 6.197234 7.547956 8.539895 8.353112 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991180 4.918368 4.970060 4.035703 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347300 3.693915 4.799856 5.516140 5.289572 47 H 4.007520 4.730848 5.656453 5.989892 5.435211 48 H 2.667810 3.178181 3.938534 4.280692 3.910533 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971423 4.165303 0.000000 34 H 4.434303 4.969859 4.927924 0.000000 35 H 2.796881 7.125158 4.719160 3.514305 0.000000 36 H 7.806035 8.863823 8.517215 5.284320 5.202041 37 H 9.093709 8.522200 9.255400 5.683239 6.805678 38 H 11.009824 9.281894 10.905754 7.064972 8.938924 39 H 9.467088 7.470252 9.522558 5.036818 8.088375 40 H 7.143113 6.523121 7.582764 2.782183 5.628255 41 H 3.371854 5.124213 4.131588 3.185919 4.516427 42 H 3.388285 7.770965 4.647648 6.937097 6.028658 43 H 2.134573 7.861048 3.941250 6.556686 4.534347 44 H 2.800195 5.165190 2.693358 3.631615 2.579422 45 H 4.099315 4.605135 3.798214 2.526687 3.094750 46 H 4.288236 7.320812 6.178261 2.622815 3.062951 47 H 4.441883 8.546475 6.759158 3.892455 2.514694 48 H 3.111377 7.776527 5.647426 3.724573 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304503 0.000000 38 H 4.709029 2.464097 0.000000 39 H 6.294603 4.960210 4.302439 0.000000 40 H 4.753923 4.298273 4.959765 2.479108 0.000000 41 H 8.256796 8.866016 10.171199 7.448412 5.535065 42 H 11.070786 12.231057 13.937415 11.670337 9.564945 43 H 9.656335 11.097733 13.092235 11.580643 9.260402 44 H 5.955173 7.009360 8.973270 8.261478 6.070464 45 H 4.829156 5.475282 7.278093 6.601276 4.538669 46 H 5.804329 6.860682 8.437824 6.352918 4.008882 47 H 5.388574 6.968608 8.867192 7.527233 5.132854 48 H 6.710747 8.105307 9.917936 8.070408 5.680366 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967394 4.507340 0.000000 45 H 4.552384 7.169371 6.067002 1.778024 0.000000 46 H 3.522402 6.479091 6.126369 4.755357 4.377981 47 H 4.895805 6.910313 6.019848 4.914842 4.848754 48 H 3.518345 5.183184 4.621497 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358671 0.0722450 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8861323010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000020 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2942 2767. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000035 -0.000002883 -0.000001205 2 9 -0.000000963 -0.000001320 -0.000000266 3 9 0.000001014 0.000002799 0.000000850 4 8 0.000000474 0.000000770 0.000000235 5 7 -0.000001894 0.000000776 0.000000813 6 7 -0.000002040 0.000001325 0.000001096 7 7 -0.000002854 0.000002161 0.000001687 8 7 0.000000549 -0.000000929 -0.000000472 9 7 0.000001261 0.000001287 0.000000144 10 6 -0.000002607 0.000002206 0.000001585 11 6 -0.000002549 0.000001152 0.000001188 12 6 -0.000001439 -0.000000302 0.000000273 13 6 -0.000000167 0.000000052 0.000000057 14 6 0.000000551 -0.000001098 -0.000000619 15 6 0.000001819 -0.000000862 -0.000000835 16 6 0.000000464 -0.000001503 -0.000000711 17 6 0.000000185 -0.000002593 -0.000001083 18 6 0.000000496 -0.000001454 -0.000000766 19 6 0.000001355 0.000000679 0.000000205 20 6 0.000000624 -0.000000901 -0.000000509 21 6 0.000000197 -0.000001393 -0.000000697 22 6 0.000000216 -0.000000774 -0.000000392 23 6 0.000000898 0.000000281 -0.000000237 24 6 0.000001387 0.000000778 -0.000000257 25 6 0.000001150 0.000000217 -0.000000253 26 6 -0.000000040 0.000000383 0.000000143 27 6 0.000000497 0.000001414 0.000000435 28 6 0.000000470 0.000001799 0.000000626 29 6 0.000000050 0.000001145 0.000000436 30 6 -0.000000409 0.000000076 0.000000141 31 6 -0.000000497 -0.000000288 0.000000031 32 1 -0.000002769 0.000002898 0.000001937 33 1 -0.000002542 0.000000801 0.000001007 34 1 0.000000483 0.000000565 0.000000060 35 1 0.000000105 -0.000001731 -0.000000737 36 1 0.000000049 -0.000003226 -0.000001324 37 1 -0.000000237 -0.000002216 -0.000000826 38 1 0.000000082 -0.000001237 -0.000000490 39 1 0.000001856 0.000001554 0.000000151 40 1 0.000001523 0.000000567 -0.000000152 41 1 0.000000836 0.000001970 0.000000582 42 1 0.000000099 0.000001441 0.000000570 43 1 -0.000000821 -0.000000481 0.000000031 44 1 -0.000001817 -0.000000904 0.000000151 45 1 -0.000001450 -0.000000549 0.000000157 46 1 0.000002214 -0.000000203 -0.000000698 47 1 0.000002243 -0.000001615 -0.000001276 48 1 0.000001911 -0.000000633 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003226 RMS 0.000001226 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 0.000000034 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 70 DE= -1.60D-10 DEPred=-1.19D-10 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00126 0.00267 0.00295 0.00380 0.00645 Eigenvalues --- 0.00727 0.00911 0.01030 0.01361 0.01641 Eigenvalues --- 0.01744 0.01811 0.01920 0.02072 0.02102 Eigenvalues --- 0.02149 0.02156 0.02170 0.02194 0.02202 Eigenvalues --- 0.02209 0.02213 0.02223 0.02233 0.02245 Eigenvalues --- 0.02251 0.02258 0.02271 0.02294 0.02397 Eigenvalues --- 0.02492 0.02738 0.02825 0.03660 0.04518 Eigenvalues --- 0.04831 0.04947 0.05143 0.05461 0.05559 Eigenvalues --- 0.05662 0.05944 0.06746 0.07022 0.07394 Eigenvalues --- 0.07680 0.08511 0.08671 0.09414 0.12673 Eigenvalues --- 0.14442 0.15310 0.15579 0.15893 0.15976 Eigenvalues --- 0.15980 0.15990 0.15994 0.16000 0.16002 Eigenvalues --- 0.16011 0.16029 0.16179 0.17548 0.18049 Eigenvalues --- 0.19133 0.19875 0.20491 0.21965 0.22016 Eigenvalues --- 0.22541 0.22905 0.23093 0.23394 0.23943 Eigenvalues --- 0.24091 0.24647 0.24777 0.24911 0.24964 Eigenvalues --- 0.25126 0.25242 0.25915 0.26355 0.26803 Eigenvalues --- 0.27799 0.29283 0.30222 0.30663 0.30990 Eigenvalues --- 0.33301 0.33826 0.34330 0.34552 0.34603 Eigenvalues --- 0.34676 0.34746 0.34982 0.35386 0.35488 Eigenvalues --- 0.35493 0.35527 0.35551 0.35577 0.35601 Eigenvalues --- 0.35761 0.35977 0.36162 0.36261 0.37621 Eigenvalues --- 0.38664 0.39464 0.39527 0.41985 0.42552 Eigenvalues --- 0.42980 0.43777 0.45786 0.45930 0.46299 Eigenvalues --- 0.46643 0.46916 0.47186 0.47330 0.47547 Eigenvalues --- 0.48083 0.49512 0.50061 0.50578 0.52570 Eigenvalues --- 0.52903 0.53657 0.54147 0.56082 0.60057 Eigenvalues --- 0.64603 0.67850 1.29880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.81587740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25582707D-03 Quartic linear search produced a step of 0.03975. 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 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 -0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 -0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 -0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 -0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86842 -0.00000 -0.00000 -0.00000 -0.00000 1.86842 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 -0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 -0.00000 -0.00000 -0.00000 1.93817 A28 1.92730 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90977 -0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 -0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 -0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 0.00000 1.92598 A43 2.10937 0.00000 -0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 -0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 -0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 -0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 -0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 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-0.00000 2.06231 A76 2.09771 0.00000 -0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 -0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 -0.00000 -0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 -0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12093 0.00000 -0.00000 0.00000 0.00000 3.12093 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11269 -0.00000 -0.00000 -0.00000 -0.00000 -3.11269 D5 1.23921 -0.00000 -0.00000 -0.00000 -0.00000 1.23921 D6 -0.88042 0.00000 -0.00000 -0.00000 -0.00000 -0.88043 D7 -2.97870 0.00000 -0.00000 0.00000 -0.00000 -2.97870 D8 0.00615 0.00000 -0.00000 -0.00000 -0.00000 0.00615 D9 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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 0.000007 0.000004 NO Predicted change in Energy=-2.413999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962933 7.948392 6.665672 2 9 0 -2.010537 10.803461 2.889447 3 9 0 2.351613 9.527670 -0.056455 4 8 0 1.107022 8.410759 4.443520 5 7 0 1.133723 11.171727 5.057063 6 7 0 2.183316 10.902759 5.859226 7 7 0 2.699692 12.558076 4.411444 8 7 0 -0.483226 7.355940 6.490836 9 7 0 3.712807 4.223661 12.038436 10 6 0 3.095100 11.758224 5.437188 11 6 0 1.460120 12.154718 4.198901 12 6 0 -0.086836 10.393309 5.138223 13 6 0 -0.044889 9.172983 4.183264 14 6 0 -1.330311 8.308376 4.366553 15 6 0 -1.303885 7.079783 3.447405 16 6 0 -1.463438 7.861279 5.799188 17 6 0 -2.194590 7.256490 8.036337 18 6 0 -0.876028 7.013199 7.769895 19 6 0 2.938053 4.697119 11.319802 20 6 0 0.107409 6.424085 8.696804 21 6 0 -0.143010 6.371339 10.074302 22 6 0 0.779588 5.802853 10.938215 23 6 0 1.975685 5.284829 10.427226 24 6 0 2.242283 5.339540 9.054868 25 6 0 1.310033 5.907119 8.199042 26 6 0 0.061700 9.664239 2.744580 27 6 0 1.175956 9.352379 1.966561 28 6 0 1.266839 9.841268 0.672432 29 6 0 0.287980 10.639844 0.103559 30 6 0 -0.828559 10.956976 0.870730 31 6 0 -0.919291 10.467333 2.162861 32 1 0 4.075961 11.811416 5.887859 33 1 0 0.771347 12.538923 3.458865 34 1 0 0.972255 7.973978 5.304241 35 1 0 -2.195417 8.928822 4.119138 36 1 0 -2.751064 7.052245 8.938987 37 1 0 -1.057068 6.791786 10.479523 38 1 0 0.584360 5.765161 12.003835 39 1 0 3.171169 4.936743 8.667200 40 1 0 1.505615 5.946944 7.133772 41 1 0 1.965968 8.735325 2.374572 42 1 0 0.401524 11.001114 -0.911386 43 1 0 -1.627587 11.577862 0.483145 44 1 0 -0.935400 11.038197 4.904203 45 1 0 -0.170938 10.053464 6.171984 46 1 0 -0.416146 6.479051 3.656009 47 1 0 -2.191918 6.465868 3.611668 48 1 0 -1.283405 7.386382 2.399224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828907 0.000000 3 F 8.713524 5.416118 0.000000 4 O 4.660072 4.226031 4.800653 0.000000 5 N 5.455282 3.836737 5.507653 2.828444 0.000000 6 N 5.988532 5.139829 6.075728 3.061486 1.348130 7 N 7.641731 5.251800 5.409865 4.442732 2.188846 8 N 2.555488 5.214219 7.457864 2.798756 4.385255 9 N 9.343753 12.639399 13.276736 9.055642 10.181693 10 C 7.261113 5.785334 5.975639 4.018129 2.082180 11 C 6.583429 3.947914 5.079783 3.768521 1.345083 12 C 4.072180 2.987615 5.803451 2.416282 1.449926 13 C 4.022058 2.862899 4.883056 1.405567 2.479442 14 C 2.842708 2.978254 5.882707 2.440696 3.840189 15 C 3.723461 3.830985 5.624220 2.928517 5.027618 16 C 1.734032 4.174008 7.184707 2.957538 4.272595 17 C 1.716917 6.253427 9.556124 5.014112 5.939935 18 C 2.539502 6.282672 8.831307 4.117090 5.356484 19 C 8.188611 11.525920 12.373251 8.026646 9.186842 20 C 3.984471 7.575620 9.554488 4.799638 6.069691 21 C 4.696576 8.646011 10.900358 6.117804 7.060203 22 C 6.071609 9.877932 11.714448 7.006387 7.971084 23 C 6.755280 10.156937 11.315944 6.806670 8.012685 24 C 6.293540 9.271101 10.028389 5.655593 7.157217 25 C 4.977575 7.949348 9.074497 4.518116 6.133450 26 C 5.240944 2.369173 3.620518 2.355908 2.961306 27 C 6.417415 3.620924 2.346378 2.650797 3.586504 28 C 7.575808 4.072120 1.344007 4.036459 4.583975 29 C 7.802158 3.615401 2.349706 4.947212 5.053254 30 C 6.869387 2.344325 3.607781 4.795260 4.628396 31 C 5.549490 1.353413 4.062899 3.679246 3.617657 32 H 8.066844 6.859439 6.597252 4.739745 3.123489 33 H 6.730633 3.327904 4.891049 4.257224 2.134192 34 H 4.164115 4.768044 5.749230 0.974567 3.211350 35 H 2.834635 2.249575 6.202393 3.358529 4.122318 36 H 2.452739 7.156600 10.634049 6.077796 6.865205 37 H 4.417637 8.637817 11.406620 6.613448 7.306608 38 H 6.770951 10.732661 12.756576 8.026875 8.819887 39 H 7.120629 9.728868 9.891938 5.845423 7.487277 40 H 4.918621 7.345977 8.076922 3.669703 5.634660 41 H 6.582315 4.511638 2.585811 2.263554 3.718124 42 H 8.834619 4.505934 2.589361 5.990216 6.015614 43 H 7.292451 2.556686 4.508712 5.761354 5.358219 44 H 4.093965 2.295705 6.139566 3.359635 2.079055 45 H 3.531330 3.836882 6.740413 2.705412 2.048341 46 H 4.207512 4.672281 5.544091 2.582965 5.136755 47 H 3.481275 4.401047 6.593438 3.918875 5.940889 48 H 4.619442 3.527813 4.881478 3.307965 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482109 6.443373 0.000000 9 N 9.226718 11.342834 7.628481 0.000000 10 C 1.319579 1.359508 5.770156 10.036318 0.000000 11 C 2.201611 1.320761 5.661964 11.376932 2.088952 12 C 2.435770 3.602661 3.348477 10.005737 3.475211 13 C 3.281139 4.363903 2.969626 10.015977 4.256211 14 C 4.615676 5.856867 2.477351 10.048668 5.712441 15 C 5.708992 6.853444 3.164209 10.350383 6.722955 16 C 4.749002 6.427861 1.301754 8.885606 6.008120 17 C 6.099274 8.074693 2.308080 7.753204 7.416334 18 C 5.304613 7.403420 1.381215 6.859983 6.612613 19 C 8.300451 10.467897 6.487941 1.157946 9.191791 20 C 5.693835 7.918970 2.466474 5.385839 6.928524 21 C 6.611538 8.855769 3.731811 4.830907 7.810680 22 C 7.333187 9.587418 4.877085 3.508291 8.431450 23 C 7.243678 9.466464 5.082411 2.596087 8.249752 24 C 6.415997 8.595224 4.250708 3.508462 7.417171 25 C 5.585139 7.778964 2.869289 4.832008 6.711910 26 C 3.966888 4.255788 4.433917 11.371289 4.564693 27 C 4.309442 4.309955 5.216102 11.583696 4.638583 28 C 5.373037 4.838835 6.564557 12.912254 5.451620 29 C 6.065403 5.296587 7.223302 13.976341 6.130113 30 C 5.827471 5.248688 6.683735 13.808663 6.073684 31 C 4.845501 4.745984 5.348111 12.568482 5.338816 32 H 2.099663 2.152073 6.403205 9.774226 1.080750 33 H 3.229925 2.150880 6.134339 12.304666 3.150092 34 H 3.217520 4.979466 1.976968 8.180763 4.341045 35 H 5.108584 6.100740 3.321222 10.943534 6.142666 36 H 6.975635 8.973492 3.350934 7.706432 8.281695 37 H 6.981929 9.175235 4.069052 5.637126 8.205556 38 H 8.167484 10.404938 5.836392 3.487779 9.238045 39 H 6.667378 8.741766 4.893227 3.488135 7.547939 40 H 5.161768 7.248722 2.520739 5.647754 6.259061 41 H 4.109480 4.393248 4.984465 10.807258 4.448874 42 H 7.001832 6.003185 8.298372 14.986539 6.937792 43 H 6.624273 5.926019 7.431457 14.701321 6.846813 44 H 3.264476 3.970736 4.034958 10.906008 4.128855 45 H 2.522227 4.196796 2.734196 9.137031 3.756746 46 H 5.583955 6.872675 2.968111 9.612498 6.585675 47 H 6.624212 7.853820 3.464313 10.531082 7.700268 48 H 6.029484 6.830850 4.169233 11.308375 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754888 2.547283 1.559952 0.000000 15 C 5.827472 3.914017 2.551087 1.534591 0.000000 16 C 5.435231 2.956871 2.518742 1.506672 2.483359 17 C 7.216333 4.762492 4.810440 3.914174 4.677914 18 C 6.681677 4.355877 4.268417 3.669686 4.344124 19 C 10.416684 8.933558 8.936525 8.922319 9.254499 20 C 7.409529 5.334414 5.286935 4.936463 5.475206 21 C 8.398681 6.367439 6.524046 6.143305 6.765005 22 C 9.285886 7.447341 7.593873 7.342756 7.879318 23 C 9.287261 7.637023 7.628075 7.536790 7.918039 24 C 8.404692 6.804814 6.607493 6.599827 6.859110 25 C 7.419983 5.607651 5.350528 5.236928 5.548491 26 C 3.205170 2.506618 1.523976 2.531176 3.006359 27 C 3.594050 3.568980 2.537009 3.623710 3.675215 28 C 4.222012 4.698987 3.806990 4.768802 4.683470 29 C 4.521125 5.054612 4.348157 5.121301 5.137059 30 C 4.212999 4.367994 3.843130 4.414478 4.679510 31 C 3.557292 3.090508 2.553811 3.112281 3.643276 32 H 3.132580 4.461150 5.181542 6.619172 7.568811 33 H 1.081515 2.856638 3.538438 4.810238 5.840285 34 H 4.351825 2.646205 1.931006 2.508564 3.070543 35 H 4.876036 2.762132 2.165294 1.092967 2.159861 36 H 8.138656 5.718970 5.868374 4.950107 5.679133 37 H 8.633857 6.514737 6.807164 6.304214 7.042339 38 H 10.124742 8.307038 8.553978 8.274176 8.860372 39 H 8.659824 7.269277 6.956612 7.080028 7.201735 40 H 6.866732 5.127210 4.638630 4.612629 4.771364 41 H 3.908492 3.821085 2.739792 3.875014 3.818865 42 H 5.344760 6.099647 5.431096 6.173065 6.106089 43 H 4.865547 5.044486 4.688204 5.085152 5.396696 44 H 2.735432 1.091195 2.189015 2.810150 4.234038 45 H 3.311899 1.091435 2.178565 2.765694 4.189234 46 H 6.002358 4.198431 2.770035 2.164948 1.092005 47 H 6.785664 4.710258 3.502132 2.169574 1.092006 48 H 5.788160 4.239753 2.812234 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715936 3.024198 2.501918 3.721187 1.401068 22 C 5.973097 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539945 4.939427 3.765123 2.454939 2.421185 25 C 4.155740 3.758943 2.487255 3.722055 1.400473 26 C 3.861002 6.236248 5.758570 10.318920 6.777142 27 C 4.886595 7.252277 6.584914 10.595261 7.417066 28 C 6.136644 8.537545 7.934975 11.942433 8.798407 29 C 6.574806 8.974364 8.560384 12.966995 9.573353 30 C 5.854580 8.179582 7.946956 12.749756 9.092336 31 C 4.506716 6.814222 6.585723 11.490172 7.752057 32 H 6.804145 8.042581 7.147527 9.022974 7.256922 33 H 5.687858 7.593032 7.199476 11.312950 8.078865 34 H 2.488026 4.243588 3.227800 7.126650 3.828787 35 H 2.120851 4.259243 4.328791 9.803540 5.703661 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818141 2.734787 2.724680 4.588540 2.160855 38 H 6.861839 5.068299 4.649363 2.673666 3.405600 39 H 6.185304 5.879675 4.636446 2.673585 3.405832 40 H 3.776383 4.027537 2.685847 4.597476 2.150747 41 H 4.924711 7.180027 6.336574 9.862515 6.983316 42 H 7.639925 10.041104 9.638478 13.992008 10.646738 43 H 6.488470 8.720463 8.631206 13.624347 9.850677 44 H 3.342548 5.069234 4.941288 9.816966 6.063110 45 H 2.572005 3.923525 3.506235 8.053341 4.429965 46 H 2.756917 4.791091 4.173831 8.553342 5.068210 47 H 2.695013 4.494751 4.395678 9.426580 5.580973 48 H 3.437687 5.711758 5.399012 10.228859 6.520728 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038030 9.086326 9.047962 7.954728 6.739839 27 C 8.738521 9.656440 9.421644 8.214866 7.122612 28 C 10.120437 11.042306 10.789792 9.564637 8.492894 29 C 10.854566 11.875518 11.751708 10.584822 9.432927 30 C 10.305522 11.423895 11.461398 10.390658 9.153075 31 C 8.942633 10.082183 10.175410 9.153665 7.886756 32 H 8.057324 8.513225 8.222733 7.434884 6.917561 33 H 9.090608 10.065555 10.130664 9.236342 8.169472 34 H 5.154197 6.040908 5.872254 4.756095 3.572935 35 H 6.798315 8.069830 8.394567 7.545698 6.169642 36 H 2.924811 4.245397 5.261252 5.280180 4.283846 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325988 9.129232 8.760780 7.498937 6.507953 42 H 11.933847 12.945189 12.795235 11.608964 10.477312 43 H 11.013726 12.184159 12.307339 11.285699 10.016087 44 H 7.009806 8.170638 8.489961 7.733071 6.498145 45 H 5.365344 6.456637 6.742029 6.029572 4.847104 46 H 6.425006 7.410638 7.279863 6.124819 4.893460 47 H 6.780310 7.933961 8.075618 7.110498 5.798263 48 H 7.825448 8.926247 8.915549 7.804975 6.523191 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532166 5.462002 6.242862 7.012809 7.067953 33 H 3.045917 3.541855 3.909867 3.885642 3.429387 34 H 3.199681 3.616849 5.002720 5.884060 5.638903 35 H 2.743141 4.022331 4.969865 5.021925 4.066185 36 H 7.287306 8.326273 9.605109 10.008568 9.167317 37 H 8.326582 9.165891 10.529906 11.147974 10.475205 38 H 10.060307 10.675438 12.061555 12.863395 12.365165 39 H 8.191181 8.269056 9.570641 10.685228 10.631367 40 H 5.930276 6.197236 7.547960 8.539897 8.353112 41 H 2.150819 1.082289 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746987 3.991184 4.918372 4.970063 4.035705 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347306 3.693919 4.799861 5.516148 5.289581 47 H 4.007520 4.730846 5.656451 5.989892 5.435213 48 H 2.667810 3.178175 3.938530 4.280694 3.910540 31 32 33 34 35 31 C 0.000000 32 H 6.374536 0.000000 33 H 2.971425 4.165303 0.000000 34 H 4.434302 4.969862 4.927930 0.000000 35 H 2.796879 7.125160 4.719161 3.514305 0.000000 36 H 7.806030 8.863823 8.517203 5.284323 5.202041 37 H 9.093706 8.522209 9.255394 5.683244 6.805678 38 H 11.009821 9.281899 10.905747 7.064976 8.938924 39 H 9.467086 7.470242 9.522554 5.036816 8.088375 40 H 7.143112 6.523114 7.582762 2.782180 5.628255 41 H 3.371854 5.124216 4.131606 3.185919 4.516423 42 H 3.388285 7.770959 4.647658 6.937097 6.028654 43 H 2.134573 7.861039 3.941248 6.556686 4.534345 44 H 2.800196 5.165190 2.693356 3.631613 2.579425 45 H 4.099315 4.605135 3.798213 2.526684 3.094756 46 H 4.288244 7.320812 6.178272 2.622810 3.062951 47 H 4.441885 8.546475 6.759163 3.892453 2.514693 48 H 3.111384 7.776522 5.647435 3.724566 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304498 0.000000 38 H 4.709026 2.464097 0.000000 39 H 6.294605 4.960210 4.302440 0.000000 40 H 4.753925 4.298273 4.959765 2.479108 0.000000 41 H 8.256797 8.866021 10.171206 7.448417 5.535069 42 H 11.070783 12.231057 13.937416 11.670341 9.564948 43 H 9.656328 11.097729 13.092231 11.580643 9.260402 44 H 5.955160 7.009351 8.973258 8.261465 6.070453 45 H 4.829148 5.475277 7.278084 6.601259 4.538654 46 H 5.804330 6.860680 8.437823 6.352919 4.008883 47 H 5.388581 6.968610 8.867196 7.527239 5.132860 48 H 6.710750 8.105307 9.917936 8.070408 5.680366 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485554 5.967397 4.507340 0.000000 45 H 4.552384 7.169372 6.067002 1.778024 0.000000 46 H 3.522402 6.479100 6.126379 4.755357 4.377978 47 H 4.895801 6.910313 6.019851 4.914842 4.848755 48 H 3.518335 5.183186 4.621507 4.442047 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358673 0.0722450 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8862495971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000004 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3025 2461. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000093 -0.000002970 -0.000001214 2 9 -0.000000996 -0.000001309 -0.000000273 3 9 0.000000994 0.000002825 0.000000899 4 8 0.000000389 0.000000882 0.000000213 5 7 -0.000002110 0.000000710 0.000000876 6 7 -0.000002024 0.000001480 0.000001172 7 7 -0.000002878 0.000002040 0.000001642 8 7 0.000000634 -0.000000723 -0.000000588 9 7 0.000001294 0.000001262 0.000000158 10 6 -0.000002539 0.000002241 0.000001597 11 6 -0.000002422 0.000001158 0.000001099 12 6 -0.000001340 -0.000000244 0.000000275 13 6 -0.000000069 -0.000000100 -0.000000038 14 6 0.000000507 -0.000001090 -0.000000561 15 6 0.000001785 -0.000000880 -0.000000860 16 6 0.000000410 -0.000001548 -0.000000771 17 6 0.000000138 -0.000002576 -0.000001114 18 6 0.000000403 -0.000001509 -0.000000651 19 6 0.000001042 0.000000869 -0.000000076 20 6 0.000000637 -0.000000882 -0.000000531 21 6 0.000000224 -0.000001406 -0.000000591 22 6 0.000000493 -0.000000888 -0.000000485 23 6 0.000000978 0.000000210 -0.000000152 24 6 0.000001381 0.000000722 0.000000050 25 6 0.000001225 0.000000189 -0.000000230 26 6 -0.000000003 0.000000380 0.000000185 27 6 0.000000465 0.000001446 0.000000478 28 6 0.000000524 0.000001785 0.000000556 29 6 0.000000068 0.000001115 0.000000454 30 6 -0.000000483 0.000000060 0.000000168 31 6 -0.000000469 -0.000000274 -0.000000000 32 1 -0.000002774 0.000002895 0.000001936 33 1 -0.000002572 0.000000769 0.000001018 34 1 0.000000512 0.000000536 0.000000129 35 1 0.000000133 -0.000001705 -0.000000719 36 1 0.000000034 -0.000003232 -0.000001334 37 1 -0.000000271 -0.000002216 -0.000000835 38 1 0.000000063 -0.000001237 -0.000000541 39 1 0.000001800 0.000001591 0.000000151 40 1 0.000001515 0.000000582 -0.000000207 41 1 0.000000844 0.000001984 0.000000574 42 1 0.000000098 0.000001443 0.000000555 43 1 -0.000000811 -0.000000487 0.000000019 44 1 -0.000001837 -0.000000878 0.000000111 45 1 -0.000001461 -0.000000570 0.000000179 46 1 0.000002223 -0.000000207 -0.000000690 47 1 0.000002248 -0.000001619 -0.000001268 48 1 0.000001900 -0.000000619 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000047 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 71 DE= -1.18D-11 DEPred=-2.41D-12 R= 4.90D+00 Trust test= 4.90D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00273 0.00324 0.00378 0.00710 Eigenvalues --- 0.00735 0.00895 0.01021 0.01357 0.01643 Eigenvalues --- 0.01751 0.01811 0.01926 0.02075 0.02101 Eigenvalues --- 0.02149 0.02157 0.02171 0.02195 0.02202 Eigenvalues --- 0.02210 0.02213 0.02225 0.02233 0.02245 Eigenvalues --- 0.02248 0.02259 0.02271 0.02296 0.02396 Eigenvalues --- 0.02491 0.02820 0.02835 0.03667 0.04527 Eigenvalues --- 0.04873 0.04965 0.05177 0.05471 0.05563 Eigenvalues --- 0.05662 0.05951 0.06748 0.07033 0.07466 Eigenvalues --- 0.07714 0.08498 0.08681 0.09424 0.12658 Eigenvalues --- 0.14555 0.15313 0.15597 0.15894 0.15977 Eigenvalues --- 0.15982 0.15989 0.15996 0.16000 0.16002 Eigenvalues --- 0.16011 0.16032 0.16189 0.17555 0.18097 Eigenvalues --- 0.19127 0.19957 0.20677 0.22002 0.22018 Eigenvalues --- 0.22605 0.22903 0.23138 0.23383 0.23946 Eigenvalues --- 0.24093 0.24656 0.24800 0.24919 0.24963 Eigenvalues --- 0.25152 0.25246 0.25907 0.26363 0.26813 Eigenvalues --- 0.27823 0.29281 0.30240 0.30716 0.31005 Eigenvalues --- 0.33308 0.33904 0.34348 0.34548 0.34616 Eigenvalues --- 0.34673 0.34746 0.34977 0.35383 0.35488 Eigenvalues --- 0.35493 0.35531 0.35552 0.35583 0.35604 Eigenvalues --- 0.35761 0.35979 0.36177 0.36296 0.37662 Eigenvalues --- 0.38727 0.39494 0.39614 0.41994 0.42555 Eigenvalues --- 0.43015 0.43768 0.45796 0.45985 0.46300 Eigenvalues --- 0.46710 0.46908 0.47175 0.47333 0.47563 Eigenvalues --- 0.48083 0.49529 0.50129 0.50878 0.52578 Eigenvalues --- 0.52923 0.53650 0.54140 0.56098 0.60053 Eigenvalues --- 0.64650 0.67967 1.29931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.24746946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38671447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86842 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.497851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962952 7.948343 6.665658 2 9 0 -2.010536 10.803473 2.889452 3 9 0 2.351602 9.527660 -0.056458 4 8 0 1.107011 8.410750 4.443515 5 7 0 1.133739 11.171712 5.057068 6 7 0 2.183323 10.902733 5.859239 7 7 0 2.699733 12.558033 4.411449 8 7 0 -0.483228 7.355955 6.490840 9 7 0 3.712828 4.223713 12.038443 10 6 0 3.095123 11.758182 5.437201 11 6 0 1.460157 12.154691 4.198901 12 6 0 -0.086830 10.393309 5.138224 13 6 0 -0.044895 9.172983 4.183263 14 6 0 -1.330323 8.308386 4.366555 15 6 0 -1.303915 7.079800 3.447398 16 6 0 -1.463447 7.861277 5.799187 17 6 0 -2.194605 7.256444 8.036323 18 6 0 -0.876034 7.013189 7.769891 19 6 0 2.938070 4.697161 11.319807 20 6 0 0.107408 6.424090 8.696803 21 6 0 -0.143027 6.371312 10.074297 22 6 0 0.779577 5.802838 10.938212 23 6 0 1.975696 5.284859 10.427229 24 6 0 2.242310 5.339602 9.054876 25 6 0 1.310054 5.907168 8.199047 26 6 0 0.061695 9.664240 2.744580 27 6 0 1.175947 9.352375 1.966559 28 6 0 1.266831 9.841264 0.672430 29 6 0 0.287976 10.639847 0.103560 30 6 0 -0.828560 10.956984 0.870733 31 6 0 -0.919293 10.467341 2.162863 32 1 0 4.075981 11.811363 5.887878 33 1 0 0.771394 12.538901 3.458858 34 1 0 0.972247 7.973978 5.304241 35 1 0 -2.195425 8.928842 4.119151 36 1 0 -2.751083 7.052176 8.938965 37 1 0 -1.057103 6.791724 10.479513 38 1 0 0.584335 5.765121 12.003828 39 1 0 3.171213 4.936839 8.667213 40 1 0 1.505650 5.947017 7.133781 41 1 0 1.965957 8.735316 2.374568 42 1 0 0.401520 11.001116 -0.911386 43 1 0 -1.627585 11.577874 0.483149 44 1 0 -0.935385 11.038208 4.904200 45 1 0 -0.170941 10.053466 6.171984 46 1 0 -0.416177 6.479061 3.655989 47 1 0 -2.191950 6.465889 3.611666 48 1 0 -1.283444 7.386405 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828934 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660080 4.226031 4.800651 0.000000 5 N 5.455323 3.836747 5.507653 2.828440 0.000000 6 N 5.988563 5.139839 6.075740 3.061487 1.348130 7 N 7.641773 5.251817 5.409856 4.442718 2.188846 8 N 2.555487 5.214216 7.457861 2.798749 4.385235 9 N 9.343753 12.639390 13.276725 9.055633 10.181649 10 C 7.261147 5.785348 5.975646 4.018122 2.082180 11 C 6.583476 3.947930 5.079768 3.768507 1.345083 12 C 4.072222 2.987616 5.803449 2.416282 1.449926 13 C 4.022075 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882708 2.440697 3.840188 15 C 3.723435 3.830974 5.624219 2.928522 5.027617 16 C 1.734033 4.174013 7.184707 2.957536 4.272598 17 C 1.716917 6.253446 9.556126 5.014116 5.939963 18 C 2.539502 6.282677 8.831305 4.117089 5.356483 19 C 8.188611 11.525912 12.373241 8.026638 9.186801 20 C 3.984471 7.575620 9.554483 4.799634 6.069674 21 C 4.696576 8.646019 10.900363 6.117811 7.060209 22 C 6.071609 9.877936 11.714450 7.006390 7.971078 23 C 6.755281 10.156931 11.315935 6.806662 8.012650 24 C 6.293540 9.271087 10.028369 5.655573 7.157158 25 C 4.977576 7.949335 9.074478 4.518094 6.133395 26 C 5.240958 2.369173 3.620518 2.355908 2.961309 27 C 6.417424 3.620924 2.346378 2.650796 3.586504 28 C 7.575817 4.072120 1.344007 4.036458 4.583978 29 C 7.802170 3.615401 2.349706 4.947211 5.053260 30 C 6.869404 2.344325 3.607781 4.795260 4.628405 31 C 5.549509 1.353413 4.062899 3.679245 3.617665 32 H 8.066874 6.859453 6.597265 4.739740 3.123490 33 H 6.730686 3.327922 4.891020 4.257208 2.134192 34 H 4.164121 4.768045 5.749231 0.974567 3.211336 35 H 2.834638 2.249575 6.202399 3.358529 4.122316 36 H 2.452739 7.156623 10.634052 6.077803 6.865241 37 H 4.417637 8.637835 11.406634 6.613464 7.306640 38 H 6.770950 10.732670 12.756584 8.026884 8.819895 39 H 7.120630 9.728846 9.891908 5.845393 7.487195 40 H 4.918623 7.345956 8.076892 3.669663 5.634580 41 H 6.582319 4.511638 2.585811 2.263553 3.718121 42 H 8.834630 4.505934 2.589362 5.990215 6.015620 43 H 7.292470 2.556686 4.508712 5.761354 5.358229 44 H 4.094023 2.295704 6.139558 3.359635 2.079055 45 H 3.531371 3.836879 6.740415 2.705417 2.048341 46 H 4.207489 4.672270 5.544081 2.582968 5.136754 47 H 3.481232 4.401039 6.593440 3.918878 5.940889 48 H 4.619418 3.527796 4.881484 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482081 6.443347 0.000000 9 N 9.226660 11.342763 7.628481 0.000000 10 C 1.319579 1.359508 5.770126 10.036243 0.000000 11 C 2.201611 1.320761 5.661943 11.376878 2.088952 12 C 2.435769 3.602661 3.348466 10.005716 3.475211 13 C 3.281141 4.363899 2.969619 10.015967 4.256210 14 C 4.615674 5.856864 2.477353 10.048670 5.712438 15 C 5.708995 6.853439 3.164226 10.350410 6.722954 16 C 4.748999 6.427861 1.301753 8.885606 6.008116 17 C 6.099293 8.074720 2.308079 7.753204 7.416354 18 C 5.304603 7.403414 1.381215 6.859983 6.612601 19 C 8.300396 10.467833 6.487942 1.157946 9.191721 20 C 5.693807 7.918943 2.466475 5.385839 6.928491 21 C 6.611535 8.855769 3.731812 4.830907 7.810675 22 C 7.333171 9.587403 4.877086 3.508291 8.431429 23 C 7.243629 9.466409 5.082412 2.596086 8.249692 24 C 6.415918 8.595138 4.250708 3.508461 7.417077 25 C 5.585067 7.778888 2.869289 4.832008 6.711827 26 C 3.966897 4.255788 4.433913 11.371279 4.564700 27 C 4.309452 4.309948 5.216098 11.583686 4.638588 28 C 5.373049 4.838832 6.564554 12.912243 5.451630 29 C 6.065418 5.296595 7.223299 13.976330 6.130129 30 C 5.827485 5.248703 6.683731 13.808653 6.073701 31 C 4.845512 4.745996 5.348108 12.568472 5.338829 32 H 2.099663 2.152073 6.403172 9.774137 1.080750 33 H 3.229925 2.150880 6.134323 12.304619 3.150092 34 H 3.217505 4.979443 1.976961 8.180754 4.341024 35 H 5.108580 6.100741 3.321220 10.943531 6.142664 36 H 6.975662 8.973531 3.350934 7.706433 8.281725 37 H 6.981954 9.175267 4.069054 5.637125 8.205583 38 H 8.167484 10.404940 5.836393 3.487779 9.238042 39 H 6.667274 8.741648 4.893227 3.488135 7.547814 40 H 5.161669 7.248618 2.520737 5.647753 6.258950 41 H 4.109487 4.393231 4.984460 10.807248 4.448872 42 H 7.001847 6.003194 8.298369 14.986528 6.937809 43 H 6.624287 5.926039 7.431454 14.701310 6.846833 44 H 3.264475 3.970738 4.034954 10.905991 4.128856 45 H 2.522226 4.196797 2.734183 9.137013 3.756745 46 H 5.583959 6.872665 2.968135 9.612534 6.585672 47 H 6.624212 7.853816 3.464331 10.531112 7.700266 48 H 6.029492 6.830848 4.169248 11.308403 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340061 1.550130 0.000000 14 C 4.754887 2.547283 1.559952 0.000000 15 C 5.827467 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956879 2.518744 1.506673 2.483359 17 C 7.216365 4.762522 4.810451 3.914174 4.677902 18 C 6.681677 4.355884 4.268419 3.669687 4.344129 19 C 10.416635 8.933538 8.936516 8.922322 9.254524 20 C 7.409511 5.334409 5.286932 4.936465 5.475220 21 C 8.398688 6.367452 6.524053 6.143309 6.765013 22 C 9.285879 7.447346 7.593876 7.342760 7.879331 23 C 9.287220 7.637006 7.628067 7.536793 7.918062 24 C 8.404624 6.804780 6.607475 6.599829 6.859140 25 C 7.419922 5.607619 5.350509 5.236930 5.548519 26 C 3.205167 2.506617 1.523976 2.531177 3.006355 27 C 3.594037 3.568979 2.537009 3.623711 3.675214 28 C 4.222003 4.698985 3.806990 4.768803 4.683468 29 C 4.521126 5.054612 4.348157 5.121301 5.137052 30 C 4.213007 4.367994 3.843130 4.414477 4.679500 31 C 3.557300 3.090508 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181542 6.619169 7.568812 33 H 1.081515 2.856638 3.538431 4.810237 5.840276 34 H 4.351804 2.646200 1.931006 2.508568 3.070559 35 H 4.876038 2.762127 2.165293 1.092967 2.159861 36 H 8.138698 5.719008 5.868387 4.950106 5.679116 37 H 8.633892 6.514769 6.807181 6.304217 7.042339 38 H 10.124750 8.307052 8.553986 8.274179 8.860381 39 H 8.659730 7.269229 6.956585 7.080029 7.201772 40 H 6.866645 5.127159 4.638599 4.612629 4.771401 41 H 3.908472 3.821083 2.739792 3.875015 3.818869 42 H 5.344761 6.099647 5.431097 6.173066 6.106082 43 H 4.865561 5.044486 4.688204 5.085151 5.396686 44 H 2.735435 1.091195 2.189015 2.810153 4.234038 45 H 3.311901 1.091434 2.178565 2.765690 4.189235 46 H 6.002347 4.198432 2.770034 2.164948 1.092005 47 H 6.785661 4.710259 3.502132 2.169575 1.092006 48 H 5.788156 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024197 2.501918 3.721187 1.401069 22 C 5.973098 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195671 4.263911 1.438140 2.789753 24 C 5.539945 4.939428 3.765123 2.454939 2.421185 25 C 4.155740 3.758944 2.487256 3.722055 1.400473 26 C 3.861004 6.236258 5.758572 10.318911 6.777139 27 C 4.886595 7.252281 6.584913 10.595251 7.417062 28 C 6.136644 8.537550 7.934975 11.942423 8.798403 29 C 6.574808 8.974372 8.560385 12.966985 9.573350 30 C 5.854583 8.179594 7.946959 12.749747 9.092334 31 C 4.506719 6.814236 6.585726 11.490163 7.752055 32 H 6.804139 8.042596 7.147510 9.022891 7.256882 33 H 5.687865 7.593068 7.199480 11.312908 8.078853 34 H 2.488026 4.243592 3.227799 7.126641 3.828782 35 H 2.120851 4.259243 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734785 2.724680 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673666 3.405600 39 H 6.185304 5.879676 4.636446 2.673585 3.405832 40 H 3.776383 4.027539 2.685848 4.597476 2.150748 41 H 4.924710 7.180029 6.336572 9.862505 6.983311 42 H 7.639927 10.041112 9.638479 13.991998 10.646735 43 H 6.488474 8.720477 8.631210 13.624338 9.850676 44 H 3.342564 5.069277 4.941304 9.816952 6.063113 45 H 2.572011 3.923558 3.506244 8.053324 4.429961 46 H 2.756918 4.791081 4.173841 8.553377 5.068232 47 H 2.695009 4.494727 4.395680 9.426608 5.580987 48 H 3.437686 5.711746 5.399017 10.228885 6.520742 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038036 9.086329 9.047954 7.954710 6.739822 27 C 8.738526 9.656442 9.421636 8.214847 7.122594 28 C 10.120443 11.042309 10.789784 9.564618 8.492876 29 C 10.854573 11.875521 11.751700 10.584804 9.432911 30 C 10.305529 11.423899 11.461391 10.390641 9.153060 31 C 8.942641 10.082187 10.175403 9.153648 7.886741 32 H 8.057313 8.513197 8.222661 7.434778 6.917468 33 H 9.090619 10.065552 10.130630 9.236283 8.169420 34 H 5.154202 6.040910 5.872246 4.756076 3.572914 35 H 6.798313 8.069828 8.394565 7.545696 6.169639 36 H 2.924809 4.245397 5.261253 5.280182 4.283848 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325993 9.129235 8.760771 7.498917 6.507933 42 H 11.933853 12.945192 12.795227 11.608946 10.477296 43 H 11.013734 12.184163 12.307332 11.285683 10.016073 44 H 7.009825 8.170648 8.489951 7.733044 6.498122 45 H 5.365359 6.456644 6.742015 6.029541 4.847073 46 H 6.425021 7.410660 7.279895 6.124859 4.893497 47 H 6.780312 7.933970 8.075643 7.110536 5.798299 48 H 7.825457 8.926261 8.915573 7.805005 6.523218 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532174 5.462011 6.242876 7.012829 7.067973 33 H 3.045906 3.541831 3.909844 3.885631 3.429389 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022335 4.969871 5.021931 4.066190 36 H 7.287317 8.326279 9.605115 10.008578 9.167332 37 H 8.326598 9.165905 10.529921 11.147990 10.475221 38 H 10.060315 10.675447 12.061564 12.863404 12.365174 39 H 8.191154 8.269027 9.570612 10.685201 10.631342 40 H 5.930247 6.197205 7.547930 8.539871 8.353088 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991177 4.918364 4.970055 4.035699 45 H 3.457269 4.471156 5.688349 6.113936 5.417755 46 H 3.347296 3.693910 4.799849 5.516133 5.289566 47 H 4.007518 4.730847 5.656451 5.989889 5.435208 48 H 2.667808 3.178181 3.938532 4.280688 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374550 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434303 4.969841 4.927911 0.000000 35 H 2.796883 7.125157 4.719166 3.514307 0.000000 36 H 7.806046 8.863848 8.517251 5.284327 5.202042 37 H 9.093723 8.522232 9.255432 5.683257 6.805678 38 H 11.009830 9.281890 10.905760 7.064983 8.938922 39 H 9.467062 7.470099 9.522470 5.036789 8.088372 40 H 7.143087 6.522992 7.582686 2.782140 5.628253 41 H 3.371854 5.124219 4.131577 3.185920 4.516428 42 H 3.388285 7.770981 4.647647 6.937097 6.028660 43 H 2.134573 7.861061 3.941258 6.556686 4.534350 44 H 2.800191 5.165190 2.693360 3.631611 2.579424 45 H 4.099314 4.605135 3.798215 2.526683 3.094744 46 H 4.288231 7.320810 6.178256 2.622830 3.062951 47 H 4.441881 8.546473 6.759159 3.892465 2.514694 48 H 3.111371 7.776530 5.647424 3.724585 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304493 0.000000 38 H 4.709024 2.464096 0.000000 39 H 6.294608 4.960210 4.302439 0.000000 40 H 4.753929 4.298273 4.959765 2.479108 0.000000 41 H 8.256799 8.866035 10.171214 7.448386 5.535034 42 H 11.070792 12.231072 13.937425 11.670314 9.564922 43 H 9.656346 11.097746 13.092240 11.580619 9.260379 44 H 5.955211 7.009390 8.973278 8.261424 6.070413 45 H 4.829188 5.475312 7.278100 6.601214 4.538605 46 H 5.804316 6.860687 8.437841 6.352967 4.008931 47 H 5.388550 6.968598 8.867199 7.527289 5.132910 48 H 6.710734 8.105308 9.917947 8.070446 5.680401 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485548 5.967389 4.507335 0.000000 45 H 4.552387 7.169371 6.066999 1.778024 0.000000 46 H 3.522398 6.479084 6.126363 4.755358 4.377984 47 H 4.895805 6.910310 6.019844 4.914844 4.848754 48 H 3.518348 5.183179 4.621490 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864500922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000021 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2043 1041. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2071 702. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 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 0.000000197 -0.000002845 -0.000001197 2 9 -0.000001000 -0.000001327 -0.000000268 3 9 0.000000983 0.000002823 0.000000882 4 8 0.000000457 0.000000841 0.000000224 5 7 -0.000002069 0.000000810 0.000000671 6 7 -0.000001807 0.000001192 0.000001299 7 7 -0.000003119 0.000002074 0.000001711 8 7 0.000000653 -0.000001063 -0.000000595 9 7 0.000001273 0.000001262 0.000000162 10 6 -0.000002620 0.000002312 0.000001514 11 6 -0.000002300 0.000001376 0.000001092 12 6 -0.000001494 -0.000000383 0.000000238 13 6 -0.000000118 -0.000000064 0.000000080 14 6 0.000000559 -0.000001114 -0.000000558 15 6 0.000001789 -0.000000871 -0.000000865 16 6 0.000000188 -0.000001353 -0.000000833 17 6 0.000000213 -0.000002511 -0.000001113 18 6 0.000000408 -0.000001530 -0.000000504 19 6 0.000001389 0.000000664 0.000000230 20 6 0.000000631 -0.000000886 -0.000000520 21 6 0.000000226 -0.000001333 -0.000000709 22 6 0.000000144 -0.000000698 -0.000000370 23 6 0.000000892 0.000000270 -0.000000236 24 6 0.000001379 0.000000730 -0.000000356 25 6 0.000001135 0.000000174 -0.000000255 26 6 -0.000000020 0.000000371 0.000000129 27 6 0.000000478 0.000001432 0.000000447 28 6 0.000000541 0.000001782 0.000000589 29 6 0.000000033 0.000001142 0.000000455 30 6 -0.000000434 0.000000077 0.000000126 31 6 -0.000000477 -0.000000289 0.000000006 32 1 -0.000002797 0.000002876 0.000001948 33 1 -0.000002528 0.000000767 0.000001086 34 1 0.000000473 0.000000559 0.000000066 35 1 0.000000135 -0.000001751 -0.000000739 36 1 0.000000067 -0.000003209 -0.000001326 37 1 -0.000000209 -0.000002185 -0.000000823 38 1 0.000000104 -0.000001213 -0.000000479 39 1 0.000001850 0.000001511 0.000000153 40 1 0.000001515 0.000000539 -0.000000165 41 1 0.000000834 0.000001977 0.000000592 42 1 0.000000107 0.000001442 0.000000562 43 1 -0.000000825 -0.000000485 0.000000033 44 1 -0.000001824 -0.000000888 0.000000175 45 1 -0.000001438 -0.000000553 0.000000193 46 1 0.000002235 -0.000000210 -0.000000692 47 1 0.000002273 -0.000001604 -0.000001280 48 1 0.000001918 -0.000000640 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003209 RMS 0.000001225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000098 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 72 DE= -3.64D-12 DEPred=-1.50D-11 R= 2.43D-01 Trust test= 2.43D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00074 0.00188 0.00268 0.00387 0.00645 Eigenvalues --- 0.00730 0.00860 0.01019 0.01343 0.01642 Eigenvalues --- 0.01747 0.01810 0.01926 0.02073 0.02101 Eigenvalues --- 0.02149 0.02157 0.02168 0.02198 0.02202 Eigenvalues --- 0.02210 0.02212 0.02222 0.02233 0.02242 Eigenvalues --- 0.02248 0.02258 0.02271 0.02295 0.02393 Eigenvalues --- 0.02491 0.02775 0.02820 0.03636 0.04519 Eigenvalues --- 0.04902 0.04946 0.05126 0.05440 0.05575 Eigenvalues --- 0.05662 0.05955 0.06763 0.07067 0.07259 Eigenvalues --- 0.07679 0.08514 0.08671 0.09393 0.12656 Eigenvalues --- 0.15034 0.15307 0.15508 0.15917 0.15974 Eigenvalues --- 0.15985 0.15989 0.16000 0.16001 0.16008 Eigenvalues --- 0.16013 0.16051 0.16227 0.17565 0.18177 Eigenvalues --- 0.19029 0.19738 0.20392 0.21996 0.22063 Eigenvalues --- 0.22601 0.22907 0.23128 0.23400 0.24002 Eigenvalues --- 0.24105 0.24658 0.24783 0.24914 0.24964 Eigenvalues --- 0.25156 0.25247 0.25916 0.26492 0.26770 Eigenvalues --- 0.27643 0.29302 0.30197 0.30798 0.31000 Eigenvalues --- 0.33313 0.34041 0.34352 0.34560 0.34638 Eigenvalues --- 0.34694 0.34765 0.34984 0.35379 0.35485 Eigenvalues --- 0.35492 0.35515 0.35554 0.35588 0.35647 Eigenvalues --- 0.35758 0.35986 0.36186 0.36388 0.37236 Eigenvalues --- 0.38620 0.39455 0.39764 0.41970 0.42556 Eigenvalues --- 0.43104 0.43907 0.45806 0.45940 0.46289 Eigenvalues --- 0.46649 0.46864 0.47134 0.47298 0.47746 Eigenvalues --- 0.48076 0.49455 0.49937 0.51351 0.52533 Eigenvalues --- 0.52861 0.53660 0.54283 0.56078 0.60060 Eigenvalues --- 0.65106 0.68908 1.30177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.08191697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26445 0.73555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 0.00000 -0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 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0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 0.00000 -0.00000 0.00000 0.00000 -3.13383 D99 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D100 0.00420 0.00000 -0.00000 0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 -0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 -0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 0.00000 -0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 0.00000 -0.00000 3.13979 D117 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 3.13038 -0.00000 -0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000028 0.000004 NO Predicted change in Energy=-4.871054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962936 7.948384 6.665672 2 9 0 -2.010540 10.803458 2.889442 3 9 0 2.351618 9.527668 -0.056450 4 8 0 1.107019 8.410763 4.443523 5 7 0 1.133723 11.171730 5.057062 6 7 0 2.183311 10.902765 5.859234 7 7 0 2.699701 12.558067 4.411439 8 7 0 -0.483225 7.355947 6.490840 9 7 0 3.712810 4.223657 12.038431 10 6 0 3.095101 11.758223 5.437193 11 6 0 1.460129 12.154711 4.198893 12 6 0 -0.086838 10.393316 5.138221 13 6 0 -0.044891 9.172986 4.183265 14 6 0 -1.330314 8.308381 4.366556 15 6 0 -1.303893 7.079789 3.447407 16 6 0 -1.463439 7.861282 5.799191 17 6 0 -2.194592 7.256482 8.036337 18 6 0 -0.876028 7.013199 7.769897 19 6 0 2.938056 4.697116 11.319798 20 6 0 0.107410 6.424086 8.696805 21 6 0 -0.143011 6.371331 10.074303 22 6 0 0.779588 5.802844 10.938214 23 6 0 1.975688 5.284829 10.427224 24 6 0 2.242288 5.339548 9.054867 25 6 0 1.310037 5.907129 8.199042 26 6 0 0.061699 9.664239 2.744581 27 6 0 1.175957 9.352380 1.966564 28 6 0 1.266841 9.841266 0.672434 29 6 0 0.287982 10.639839 0.103558 30 6 0 -0.828559 10.956970 0.870726 31 6 0 -0.919293 10.467331 2.162858 32 1 0 4.075959 11.811415 5.887869 33 1 0 0.771362 12.538912 3.458849 34 1 0 0.972253 7.973985 5.304247 35 1 0 -2.195420 8.928829 4.119144 36 1 0 -2.751066 7.052231 8.938985 37 1 0 -1.057072 6.791772 10.479523 38 1 0 0.584357 5.765145 12.003833 39 1 0 3.171177 4.936757 8.667199 40 1 0 1.505622 5.946960 7.133773 41 1 0 1.965970 8.735328 2.374577 42 1 0 0.401527 11.001106 -0.911389 43 1 0 -1.627587 11.577853 0.483137 44 1 0 -0.935400 11.038204 4.904196 45 1 0 -0.170944 10.053474 6.171983 46 1 0 -0.416153 6.479057 3.656006 47 1 0 -2.191925 6.465874 3.611674 48 1 0 -1.283418 7.386389 2.399226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828916 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660073 4.226031 4.800652 0.000000 5 N 5.455291 3.836743 5.507650 2.828442 0.000000 6 N 5.988536 5.139835 6.075733 3.061489 1.348130 7 N 7.641741 5.251809 5.409853 4.442724 2.188846 8 N 2.555487 5.214220 7.457862 2.798753 4.385252 9 N 9.343753 12.639404 13.276728 9.055640 10.181695 10 C 7.261119 5.785342 5.975638 4.018126 2.082180 11 C 6.583441 3.947923 5.079768 3.768512 1.345083 12 C 4.072191 2.987617 5.803449 2.416282 1.449926 13 C 4.022062 2.862899 4.883056 1.405567 2.479442 14 C 2.842708 2.978252 5.882709 2.440697 3.840188 15 C 3.723454 3.830977 5.624222 2.928521 5.027618 16 C 1.734032 4.174010 7.184708 2.957536 4.272596 17 C 1.716917 6.253435 9.556124 5.014111 5.939943 18 C 2.539502 6.282676 8.831305 4.117089 5.356487 19 C 8.188611 11.525924 12.373244 8.026645 9.186844 20 C 3.984471 7.575624 9.554483 4.799636 6.069692 21 C 4.696577 8.646019 10.900356 6.117804 7.060211 22 C 6.071609 9.877940 11.714445 7.006387 7.971091 23 C 6.755280 10.156941 11.315937 6.806668 8.012687 24 C 6.293539 9.271102 10.028379 5.655589 7.157214 25 C 4.977575 7.949348 9.074488 4.518110 6.133445 26 C 5.240948 2.369173 3.620518 2.355908 2.961307 27 C 6.417418 3.620924 2.346378 2.650797 3.586502 28 C 7.575812 4.072120 1.344007 4.036458 4.583975 29 C 7.802163 3.615401 2.349706 4.947212 5.053256 30 C 6.869393 2.344324 3.607781 4.795260 4.628400 31 C 5.549496 1.353413 4.062899 3.679246 3.617661 32 H 8.066848 6.859447 6.597255 4.739744 3.123490 33 H 6.730649 3.327913 4.891025 4.257213 2.134192 34 H 4.164114 4.768045 5.749230 0.974567 3.211347 35 H 2.834636 2.249574 6.202398 3.358529 4.122316 36 H 2.452739 7.156609 10.634050 6.077796 6.865215 37 H 4.417638 8.637828 11.406621 6.613450 7.306620 38 H 6.770951 10.732670 12.756575 8.026877 8.819897 39 H 7.120628 9.728867 9.891925 5.845417 7.487269 40 H 4.918621 7.345973 8.076911 3.669694 5.634648 41 H 6.582316 4.511638 2.585811 2.263554 3.718120 42 H 8.834624 4.505934 2.589361 5.990215 6.015616 43 H 7.292458 2.556686 4.508712 5.761354 5.358224 44 H 4.093982 2.295706 6.139561 3.359635 2.079055 45 H 3.531339 3.836882 6.740413 2.705414 2.048341 46 H 4.207508 4.672273 5.544087 2.582968 5.136755 47 H 3.481264 4.401040 6.593443 3.918877 5.940889 48 H 4.619435 3.527801 4.881486 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482104 6.443367 0.000000 9 N 9.226718 11.342829 7.628481 0.000000 10 C 1.319579 1.359508 5.770149 10.036314 0.000000 11 C 2.201611 1.320761 5.661960 11.376931 2.088952 12 C 2.435770 3.602660 3.348478 10.005744 3.475211 13 C 3.281141 4.363900 2.969625 10.015978 4.256211 14 C 4.615677 5.856865 2.477352 10.048668 5.712440 15 C 5.708996 6.853440 3.164213 10.350386 6.722956 16 C 4.749001 6.427860 1.301753 8.885606 6.008118 17 C 6.099278 8.074701 2.308080 7.753204 7.416338 18 C 5.304612 7.403420 1.381215 6.859983 6.612611 19 C 8.300451 10.467893 6.487942 1.157946 9.191786 20 C 5.693833 7.918968 2.466474 5.385839 6.928519 21 C 6.611541 8.855774 3.731811 4.830907 7.810682 22 C 7.333190 9.587422 4.877085 3.508291 8.431451 23 C 7.243677 9.466460 5.082412 2.596086 8.249747 24 C 6.415990 8.595212 4.250708 3.508461 7.417159 25 C 5.585131 7.778951 2.869289 4.832008 6.711898 26 C 3.966893 4.255786 4.433916 11.371288 4.564697 27 C 4.309447 4.309947 5.216100 11.583692 4.638584 28 C 5.373043 4.838828 6.564556 12.912249 5.451622 29 C 6.065410 5.296587 7.223301 13.976338 6.130119 30 C 5.827478 5.248693 6.683734 13.808663 6.073692 31 C 4.845507 4.745989 5.348111 12.568484 5.338823 32 H 2.099663 2.152073 6.403197 9.774219 1.080750 33 H 3.229925 2.150880 6.134336 12.304666 3.150092 34 H 3.217519 4.979457 1.976965 8.180761 4.341039 35 H 5.108582 6.100738 3.321221 10.943534 6.142664 36 H 6.975640 8.973503 3.350934 7.706432 8.281701 37 H 6.981935 9.175246 4.069052 5.637126 8.205563 38 H 8.167490 10.404946 5.836392 3.487779 9.238050 39 H 6.667368 8.741747 4.893227 3.488135 7.547922 40 H 5.161756 7.248701 2.520738 5.647754 6.259042 41 H 4.109483 4.393233 4.984462 10.807252 4.448870 42 H 7.001839 6.003185 8.298371 14.986535 6.937799 43 H 6.624281 5.926027 7.431457 14.701322 6.846823 44 H 3.264475 3.970737 4.034962 10.906018 4.128856 45 H 2.522226 4.196797 2.734198 9.137042 3.756745 46 H 5.583960 6.872669 2.968117 9.612503 6.585675 47 H 6.624214 7.853817 3.464316 10.531081 7.700267 48 H 6.029490 6.830848 4.169237 11.308379 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550130 0.000000 14 C 4.754886 2.547283 1.559952 0.000000 15 C 5.827468 3.914017 2.551087 1.534592 0.000000 16 C 5.435232 2.956874 2.518742 1.506672 2.483359 17 C 7.216344 4.762502 4.810443 3.914174 4.677911 18 C 6.681680 4.355884 4.268418 3.669686 4.344125 19 C 10.416683 8.933564 8.936526 8.922320 9.254502 20 C 7.409530 5.334420 5.286936 4.936464 5.475208 21 C 8.398689 6.367449 6.524049 6.143307 6.765006 22 C 9.285893 7.447351 7.593876 7.342757 7.879319 23 C 9.287260 7.637029 7.628076 7.536791 7.918042 24 C 8.404684 6.804815 6.607492 6.599827 6.859114 25 C 7.419974 5.607652 5.350526 5.236928 5.548495 26 C 3.205165 2.506617 1.523976 2.531177 3.006358 27 C 3.594038 3.568979 2.537009 3.623712 3.675216 28 C 4.222002 4.698985 3.806990 4.768804 4.683471 29 C 4.521121 5.054612 4.348157 5.121302 5.137056 30 C 4.213000 4.367994 3.843130 4.414477 4.679504 31 C 3.557294 3.090509 2.553811 3.112280 3.643271 32 H 3.132580 4.461150 5.181543 6.619171 7.568814 33 H 1.081515 2.856638 3.538432 4.810235 5.840276 34 H 4.351816 2.646205 1.931006 2.508565 3.070550 35 H 4.876035 2.762128 2.165293 1.092967 2.159861 36 H 8.138670 5.718983 5.868378 4.950106 5.679128 37 H 8.633872 6.514751 6.807170 6.304215 7.042338 38 H 10.124753 8.307050 8.553982 8.274177 8.860372 39 H 8.659810 7.269276 6.956608 7.080028 7.201740 40 H 6.866715 5.127206 4.638625 4.612628 4.771370 41 H 3.908476 3.821082 2.739792 3.875016 3.818870 42 H 5.344756 6.099647 5.431096 6.173066 6.106086 43 H 4.865552 5.044486 4.688204 5.085151 5.396689 44 H 2.735435 1.091195 2.189015 2.810151 4.234037 45 H 3.311901 1.091435 2.178565 2.765692 4.189234 46 H 6.002350 4.198431 2.770034 2.164948 1.092005 47 H 6.785661 4.710258 3.502132 2.169575 1.092006 48 H 5.788156 4.239753 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024198 2.501918 3.721187 1.401068 22 C 5.973098 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539945 4.939427 3.765123 2.454939 2.421185 25 C 4.155740 3.758943 2.487255 3.722055 1.400473 26 C 3.861003 6.236251 5.758571 10.318919 6.777142 27 C 4.886595 7.252278 6.584913 10.595257 7.417064 28 C 6.136644 8.537546 7.934975 11.942429 8.798405 29 C 6.574807 8.974367 8.560385 12.966993 9.573352 30 C 5.854581 8.179587 7.946958 12.749756 9.092337 31 C 4.506718 6.814228 6.585726 11.490173 7.752058 32 H 6.804142 8.042583 7.147523 9.022967 7.256915 33 H 5.687860 7.593045 7.199480 11.312950 8.078867 34 H 2.488025 4.243587 3.227798 7.126648 3.828785 35 H 2.120851 4.259243 4.328790 9.803540 5.703660 36 H 3.488675 1.079887 2.209991 6.601587 2.936683 37 H 4.818143 2.734788 2.724680 4.588540 2.160855 38 H 6.861840 5.068300 4.649363 2.673666 3.405600 39 H 6.185304 5.879675 4.636446 2.673585 3.405832 40 H 3.776382 4.027537 2.685847 4.597476 2.150748 41 H 4.924711 7.180027 6.336572 9.862509 6.983312 42 H 7.639926 10.041108 9.638478 13.992005 10.646737 43 H 6.488472 8.720469 8.631209 13.624348 9.850679 44 H 3.342555 5.069250 4.941299 9.816976 6.063120 45 H 2.572008 3.923535 3.506243 8.053351 4.429973 46 H 2.756918 4.791090 4.173834 8.553347 5.068214 47 H 2.695011 4.494743 4.395676 9.426579 5.580972 48 H 3.437687 5.711754 5.399013 10.228863 6.520731 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038033 9.086328 9.047961 7.954724 6.739835 27 C 8.738521 9.656439 9.421641 8.214860 7.122606 28 C 10.120438 11.042305 10.789788 9.564630 8.492887 29 C 10.854569 11.875520 11.751705 10.584816 9.432922 30 C 10.305527 11.423899 11.461398 10.390654 9.153071 31 C 8.942638 10.082187 10.175411 9.153663 7.886753 32 H 8.057323 8.513223 8.222726 7.434870 6.917546 33 H 9.090618 10.065563 10.130665 9.236334 8.169464 34 H 5.154197 6.040907 5.872252 4.756091 3.572931 35 H 6.798315 8.069830 8.394567 7.545697 6.169641 36 H 2.924811 4.245398 5.261252 5.280180 4.283846 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325986 9.129230 8.760774 7.498929 6.507945 42 H 11.933849 12.945190 12.795232 11.608957 10.477306 43 H 11.013732 12.184164 12.307340 11.285696 10.016084 44 H 7.009821 8.170652 8.489971 7.733076 6.498149 45 H 5.365357 6.456650 6.742039 6.029578 4.847108 46 H 6.425009 7.410642 7.279868 6.124826 4.893466 47 H 6.780306 7.933957 8.075617 7.110500 5.798265 48 H 7.825450 8.926249 8.915553 7.804980 6.523196 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532170 5.462005 6.242867 7.012818 7.067963 33 H 3.045906 3.541835 3.909847 3.885629 3.429383 34 H 3.199681 3.616848 5.002720 5.884060 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066188 36 H 7.287309 8.326275 9.605111 10.008572 9.167324 37 H 8.326587 9.165893 10.529909 11.147979 10.475212 38 H 10.060311 10.675439 12.061556 12.863398 12.365171 39 H 8.191175 8.269047 9.570631 10.685219 10.631361 40 H 5.930269 6.197226 7.547950 8.539888 8.353105 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918367 4.970059 4.035703 45 H 3.457270 4.471155 5.688347 6.113936 5.417757 46 H 3.347300 3.693915 4.799856 5.516139 5.289571 47 H 4.007519 4.730849 5.656454 5.989892 5.435210 48 H 2.667810 3.178182 3.938534 4.280692 3.910532 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971423 4.165303 0.000000 34 H 4.434303 4.969857 4.927921 0.000000 35 H 2.796881 7.125158 4.719161 3.514305 0.000000 36 H 7.806036 8.863826 8.517221 5.284322 5.202041 37 H 9.093714 8.522213 9.255411 5.683245 6.805679 38 H 11.009827 9.281900 10.905761 7.064976 8.938924 39 H 9.467082 7.470223 9.522540 5.036811 8.088374 40 H 7.143106 6.523094 7.582746 2.782172 5.628254 41 H 3.371854 5.124215 4.131583 3.185919 4.516427 42 H 3.388285 7.770969 4.647645 6.937097 6.028659 43 H 2.134573 7.861051 3.941250 6.556686 4.534348 44 H 2.800195 5.165190 2.693360 3.631614 2.579422 45 H 4.099315 4.605135 3.798215 2.526686 3.094749 46 H 4.288236 7.320814 6.178260 2.622818 3.062951 47 H 4.441882 8.546475 6.759158 3.892457 2.514694 48 H 3.111376 7.776529 5.647425 3.724575 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304499 0.000000 38 H 4.709027 2.464097 0.000000 39 H 6.294606 4.960210 4.302439 0.000000 40 H 4.753926 4.298273 4.959765 2.479108 0.000000 41 H 8.256797 8.866021 10.171204 7.448406 5.535058 42 H 11.070787 12.231062 13.937419 11.670331 9.564939 43 H 9.656336 11.097738 13.092238 11.580637 9.260395 44 H 5.955178 7.009370 8.973275 8.261466 6.070451 45 H 4.829160 5.475292 7.278098 6.601263 4.538653 46 H 5.804328 6.860682 8.437826 6.352927 4.008891 47 H 5.388571 6.968605 8.867192 7.527243 5.132865 48 H 6.710745 8.105307 9.917937 8.070414 5.680373 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967393 4.507339 0.000000 45 H 4.552384 7.169371 6.067001 1.778024 0.000000 46 H 3.522403 6.479091 6.126368 4.755357 4.377981 47 H 4.895806 6.910313 6.019847 4.914842 4.848754 48 H 3.518347 5.183184 4.621496 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358671 0.0722450 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8861432585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000018 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3025 2461. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000014 -0.000002925 -0.000001200 2 9 -0.000000960 -0.000001315 -0.000000261 3 9 0.000000993 0.000002801 0.000000865 4 8 0.000000448 0.000000803 0.000000226 5 7 -0.000001889 0.000000595 0.000000935 6 7 -0.000002169 0.000001422 0.000001007 7 7 -0.000002692 0.000002149 0.000001689 8 7 0.000000623 -0.000000841 -0.000000469 9 7 0.000001304 0.000001307 0.000000178 10 6 -0.000002605 0.000002228 0.000001552 11 6 -0.000002604 0.000001142 0.000001270 12 6 -0.000001322 -0.000000175 0.000000268 13 6 -0.000000138 -0.000000022 0.000000034 14 6 0.000000524 -0.000001067 -0.000000622 15 6 0.000001798 -0.000000846 -0.000000831 16 6 0.000000491 -0.000001543 -0.000000640 17 6 0.000000120 -0.000002614 -0.000001099 18 6 0.000000494 -0.000001430 -0.000000889 19 6 0.000001146 0.000000760 0.000000021 20 6 0.000000601 -0.000000896 -0.000000502 21 6 0.000000175 -0.000001404 -0.000000591 22 6 0.000000354 -0.000000857 -0.000000424 23 6 0.000000984 0.000000242 -0.000000186 24 6 0.000001404 0.000000772 -0.000000080 25 6 0.000001233 0.000000184 -0.000000299 26 6 -0.000000055 0.000000377 0.000000139 27 6 0.000000474 0.000001417 0.000000444 28 6 0.000000523 0.000001791 0.000000593 29 6 0.000000036 0.000001141 0.000000451 30 6 -0.000000421 0.000000086 0.000000149 31 6 -0.000000490 -0.000000292 0.000000022 32 1 -0.000002769 0.000002889 0.000001926 33 1 -0.000002599 0.000000831 0.000000962 34 1 0.000000466 0.000000548 0.000000077 35 1 0.000000120 -0.000001738 -0.000000753 36 1 0.000000044 -0.000003239 -0.000001323 37 1 -0.000000266 -0.000002236 -0.000000839 38 1 0.000000056 -0.000001253 -0.000000513 39 1 0.000001844 0.000001604 0.000000147 40 1 0.000001518 0.000000599 -0.000000162 41 1 0.000000833 0.000001956 0.000000580 42 1 0.000000105 0.000001444 0.000000563 43 1 -0.000000810 -0.000000472 0.000000035 44 1 -0.000001847 -0.000000904 0.000000148 45 1 -0.000001467 -0.000000566 0.000000156 46 1 0.000002240 -0.000000218 -0.000000686 47 1 0.000002255 -0.000001613 -0.000001276 48 1 0.000001911 -0.000000623 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003239 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000064 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 73 DE= 2.23D-11 DEPred=-4.87D-11 R=-4.57D-01 Trust test=-4.57D-01 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00258 0.00344 0.00408 0.00668 Eigenvalues --- 0.00726 0.00906 0.01033 0.01337 0.01644 Eigenvalues --- 0.01735 0.01811 0.01927 0.02072 0.02101 Eigenvalues --- 0.02149 0.02149 0.02161 0.02195 0.02201 Eigenvalues --- 0.02210 0.02213 0.02219 0.02234 0.02237 Eigenvalues --- 0.02251 0.02258 0.02273 0.02297 0.02387 Eigenvalues --- 0.02491 0.02779 0.02822 0.03652 0.04502 Eigenvalues --- 0.04866 0.04996 0.05137 0.05454 0.05569 Eigenvalues --- 0.05663 0.05969 0.06734 0.07059 0.07619 Eigenvalues --- 0.07699 0.08483 0.08666 0.09407 0.12602 Eigenvalues --- 0.14319 0.15187 0.15577 0.15897 0.15966 Eigenvalues --- 0.15982 0.15991 0.15993 0.16000 0.16002 Eigenvalues --- 0.16010 0.16024 0.16155 0.17431 0.18125 Eigenvalues --- 0.19123 0.19926 0.20323 0.21948 0.22026 Eigenvalues --- 0.22551 0.22897 0.23132 0.23369 0.23931 Eigenvalues --- 0.24083 0.24656 0.24779 0.24903 0.24971 Eigenvalues --- 0.25135 0.25274 0.25914 0.26378 0.26883 Eigenvalues --- 0.27707 0.29283 0.30235 0.30802 0.31070 Eigenvalues --- 0.33297 0.33975 0.34314 0.34526 0.34630 Eigenvalues --- 0.34673 0.34740 0.34967 0.35372 0.35490 Eigenvalues --- 0.35494 0.35538 0.35550 0.35582 0.35623 Eigenvalues --- 0.35760 0.35982 0.36170 0.36431 0.37796 Eigenvalues --- 0.38220 0.39510 0.39758 0.42000 0.42549 Eigenvalues --- 0.42870 0.43784 0.45775 0.45991 0.46252 Eigenvalues --- 0.46797 0.46881 0.47136 0.47269 0.47591 Eigenvalues --- 0.48088 0.49501 0.50145 0.51447 0.52670 Eigenvalues --- 0.52871 0.53672 0.54121 0.56107 0.60049 Eigenvalues --- 0.64617 0.67895 1.29841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.13553791D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59908 0.40092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 -0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 0.00000 2.92932 R19 2.06206 0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 -0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 -0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 0.00000 -0.00000 0.00000 0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 -0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 -0.00000 0.00000 0.00000 2.64389 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 -0.00000 0.00000 -0.00000 1.56249 A2 1.86842 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 0.00000 -0.00000 2.11178 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 -0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 -0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 0.00000 1.91242 A22 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 -0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 -0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 -0.00000 -0.00000 -0.00000 1.93817 A28 1.92730 0.00000 0.00000 -0.00000 0.00000 1.92730 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00000 -0.00000 1.91078 A31 1.90977 0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 0.00000 -0.00000 0.00000 -0.00000 1.89378 A39 1.98794 0.00000 -0.00000 0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 0.00000 1.92598 A43 2.10937 0.00000 -0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 -0.00000 0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 -0.00000 0.00000 0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -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 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.019148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962945 7.948361 6.665661 2 9 0 -2.010533 10.803472 2.889456 3 9 0 2.351603 9.527664 -0.056460 4 8 0 1.107017 8.410748 4.443514 5 7 0 1.133735 11.171715 5.057065 6 7 0 2.183328 10.902737 5.859224 7 7 0 2.699711 12.558055 4.411445 8 7 0 -0.483228 7.355947 6.490838 9 7 0 3.712818 4.223700 12.038445 10 6 0 3.095117 11.758198 5.437186 11 6 0 1.460136 12.154706 4.198905 12 6 0 -0.086829 10.393304 5.138226 13 6 0 -0.044891 9.172980 4.183263 14 6 0 -1.330317 8.308380 4.366553 15 6 0 -1.303901 7.079791 3.447399 16 6 0 -1.463443 7.861276 5.799186 17 6 0 -2.194600 7.256462 8.036327 18 6 0 -0.876033 7.013191 7.769891 19 6 0 2.938062 4.697149 11.319809 20 6 0 0.107407 6.424087 8.696803 21 6 0 -0.143023 6.371323 10.074299 22 6 0 0.779578 5.802845 10.938214 23 6 0 1.975690 5.284850 10.427231 24 6 0 2.242299 5.339579 9.054875 25 6 0 1.310045 5.907149 8.199046 26 6 0 0.061698 9.664239 2.744581 27 6 0 1.175950 9.352375 1.966558 28 6 0 1.266832 9.841267 0.672430 29 6 0 0.287977 10.639850 0.103562 30 6 0 -0.828559 10.956986 0.870737 31 6 0 -0.919291 10.467341 2.162866 32 1 0 4.075980 11.811382 5.887854 33 1 0 0.771364 12.538918 3.458873 34 1 0 0.972251 7.973972 5.304238 35 1 0 -2.195420 8.928832 4.119143 36 1 0 -2.751077 7.052203 8.938972 37 1 0 -1.057093 6.791748 10.479515 38 1 0 0.584341 5.765139 12.003832 39 1 0 3.171196 4.936804 8.667212 40 1 0 1.505636 5.946988 7.133779 41 1 0 1.965959 8.735315 2.374565 42 1 0 0.401521 11.001122 -0.911383 43 1 0 -1.627584 11.577878 0.483155 44 1 0 -0.935389 11.038197 4.904209 45 1 0 -0.170930 10.053457 6.171986 46 1 0 -0.416165 6.479053 3.655997 47 1 0 -2.191937 6.465880 3.611663 48 1 0 -1.283424 7.386394 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828920 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660078 4.226031 4.800652 0.000000 5 N 5.455307 3.836737 5.507653 2.828444 0.000000 6 N 5.988557 5.139829 6.075728 3.061485 1.348130 7 N 7.641757 5.251801 5.409865 4.442731 2.188846 8 N 2.555487 5.214215 7.457863 2.798753 4.385243 9 N 9.343753 12.639389 13.276734 9.055637 10.181662 10 C 7.261138 5.785334 5.975638 4.018128 2.082180 11 C 6.583455 3.947915 5.079783 3.768521 1.345083 12 C 4.072204 2.987614 5.803451 2.416282 1.449926 13 C 4.022068 2.862899 4.883056 1.405567 2.479442 14 C 2.842708 2.978253 5.882706 2.440696 3.840189 15 C 3.723446 3.830983 5.624218 2.928518 5.027618 16 C 1.734032 4.174009 7.184707 2.957538 4.272597 17 C 1.716917 6.253435 9.556125 5.014116 5.939952 18 C 2.539502 6.282672 8.831307 4.117091 5.356483 19 C 8.188611 11.525910 12.373250 8.026642 9.186814 20 C 3.984471 7.575616 9.554487 4.799637 6.069680 21 C 4.696576 8.646011 10.900364 6.117810 7.060206 22 C 6.071609 9.877930 11.714453 7.006390 7.971079 23 C 6.755281 10.156929 11.315942 6.806666 8.012662 24 C 6.293540 9.271089 10.028381 5.655581 7.157179 25 C 4.977576 7.949337 9.074489 4.518103 6.133415 26 C 5.240951 2.369173 3.620518 2.355908 2.961306 27 C 6.417420 3.620924 2.346378 2.650797 3.586505 28 C 7.575812 4.072120 1.344007 4.036459 4.583976 29 C 7.802163 3.615401 2.349706 4.947212 5.053254 30 C 6.869394 2.344325 3.607781 4.795260 4.628396 31 C 5.549499 1.353413 4.062899 3.679246 3.617657 32 H 8.066869 6.859439 6.597250 4.739743 3.123489 33 H 6.730658 3.327905 4.891050 4.257225 2.134192 34 H 4.164120 4.768044 5.749231 0.974567 3.211344 35 H 2.834638 2.249575 6.202393 3.358529 4.122317 36 H 2.452739 7.156610 10.634051 6.077802 6.865227 37 H 4.417636 8.637822 11.406631 6.613459 7.306627 38 H 6.770950 10.732661 12.756585 8.026883 8.819890 39 H 7.120630 9.728852 9.891925 5.845404 7.487224 40 H 4.918623 7.345962 8.076908 3.669678 5.634610 41 H 6.582317 4.511638 2.585811 2.263554 3.718125 42 H 8.834624 4.505935 2.589361 5.990216 6.015614 43 H 7.292460 2.556686 4.508712 5.761354 5.358219 44 H 4.093993 2.295704 6.139566 3.359636 2.079055 45 H 3.531358 3.836882 6.740414 2.705413 2.048341 46 H 4.207498 4.672279 5.544087 2.582965 5.136755 47 H 3.481251 4.401045 6.593437 3.918876 5.940890 48 H 4.619429 3.527810 4.881477 3.307967 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482096 6.443362 0.000000 9 N 9.226682 11.342795 7.628481 0.000000 10 C 1.319579 1.359508 5.770143 10.036276 0.000000 11 C 2.201611 1.320761 5.661953 11.376899 2.088952 12 C 2.435770 3.602661 3.348467 10.005716 3.475211 13 C 3.281138 4.363903 2.969621 10.015969 4.256210 14 C 4.615676 5.856867 2.477352 10.048669 5.712440 15 C 5.708992 6.853443 3.164219 10.350401 6.722954 16 C 4.749004 6.427863 1.301754 8.885606 6.008121 17 C 6.099292 8.074711 2.308079 7.753205 7.416352 18 C 5.304612 7.403420 1.381215 6.859983 6.612612 19 C 8.300417 10.467862 6.487942 1.157946 9.191753 20 C 5.693822 7.918958 2.466475 5.385839 6.928511 21 C 6.611542 8.855773 3.731812 4.830907 7.810685 22 C 7.333182 9.587413 4.877086 3.508291 8.431445 23 C 7.243649 9.466435 5.082412 2.596087 8.249721 24 C 6.415948 8.595177 4.250708 3.508462 7.417118 25 C 5.585096 7.778923 2.869289 4.832008 6.711865 26 C 3.966888 4.255788 4.433914 11.371282 4.564693 27 C 4.309441 4.309955 5.216100 11.583692 4.638583 28 C 5.373036 4.838835 6.564556 12.912250 5.451619 29 C 6.065403 5.296587 7.223300 13.976336 6.130113 30 C 5.827471 5.248688 6.683732 13.808655 6.073684 31 C 4.845501 4.745985 5.348108 12.568474 5.338816 32 H 2.099663 2.152073 6.403191 9.774179 1.080750 33 H 3.229925 2.150880 6.134330 12.304636 3.150092 34 H 3.217512 4.979460 1.976966 8.180757 4.341037 35 H 5.108583 6.100739 3.321220 10.943532 6.142665 36 H 6.975659 8.973517 3.350934 7.706432 8.281720 37 H 6.981952 9.175257 4.069053 5.637125 8.205581 38 H 8.167489 10.404943 5.836393 3.487779 9.238051 39 H 6.667311 8.741700 4.893227 3.488135 7.547865 40 H 5.161706 7.248664 2.520738 5.647754 6.258997 41 H 4.109479 4.393247 4.984463 10.807255 4.448873 42 H 7.001831 6.003185 8.298371 14.986534 6.937792 43 H 6.624273 5.926019 7.431454 14.701312 6.846813 44 H 3.264476 3.970736 4.034948 10.905986 4.128856 45 H 2.522228 4.196797 2.734183 9.137008 3.756746 46 H 5.583955 6.872674 2.968124 9.612521 6.585674 47 H 6.624212 7.853820 3.464326 10.531104 7.700267 48 H 6.029484 6.830849 4.169242 11.308392 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754889 2.547283 1.559952 0.000000 15 C 5.827472 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956874 2.518743 1.506672 2.483359 17 C 7.216350 4.762507 4.810446 3.914174 4.677907 18 C 6.681677 4.355877 4.268417 3.669687 4.344128 19 C 10.416655 8.933538 8.936518 8.922321 9.254516 20 C 7.409518 5.334406 5.286932 4.936464 5.475215 21 C 8.398685 6.367441 6.524049 6.143307 6.765010 22 C 9.285881 7.447338 7.593874 7.342758 7.879327 23 C 9.287236 7.637006 7.628068 7.536792 7.918054 24 C 8.404652 6.804786 6.607480 6.599828 6.859129 25 C 7.419948 5.607625 5.350515 5.236929 5.548509 26 C 3.205170 2.506618 1.523976 2.531176 3.006358 27 C 3.594050 3.568980 2.537009 3.623710 3.675213 28 C 4.222013 4.698987 3.806990 4.768802 4.683468 29 C 4.521126 5.054612 4.348157 5.121301 5.137056 30 C 4.212999 4.367993 3.843130 4.414477 4.679507 31 C 3.557292 3.090508 2.553811 3.112281 3.643274 32 H 3.132580 4.461150 5.181541 6.619171 7.568810 33 H 1.081515 2.856638 3.538439 4.810239 5.840285 34 H 4.351820 2.646201 1.931006 2.508566 3.070551 35 H 4.876035 2.762131 2.165294 1.092967 2.159861 36 H 8.138679 5.718990 5.868382 4.950106 5.679124 37 H 8.633877 6.514752 6.807173 6.304216 7.042339 38 H 10.124746 8.307041 8.553982 8.274178 8.860378 39 H 8.659769 7.269240 6.956593 7.080029 7.201759 40 H 6.866682 5.127173 4.638610 4.612629 4.771387 41 H 3.908492 3.821085 2.739792 3.875013 3.818864 42 H 5.344761 6.099647 5.431096 6.173065 6.106086 43 H 4.865547 5.044485 4.688204 5.085152 5.396694 44 H 2.735432 1.091195 2.189015 2.810151 4.234038 45 H 3.311899 1.091435 2.178565 2.765694 4.189235 46 H 6.002357 4.198431 2.770035 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169574 1.092006 48 H 5.788160 4.239753 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024197 2.501918 3.721187 1.401069 22 C 5.973098 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195671 4.263911 1.438140 2.789753 24 C 5.539945 4.939428 3.765123 2.454939 2.421185 25 C 4.155741 3.758944 2.487256 3.722055 1.400473 26 C 3.861003 6.236253 5.758571 10.318914 6.777140 27 C 4.886595 7.252280 6.584914 10.595257 7.417065 28 C 6.136644 8.537547 7.934976 11.942430 8.798406 29 C 6.574806 8.974367 8.560384 12.966990 9.573352 30 C 5.854581 8.179587 7.946956 12.749749 9.092334 31 C 4.506717 6.814228 6.585723 11.490164 7.752054 32 H 6.804146 8.042599 7.147526 9.022931 7.256908 33 H 5.687861 7.593048 7.199476 11.312923 8.078856 34 H 2.488028 4.243593 3.227801 7.126645 3.828785 35 H 2.120851 4.259243 4.328790 9.803538 5.703660 36 H 3.488675 1.079887 2.209991 6.601588 2.936682 37 H 4.818142 2.734785 2.724680 4.588540 2.160855 38 H 6.861840 5.068299 4.649363 2.673666 3.405600 39 H 6.185304 5.879676 4.636446 2.673585 3.405832 40 H 3.776383 4.027538 2.685848 4.597476 2.150748 41 H 4.924711 7.180029 6.336575 9.862513 6.983315 42 H 7.639925 10.041108 9.638478 13.992004 10.646737 43 H 6.488471 8.720468 8.631206 13.624339 9.850674 44 H 3.342552 5.069250 4.941288 9.816946 6.063102 45 H 2.572009 3.923543 3.506235 8.053319 4.429955 46 H 2.756917 4.791085 4.173837 8.553364 5.068223 47 H 2.695012 4.494739 4.395681 9.426601 5.580984 48 H 3.437687 5.711752 5.399015 10.228875 6.520737 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038033 9.086327 9.047957 7.954717 6.739828 27 C 8.738525 9.656443 9.421641 8.214857 7.122603 28 C 10.120442 11.042309 10.789789 9.564628 8.492886 29 C 10.854570 11.875520 11.751704 10.584812 9.432918 30 C 10.305524 11.423895 11.461393 10.390647 9.153065 31 C 8.942635 10.082183 10.175404 9.153653 7.886745 32 H 8.057329 8.513220 8.222698 7.434826 6.917512 33 H 9.090610 10.065550 10.130642 9.236307 8.169442 34 H 5.154202 6.040911 5.872250 4.756083 3.572923 35 H 6.798314 8.069829 8.394566 7.545696 6.169640 36 H 2.924809 4.245396 5.261252 5.280181 4.283847 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325994 9.129237 8.760778 7.498928 6.507944 42 H 11.933850 12.945191 12.795231 11.608955 10.477304 43 H 11.013727 12.184158 12.307332 11.285688 10.016078 44 H 7.009807 8.170633 8.489944 7.733044 6.498121 45 H 5.365346 6.456632 6.742010 6.029541 4.847074 46 H 6.425015 7.410651 7.279883 6.124844 4.893483 47 H 6.780313 7.933969 8.075637 7.110524 5.798288 48 H 7.825454 8.926255 8.915563 7.804993 6.523208 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532165 5.462001 6.242861 7.012808 7.067952 33 H 3.045918 3.541857 3.909869 3.885644 3.429389 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743142 4.022331 4.969865 5.021925 4.066186 36 H 7.287312 8.326277 9.605112 10.008573 9.167324 37 H 8.326590 9.165901 10.529915 11.147982 10.475212 38 H 10.060311 10.675445 12.061562 12.863400 12.365168 39 H 8.191164 8.269041 9.570627 10.685213 10.631353 40 H 5.930259 6.197219 7.547945 8.539883 8.353098 41 H 2.150819 1.082289 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746987 3.991183 4.918371 4.970062 4.035704 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347303 3.693915 4.799857 5.516143 5.289577 47 H 4.007518 4.730844 5.656449 5.989890 5.435211 48 H 2.667809 3.178175 3.938529 4.280692 3.910536 31 32 33 34 35 31 C 0.000000 32 H 6.374535 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434302 4.969854 4.927927 0.000000 35 H 2.796880 7.125159 4.719161 3.514307 0.000000 36 H 7.806037 8.863848 8.517225 5.284328 5.202042 37 H 9.093713 8.522236 9.255411 5.683255 6.805678 38 H 11.009823 9.281906 10.905750 7.064982 8.938923 39 H 9.467071 7.470159 9.522506 5.036798 8.088373 40 H 7.143097 6.523045 7.582719 2.782154 5.628254 41 H 3.371854 5.124214 4.131607 3.185920 4.516424 42 H 3.388285 7.770958 4.647659 6.937097 6.028655 43 H 2.134573 7.861039 3.941249 6.556686 4.534346 44 H 2.800196 5.165190 2.693356 3.631610 2.579424 45 H 4.099315 4.605136 3.798213 2.526680 3.094754 46 H 4.288241 7.320811 6.178271 2.622819 3.062951 47 H 4.441884 8.546474 6.759163 3.892459 2.514693 48 H 3.111380 7.776522 5.647435 3.724574 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304494 0.000000 38 H 4.709025 2.464097 0.000000 39 H 6.294607 4.960210 4.302440 0.000000 40 H 4.753927 4.298273 4.959765 2.479108 0.000000 41 H 8.256799 8.866032 10.171214 7.448401 5.535050 42 H 11.070787 12.231065 13.937421 11.670327 9.564935 43 H 9.656336 11.097735 13.092232 11.580628 9.260388 44 H 5.955181 7.009364 8.973258 8.261430 6.070420 45 H 4.829171 5.475293 7.278086 6.601219 4.538613 46 H 5.804321 6.860683 8.437834 6.352949 4.008913 47 H 5.388565 6.968605 8.867201 7.527273 5.132894 48 H 6.710741 8.105308 9.917943 8.070431 5.680387 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485554 5.967396 4.507340 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522399 6.479095 6.126375 4.755357 4.377979 47 H 4.895800 6.910311 6.019849 4.914842 4.848756 48 H 3.518336 5.183183 4.621503 4.442045 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358670 0.0722452 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864246111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000010 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2396 70. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000126 -0.000002883 -0.000001184 2 9 -0.000001019 -0.000001308 -0.000000293 3 9 0.000001009 0.000002833 0.000000890 4 8 0.000000412 0.000000891 0.000000219 5 7 -0.000002108 0.000000765 0.000000817 6 7 -0.000002007 0.000001499 0.000001177 7 7 -0.000002923 0.000002061 0.000001655 8 7 0.000000569 -0.000000874 -0.000000632 9 7 0.000001285 0.000001216 0.000000159 10 6 -0.000002505 0.000002215 0.000001649 11 6 -0.000002466 0.000001099 0.000001072 12 6 -0.000001363 -0.000000271 0.000000276 13 6 -0.000000092 -0.000000056 -0.000000059 14 6 0.000000523 -0.000001096 -0.000000541 15 6 0.000001801 -0.000000895 -0.000000859 16 6 0.000000410 -0.000001559 -0.000000759 17 6 0.000000167 -0.000002555 -0.000001130 18 6 0.000000410 -0.000001486 -0.000000612 19 6 0.000000948 0.000000975 -0.000000174 20 6 0.000000649 -0.000000873 -0.000000574 21 6 0.000000254 -0.000001416 -0.000000568 22 6 0.000000580 -0.000000897 -0.000000536 23 6 0.000001026 0.000000172 -0.000000105 24 6 0.000001328 0.000000700 0.000000153 25 6 0.000001241 0.000000177 -0.000000216 26 6 0.000000014 0.000000384 0.000000174 27 6 0.000000462 0.000001463 0.000000500 28 6 0.000000495 0.000001789 0.000000587 29 6 0.000000086 0.000001119 0.000000435 30 6 -0.000000497 0.000000049 0.000000167 31 6 -0.000000431 -0.000000285 0.000000018 32 1 -0.000002767 0.000002918 0.000001959 33 1 -0.000002546 0.000000750 0.000001020 34 1 0.000000512 0.000000530 0.000000133 35 1 0.000000116 -0.000001714 -0.000000714 36 1 0.000000027 -0.000003202 -0.000001324 37 1 -0.000000268 -0.000002181 -0.000000825 38 1 0.000000060 -0.000001203 -0.000000555 39 1 0.000001774 0.000001561 0.000000130 40 1 0.000001511 0.000000558 -0.000000212 41 1 0.000000849 0.000002002 0.000000573 42 1 0.000000090 0.000001440 0.000000557 43 1 -0.000000826 -0.000000498 0.000000006 44 1 -0.000001817 -0.000000887 0.000000104 45 1 -0.000001457 -0.000000564 0.000000175 46 1 0.000002212 -0.000000199 -0.000000694 47 1 0.000002243 -0.000001631 -0.000001273 48 1 0.000001902 -0.000000631 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003202 RMS 0.000001226 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 0.000000066 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 74 DE= -3.18D-11 DEPred=-2.02D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00084 0.00246 0.00269 0.00392 0.00650 Eigenvalues --- 0.00723 0.00832 0.01013 0.01305 0.01645 Eigenvalues --- 0.01779 0.01816 0.01935 0.02073 0.02101 Eigenvalues --- 0.02149 0.02153 0.02161 0.02195 0.02201 Eigenvalues --- 0.02209 0.02212 0.02220 0.02233 0.02234 Eigenvalues --- 0.02249 0.02258 0.02270 0.02296 0.02397 Eigenvalues --- 0.02491 0.02813 0.02951 0.03657 0.04518 Eigenvalues --- 0.04849 0.04913 0.05156 0.05466 0.05570 Eigenvalues --- 0.05662 0.05953 0.06740 0.07118 0.07268 Eigenvalues --- 0.07663 0.08521 0.08622 0.09406 0.12589 Eigenvalues --- 0.14416 0.15162 0.15569 0.15893 0.15975 Eigenvalues --- 0.15984 0.15988 0.15996 0.16000 0.16001 Eigenvalues --- 0.16010 0.16034 0.16151 0.17472 0.18070 Eigenvalues --- 0.19130 0.19698 0.20172 0.22000 0.22038 Eigenvalues --- 0.22586 0.22881 0.23110 0.23348 0.23988 Eigenvalues --- 0.24056 0.24667 0.24772 0.24905 0.24973 Eigenvalues --- 0.25155 0.25276 0.25928 0.26500 0.26880 Eigenvalues --- 0.27768 0.29266 0.30192 0.30731 0.30944 Eigenvalues --- 0.33304 0.33796 0.34275 0.34541 0.34600 Eigenvalues --- 0.34675 0.34751 0.34964 0.35372 0.35485 Eigenvalues --- 0.35492 0.35509 0.35552 0.35588 0.35596 Eigenvalues --- 0.35757 0.35990 0.36113 0.36296 0.37330 Eigenvalues --- 0.38622 0.39481 0.39626 0.42047 0.42559 Eigenvalues --- 0.43014 0.43850 0.45773 0.45928 0.46247 Eigenvalues --- 0.46691 0.46838 0.47098 0.47342 0.47600 Eigenvalues --- 0.48082 0.49488 0.49910 0.50529 0.52617 Eigenvalues --- 0.52836 0.53653 0.54159 0.56098 0.60059 Eigenvalues --- 0.64597 0.67862 1.29943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.07750377D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59525 0.40475 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 -0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 -0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 -0.00000 0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 -0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86842 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 -0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 -0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -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 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.386450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962940 7.948378 6.665671 2 9 0 -2.010539 10.803463 2.889443 3 9 0 2.351612 9.527662 -0.056453 4 8 0 1.107017 8.410759 4.443521 5 7 0 1.133728 11.171724 5.057064 6 7 0 2.183313 10.902756 5.859237 7 7 0 2.699712 12.558056 4.411443 8 7 0 -0.483227 7.355949 6.490840 9 7 0 3.712816 4.223672 12.038432 10 6 0 3.095107 11.758211 5.437198 11 6 0 1.460139 12.154704 4.198894 12 6 0 -0.086836 10.393315 5.138221 13 6 0 -0.044893 9.172986 4.183264 14 6 0 -1.330317 8.308383 4.366556 15 6 0 -1.303900 7.079792 3.447406 16 6 0 -1.463442 7.861282 5.799191 17 6 0 -2.194595 7.256476 8.036335 18 6 0 -0.876030 7.013198 7.769896 19 6 0 2.938061 4.697128 11.319799 20 6 0 0.107410 6.424088 8.696804 21 6 0 -0.143019 6.371319 10.074300 22 6 0 0.779582 5.802835 10.938212 23 6 0 1.975691 5.284837 10.427225 24 6 0 2.242298 5.339571 9.054869 25 6 0 1.310045 5.907148 8.199044 26 6 0 0.061697 9.664238 2.744580 27 6 0 1.175953 9.352376 1.966562 28 6 0 1.266838 9.841263 0.672432 29 6 0 0.287980 10.639839 0.103557 30 6 0 -0.828559 10.956973 0.870727 31 6 0 -0.919293 10.467333 2.162858 32 1 0 4.075965 11.811400 5.887876 33 1 0 0.771375 12.538907 3.458849 34 1 0 0.972250 7.973982 5.304245 35 1 0 -2.195422 8.928833 4.119146 36 1 0 -2.751070 7.052223 8.938982 37 1 0 -1.057087 6.791745 10.479519 38 1 0 0.584346 5.765124 12.003829 39 1 0 3.171193 4.936794 8.667203 40 1 0 1.505636 5.946990 7.133776 41 1 0 1.965965 8.735322 2.374574 42 1 0 0.401526 11.001106 -0.911389 43 1 0 -1.627586 11.577859 0.483139 44 1 0 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6.253438 9.556124 5.014112 5.939946 18 C 2.539502 6.282677 8.831304 4.117088 5.356484 19 C 8.188611 11.525921 12.373241 8.026642 9.186831 20 C 3.984471 7.575624 9.554482 4.799635 6.069686 21 C 4.696576 8.646022 10.900360 6.117808 7.060215 22 C 6.071609 9.877942 11.714447 7.006389 7.971092 23 C 6.755281 10.156939 11.315935 6.806665 8.012676 24 C 6.293540 9.271096 10.028372 5.655581 7.157192 25 C 4.977576 7.949342 9.074481 4.518102 6.133424 26 C 5.240950 2.369173 3.620518 2.355908 2.961308 27 C 6.417419 3.620924 2.346378 2.650796 3.586504 28 C 7.575813 4.072120 1.344007 4.036458 4.583976 29 C 7.802165 3.615401 2.349706 4.947212 5.053258 30 C 6.869396 2.344324 3.607781 4.795260 4.628402 31 C 5.549500 1.353413 4.062899 3.679246 3.617663 32 H 8.066851 6.859450 6.597264 4.739744 3.123490 33 H 6.730658 3.327917 4.891022 4.257210 2.134192 34 H 4.164115 4.768045 5.749230 0.974567 3.211344 35 H 2.834637 2.249575 6.202398 3.358529 4.122316 36 H 2.452739 7.156613 10.634050 6.077797 6.865219 37 H 4.417637 8.637836 11.406629 6.613458 7.306635 38 H 6.770950 10.732675 12.756580 8.026882 8.819904 39 H 7.120629 9.728857 9.891914 5.845404 7.487238 40 H 4.918623 7.345963 8.076898 3.669677 5.634616 41 H 6.582317 4.511638 2.585811 2.263553 3.718121 42 H 8.834626 4.505934 2.589361 5.990215 6.015618 43 H 7.292462 2.556686 4.508712 5.761354 5.358226 44 H 4.093992 2.295705 6.139560 3.359635 2.079055 45 H 3.531344 3.836881 6.740414 2.705415 2.048341 46 H 4.207504 4.672273 5.544085 2.582967 5.136754 47 H 3.481257 4.401041 6.593442 3.918877 5.940889 48 H 4.619432 3.527801 4.881485 3.307974 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482097 6.443361 0.000000 9 N 9.226701 11.342808 7.628481 0.000000 10 C 1.319579 1.359508 5.770142 10.036291 0.000000 11 C 2.201611 1.320761 5.661955 11.376915 2.088952 12 C 2.435769 3.602661 3.348476 10.005737 3.475211 13 C 3.281142 4.363900 2.969623 10.015974 4.256212 14 C 4.615676 5.856865 2.477352 10.048668 5.712440 15 C 5.708996 6.853441 3.164215 10.350391 6.722956 16 C 4.748999 6.427859 1.301753 8.885606 6.008116 17 C 6.099278 8.074703 2.308079 7.753205 7.416338 18 C 5.304607 7.403417 1.381215 6.859983 6.612606 19 C 8.300434 10.467873 6.487942 1.157946 9.191765 20 C 5.693824 7.918959 2.466474 5.385839 6.928509 21 C 6.611543 8.855777 3.731813 4.830907 7.810684 22 C 7.333188 9.587420 4.877086 3.508291 8.431448 23 C 7.243662 9.466443 5.082412 2.596086 8.249729 24 C 6.415963 8.595182 4.250708 3.508461 7.417127 25 C 5.585105 7.778925 2.869288 4.832008 6.711869 26 C 3.966897 4.255788 4.433915 11.371285 4.564700 27 C 4.309451 4.309949 5.216099 11.583689 4.638589 28 C 5.373048 4.838832 6.564555 12.912246 5.451628 29 C 6.065415 5.296592 7.223301 13.976335 6.130126 30 C 5.827482 5.248699 6.683734 13.808660 6.073697 31 C 4.845510 4.745993 5.348111 12.568480 5.338827 32 H 2.099663 2.152073 6.403189 9.774193 1.080750 33 H 3.229925 2.150880 6.134333 12.304651 3.150092 34 H 3.217516 4.979453 1.976963 8.180759 4.341035 35 H 5.108582 6.100740 3.321221 10.943533 6.142665 36 H 6.975641 8.973507 3.350934 7.706433 8.281703 37 H 6.981949 9.175262 4.069054 5.637125 8.205577 38 H 8.167495 10.404952 5.836393 3.487779 9.238055 39 H 6.667330 8.741706 4.893226 3.488135 7.547878 40 H 5.161717 7.248663 2.520736 5.647753 6.259001 41 H 4.109487 4.393234 4.984461 10.807249 4.448874 42 H 7.001844 6.003190 8.298371 14.986532 6.937806 43 H 6.624285 5.926033 7.431457 14.701318 6.846828 44 H 3.264475 3.970737 4.034962 10.906012 4.128856 45 H 2.522225 4.196797 2.734195 9.137035 3.756745 46 H 5.583960 6.872668 2.968120 9.612509 6.585674 47 H 6.624214 7.853818 3.464318 10.531087 7.700267 48 H 6.029492 6.830850 4.169239 11.308384 6.893013 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550130 0.000000 14 C 4.754887 2.547283 1.559952 0.000000 15 C 5.827468 3.914017 2.551087 1.534592 0.000000 16 C 5.435232 2.956875 2.518743 1.506672 2.483359 17 C 7.216348 4.762506 4.810445 3.914174 4.677908 18 C 6.681678 4.355884 4.268418 3.669686 4.344125 19 C 10.416668 8.933558 8.936523 8.922320 9.254506 20 C 7.409523 5.334417 5.286935 4.936464 5.475210 21 C 8.398694 6.367455 6.524053 6.143308 6.765006 22 C 9.285893 7.447354 7.593879 7.342758 7.879320 23 C 9.287248 7.637023 7.628073 7.536791 7.918046 24 C 8.404660 6.804802 6.607484 6.599826 6.859120 25 C 7.419952 5.607638 5.350518 5.236927 5.548501 26 C 3.205166 2.506617 1.523976 2.531177 3.006357 27 C 3.594038 3.568979 2.537009 3.623712 3.675216 28 C 4.222003 4.698985 3.806990 4.768804 4.683470 29 C 4.521124 5.054612 4.348157 5.121302 5.137056 30 C 4.213004 4.367994 3.843130 4.414478 4.679504 31 C 3.557297 3.090509 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181544 6.619171 7.568814 33 H 1.081515 2.856638 3.538431 4.810236 5.840276 34 H 4.351813 2.646204 1.931006 2.508565 3.070551 35 H 4.876037 2.762128 2.165294 1.092967 2.159861 36 H 8.138675 5.718988 5.868380 4.950106 5.679126 37 H 8.633887 6.514765 6.807178 6.304218 7.042337 38 H 10.124760 8.307058 8.553987 8.274179 8.860372 39 H 8.659776 7.269257 6.956597 7.080026 7.201748 40 H 6.866682 5.127184 4.638611 4.612625 4.771379 41 H 3.908475 3.821083 2.739792 3.875016 3.818869 42 H 5.344759 6.099647 5.431097 6.173066 6.106085 43 H 4.865556 5.044486 4.688204 5.085152 5.396689 44 H 2.735435 1.091195 2.189015 2.810152 4.234038 45 H 3.311901 1.091435 2.178565 2.765691 4.189234 46 H 6.002349 4.198431 2.770034 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024197 2.501918 3.721187 1.401069 22 C 5.973098 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195671 4.263911 1.438140 2.789753 24 C 5.539944 4.939429 3.765123 2.454939 2.421185 25 C 4.155739 3.758945 2.487256 3.722055 1.400473 26 C 3.861003 6.236253 5.758571 10.318916 6.777141 27 C 4.886595 7.252278 6.584912 10.595254 7.417063 28 C 6.136644 8.537547 7.934974 11.942426 8.798404 29 C 6.574808 8.974368 8.560385 12.966989 9.573351 30 C 5.854582 8.179589 7.946958 12.749753 9.092336 31 C 4.506718 6.814230 6.585726 11.490170 7.752058 32 H 6.804140 8.042582 7.147516 9.022942 7.256903 33 H 5.687862 7.593051 7.199480 11.312937 8.078863 34 H 2.488025 4.243588 3.227797 7.126646 3.828783 35 H 2.120851 4.259243 4.328790 9.803539 5.703660 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818144 2.734785 2.724680 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673666 3.405600 39 H 6.185303 5.879677 4.636446 2.673585 3.405832 40 H 3.776381 4.027539 2.685848 4.597476 2.150748 41 H 4.924710 7.180026 6.336571 9.862506 6.983310 42 H 7.639927 10.041109 9.638478 13.992002 10.646736 43 H 6.488473 8.720471 8.631210 13.624345 9.850678 44 H 3.342558 5.069257 4.941301 9.816971 6.063119 45 H 2.572008 3.923539 3.506243 8.053345 4.429971 46 H 2.756918 4.791088 4.173835 8.553353 5.068218 47 H 2.695010 4.494739 4.395676 9.426585 5.580974 48 H 3.437687 5.711752 5.399013 10.228867 6.520733 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038036 9.086330 9.047959 7.954717 6.739828 27 C 8.738524 9.656441 9.421638 8.214852 7.122599 28 C 10.120441 11.042307 10.789785 9.564623 8.492880 29 C 10.854572 11.875522 11.751703 10.584809 9.432915 30 C 10.305530 11.423901 11.461396 10.390648 9.153065 31 C 8.942642 10.082190 10.175409 9.153656 7.886747 32 H 8.057323 8.513219 8.222704 7.434834 6.917514 33 H 9.090624 10.065565 10.130654 9.236314 8.169445 34 H 5.154200 6.040909 5.872250 4.756083 3.572922 35 H 6.798316 8.069831 8.394566 7.545696 6.169639 36 H 2.924809 4.245396 5.261253 5.280183 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325989 9.129232 8.760772 7.498922 6.507937 42 H 11.933852 12.945192 12.795229 11.608951 10.477300 43 H 11.013735 12.184166 12.307338 11.285690 10.016078 44 H 7.009828 8.170656 8.489967 7.733064 6.498138 45 H 5.365363 6.456653 6.742034 6.029565 4.847094 46 H 6.425010 7.410644 7.279874 6.124834 4.893474 47 H 6.780304 7.933957 8.075622 7.110510 5.798275 48 H 7.825450 8.926250 8.915557 7.804986 6.523201 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532174 5.462011 6.242875 7.012825 7.067969 33 H 3.045905 3.541833 3.909845 3.885629 3.429385 34 H 3.199681 3.616848 5.002720 5.884060 5.638903 35 H 2.743144 4.022335 4.969870 5.021930 4.066189 36 H 7.287311 8.326275 9.605112 10.008574 9.167326 37 H 8.326595 9.165901 10.529917 11.147987 10.475220 38 H 10.060316 10.675444 12.061561 12.863403 12.365175 39 H 8.191164 8.269035 9.570619 10.685208 10.631351 40 H 5.930256 6.197213 7.547937 8.539877 8.353094 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991178 4.918366 4.970057 4.035701 45 H 3.457270 4.471155 5.688348 6.113937 5.417756 46 H 3.347299 3.693913 4.799854 5.516138 5.289570 47 H 4.007520 4.730848 5.656453 5.989892 5.435211 48 H 2.667810 3.178182 3.938534 4.280692 3.910532 31 32 33 34 35 31 C 0.000000 32 H 6.374548 0.000000 33 H 2.971425 4.165303 0.000000 34 H 4.434303 4.969854 4.927917 0.000000 35 H 2.796882 7.125158 4.719164 3.514305 0.000000 36 H 7.806039 8.863826 8.517228 5.284322 5.202041 37 H 9.093722 8.522226 9.255428 5.683252 6.805682 38 H 11.009832 9.281904 10.905769 7.064981 8.938926 39 H 9.467071 7.470173 9.522510 5.036800 8.088372 40 H 7.143095 6.523049 7.582717 2.782155 5.628251 41 H 3.371854 5.124221 4.131580 3.185919 4.516427 42 H 3.388285 7.770977 4.647645 6.937097 6.028660 43 H 2.134573 7.861057 3.941254 6.556686 4.534349 44 H 2.800193 5.165190 2.693360 3.631614 2.579423 45 H 4.099315 4.605134 3.798215 2.526686 3.094747 46 H 4.288235 7.320814 6.178258 2.622820 3.062951 47 H 4.441883 8.546475 6.759159 3.892458 2.514694 48 H 3.111376 7.776532 5.647425 3.724577 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304492 0.000000 38 H 4.709024 2.464096 0.000000 39 H 6.294609 4.960210 4.302439 0.000000 40 H 4.753930 4.298273 4.959765 2.479108 0.000000 41 H 8.256796 8.866029 10.171209 7.448394 5.535043 42 H 11.070788 12.231070 13.937424 11.670320 9.564928 43 H 9.656339 11.097746 13.092243 11.580627 9.260385 44 H 5.955186 7.009385 8.973283 8.261449 6.070433 45 H 4.829165 5.475307 7.278107 6.601244 4.538631 46 H 5.804325 6.860681 8.437827 6.352937 4.008903 47 H 5.388566 6.968598 8.867189 7.527257 5.132881 48 H 6.710743 8.105306 9.917938 8.070422 5.680380 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485549 5.967391 4.507337 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522401 6.479089 6.126368 4.755357 4.377982 47 H 4.895805 6.910313 6.019848 4.914843 4.848753 48 H 3.518347 5.183183 4.621496 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722451 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8862583616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000014 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 -0.000002921 -0.000001218 2 9 -0.000000949 -0.000001335 -0.000000252 3 9 0.000000999 0.000002802 0.000000875 4 8 0.000000418 0.000000814 0.000000214 5 7 -0.000001871 0.000000786 0.000000871 6 7 -0.000002040 0.000001259 0.000001091 7 7 -0.000002894 0.000002185 0.000001599 8 7 0.000000624 -0.000000871 -0.000000428 9 7 0.000001340 0.000001272 0.000000222 10 6 -0.000002678 0.000002196 0.000001632 11 6 -0.000002497 0.000001195 0.000001149 12 6 -0.000001412 -0.000000236 0.000000283 13 6 -0.000000079 -0.000000056 0.000000047 14 6 0.000000519 -0.000001091 -0.000000635 15 6 0.000001828 -0.000000860 -0.000000864 16 6 0.000000433 -0.000001470 -0.000000727 17 6 0.000000198 -0.000002598 -0.000001108 18 6 0.000000467 -0.000001476 -0.000000776 19 6 0.000001095 0.000000801 -0.000000050 20 6 0.000000593 -0.000000887 -0.000000519 21 6 0.000000186 -0.000001380 -0.000000636 22 6 0.000000383 -0.000000854 -0.000000412 23 6 0.000000984 0.000000234 -0.000000150 24 6 0.000001409 0.000000748 -0.000000094 25 6 0.000001198 0.000000183 -0.000000263 26 6 -0.000000072 0.000000373 0.000000179 27 6 0.000000497 0.000001427 0.000000415 28 6 0.000000528 0.000001789 0.000000584 29 6 0.000000025 0.000001131 0.000000473 30 6 -0.000000424 0.000000088 0.000000134 31 6 -0.000000521 -0.000000276 0.000000011 32 1 -0.000002761 0.000002883 0.000001930 33 1 -0.000002558 0.000000798 0.000001046 34 1 0.000000473 0.000000553 0.000000082 35 1 0.000000113 -0.000001720 -0.000000755 36 1 0.000000045 -0.000003236 -0.000001328 37 1 -0.000000252 -0.000002225 -0.000000841 38 1 0.000000063 -0.000001234 -0.000000522 39 1 0.000001823 0.000001587 0.000000148 40 1 0.000001509 0.000000581 -0.000000167 41 1 0.000000835 0.000001960 0.000000578 42 1 0.000000106 0.000001446 0.000000560 43 1 -0.000000802 -0.000000479 0.000000037 44 1 -0.000001841 -0.000000894 0.000000160 45 1 -0.000001452 -0.000000560 0.000000156 46 1 0.000002229 -0.000000214 -0.000000685 47 1 0.000002249 -0.000001605 -0.000001270 48 1 0.000001907 -0.000000613 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003236 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000040 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 75 DE= -3.46D-11 DEPred=-1.39D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00255 0.00315 0.00407 0.00705 Eigenvalues --- 0.00725 0.00920 0.01034 0.01338 0.01641 Eigenvalues --- 0.01745 0.01812 0.01937 0.02075 0.02101 Eigenvalues --- 0.02145 0.02150 0.02161 0.02195 0.02202 Eigenvalues --- 0.02210 0.02213 0.02222 0.02234 0.02239 Eigenvalues --- 0.02252 0.02258 0.02272 0.02298 0.02390 Eigenvalues --- 0.02493 0.02802 0.02882 0.03653 0.04501 Eigenvalues --- 0.04843 0.04970 0.05145 0.05459 0.05564 Eigenvalues --- 0.05663 0.05962 0.06730 0.07068 0.07500 Eigenvalues --- 0.07644 0.08467 0.08634 0.09425 0.12586 Eigenvalues --- 0.13861 0.15174 0.15601 0.15886 0.15978 Eigenvalues --- 0.15983 0.15988 0.16000 0.16001 0.16002 Eigenvalues --- 0.16012 0.16034 0.16156 0.17380 0.18090 Eigenvalues --- 0.19169 0.19729 0.20187 0.21953 0.22030 Eigenvalues --- 0.22541 0.22892 0.23152 0.23371 0.23935 Eigenvalues --- 0.24114 0.24659 0.24776 0.24926 0.24975 Eigenvalues --- 0.25131 0.25271 0.25903 0.26477 0.27056 Eigenvalues --- 0.27910 0.29281 0.30295 0.30790 0.30996 Eigenvalues --- 0.33298 0.33876 0.34281 0.34540 0.34612 Eigenvalues --- 0.34677 0.34758 0.34972 0.35373 0.35490 Eigenvalues --- 0.35496 0.35529 0.35553 0.35581 0.35604 Eigenvalues --- 0.35760 0.35988 0.36165 0.36365 0.37660 Eigenvalues --- 0.38479 0.39511 0.39720 0.42022 0.42548 Eigenvalues --- 0.42897 0.43790 0.45773 0.45969 0.46241 Eigenvalues --- 0.46727 0.46898 0.47131 0.47385 0.47581 Eigenvalues --- 0.48083 0.49494 0.50194 0.51018 0.52540 Eigenvalues --- 0.52924 0.53637 0.54142 0.56107 0.60041 Eigenvalues --- 0.64605 0.67621 1.29916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.98139785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59058047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86842 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.437060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962960 7.948321 6.665648 2 9 0 -2.010529 10.803486 2.889465 3 9 0 2.351590 9.527657 -0.056467 4 8 0 1.107009 8.410737 4.443507 5 7 0 1.133750 11.171698 5.057070 6 7 0 2.183340 10.902709 5.859230 7 7 0 2.699741 12.558024 4.411454 8 7 0 -0.483231 7.355955 6.490838 9 7 0 3.712835 4.223752 12.038456 10 6 0 3.095138 11.758161 5.437194 11 6 0 1.460162 12.154687 4.198911 12 6 0 -0.086821 10.393299 5.138228 13 6 0 -0.044894 9.172977 4.183262 14 6 0 -1.330326 8.308385 4.366552 15 6 0 -1.303923 7.079801 3.447391 16 6 0 -1.463450 7.861272 5.799183 17 6 0 -2.194613 7.256424 8.036314 18 6 0 -0.876039 7.013182 7.769886 19 6 0 2.938074 4.697191 11.319817 20 6 0 0.107405 6.424090 8.696801 21 6 0 -0.143037 6.371304 10.074294 22 6 0 0.779569 5.802839 10.938212 23 6 0 1.975698 5.284878 10.427235 24 6 0 2.242319 5.339628 9.054883 25 6 0 1.310061 5.907186 8.199051 26 6 0 0.061694 9.664240 2.744581 27 6 0 1.175941 9.352371 1.966554 28 6 0 1.266823 9.841266 0.672427 29 6 0 0.287972 10.639857 0.103564 30 6 0 -0.828560 10.956998 0.870742 31 6 0 -0.919291 10.467350 2.162871 32 1 0 4.076000 11.811334 5.887863 33 1 0 0.771395 12.538906 3.458878 34 1 0 0.972246 7.973966 5.304234 35 1 0 -2.195426 8.928845 4.119150 36 1 0 -2.751092 7.052148 8.938952 37 1 0 -1.057121 6.791704 10.479506 38 1 0 0.584322 5.765116 12.003827 39 1 0 3.171230 4.936880 8.667225 40 1 0 1.505662 5.947040 7.133786 41 1 0 1.965948 8.735304 2.374557 42 1 0 0.401515 11.001131 -0.911381 43 1 0 -1.627582 11.577896 0.483164 44 1 0 -0.935375 11.038201 4.904211 45 1 0 -0.170927 10.053451 6.171987 46 1 0 -0.416189 6.479057 3.655980 47 1 0 -2.191962 6.465895 3.611657 48 1 0 -1.283450 7.386411 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828939 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660085 4.226031 4.800652 0.000000 5 N 5.455339 3.836741 5.507655 2.828442 0.000000 6 N 5.988583 5.139833 6.075734 3.061484 1.348130 7 N 7.641789 5.251809 5.409866 4.442726 2.188846 8 N 2.555487 5.214211 7.457862 2.798748 4.385227 9 N 9.343753 12.639376 13.276730 9.055630 10.181620 10 C 7.261166 5.785340 5.975644 4.018124 2.082180 11 C 6.583489 3.947923 5.079781 3.768515 1.345083 12 C 4.072236 2.987615 5.803451 2.416283 1.449926 13 C 4.022081 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723427 3.830979 5.624215 2.928520 5.027617 16 C 1.734033 4.174012 7.184707 2.957538 4.272599 17 C 1.716917 6.253446 9.556127 5.014121 5.939972 18 C 2.539502 6.282673 8.831307 4.117091 5.356481 19 C 8.188611 11.525899 12.373246 8.026635 9.186775 20 C 3.984471 7.575613 9.554486 4.799634 6.069663 21 C 4.696575 8.646012 10.900369 6.117815 7.060206 22 C 6.071608 9.877927 11.714457 7.006393 7.971068 23 C 6.755281 10.156920 11.315939 6.806660 8.012628 24 C 6.293541 9.271075 10.028371 5.655566 7.157128 25 C 4.977577 7.949326 9.074479 4.518087 6.133370 26 C 5.240961 2.369173 3.620518 2.355908 2.961307 27 C 6.417425 3.620924 2.346378 2.650796 3.586505 28 C 7.575817 4.072120 1.344007 4.036458 4.583978 29 C 7.802171 3.615401 2.349706 4.947211 5.053258 30 C 6.869406 2.344325 3.607781 4.795260 4.628400 31 C 5.549512 1.353413 4.062899 3.679245 3.617661 32 H 8.066894 6.859445 6.597259 4.739740 3.123489 33 H 6.730695 3.327915 4.891042 4.257219 2.134192 34 H 4.164127 4.768043 5.749232 0.974567 3.211334 35 H 2.834640 2.249576 6.202395 3.358529 4.122317 36 H 2.452739 7.156624 10.634053 6.077807 6.865254 37 H 4.417635 8.637830 11.406642 6.613472 7.306646 38 H 6.770949 10.732661 12.756592 8.026890 8.819889 39 H 7.120631 9.728834 9.891908 5.845382 7.487156 40 H 4.918624 7.345946 8.076890 3.669650 5.634547 41 H 6.582321 4.511638 2.585811 2.263553 3.718124 42 H 8.834631 4.505935 2.589361 5.990215 6.015618 43 H 7.292472 2.556686 4.508712 5.761354 5.358224 44 H 4.094034 2.295703 6.139561 3.359636 2.079055 45 H 3.531391 3.836879 6.740415 2.705416 2.048341 46 H 4.207479 4.672274 5.544080 2.582967 5.136754 47 H 3.481219 4.401042 6.593435 3.918877 5.940889 48 H 4.619411 3.527802 4.881477 3.307971 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443343 0.000000 9 N 9.226628 11.342734 7.628481 0.000000 10 C 1.319579 1.359508 5.770121 10.036211 0.000000 11 C 2.201611 1.320761 5.661937 11.376851 2.088952 12 C 2.435769 3.602661 3.348455 10.005691 3.475211 13 C 3.281138 4.363902 2.969615 10.015959 4.256210 14 C 4.615674 5.856866 2.477354 10.048671 5.712438 15 C 5.708992 6.853442 3.164232 10.350424 6.722953 16 C 4.749002 6.427864 1.301753 8.885607 6.008120 17 C 6.099308 8.074730 2.308079 7.753205 7.416368 18 C 5.304604 7.403414 1.381215 6.859983 6.612604 19 C 8.300367 10.467807 6.487942 1.157947 9.191693 20 C 5.693799 7.918936 2.466475 5.385839 6.928485 21 C 6.611537 8.855769 3.731812 4.830907 7.810678 22 C 7.333165 9.587396 4.877086 3.508290 8.431424 23 C 7.243605 9.466389 5.082412 2.596086 8.249670 24 C 6.415882 8.595109 4.250709 3.508462 7.417044 25 C 5.585036 7.778866 2.869289 4.832008 6.711800 26 C 3.966891 4.255790 4.433911 11.371273 4.564697 27 C 4.309446 4.309955 5.216098 11.583686 4.638587 28 C 5.373043 4.838838 6.564554 12.912244 5.451626 29 C 6.065410 5.296594 7.223298 13.976328 6.130122 30 C 5.827477 5.248698 6.683729 13.808646 6.073693 31 C 4.845505 4.745992 5.348105 12.568464 5.338822 32 H 2.099663 2.152073 6.403168 9.774103 1.080750 33 H 3.229925 2.150880 6.134317 12.304594 3.150092 34 H 3.217500 4.979446 1.976962 8.180751 4.341023 35 H 5.108581 6.100741 3.321219 10.943530 6.142665 36 H 6.975681 8.973544 3.350934 7.706432 8.281744 37 H 6.981969 9.175277 4.069054 5.637125 8.205599 38 H 8.167484 10.404937 5.836393 3.487778 9.238044 39 H 6.667225 8.741609 4.893227 3.488135 7.547766 40 H 5.161627 7.248587 2.520738 5.647754 6.258912 41 H 4.109483 4.393243 4.984461 10.807251 4.448874 42 H 7.001839 6.003193 8.298369 14.986526 6.937802 43 H 6.624279 5.926030 7.431451 14.701301 6.846823 44 H 3.264476 3.970736 4.034942 10.905963 4.128856 45 H 2.522227 4.196797 2.734169 9.136983 3.756746 46 H 5.583955 6.872670 2.968142 9.612551 6.585672 47 H 6.624211 7.853819 3.464341 10.531134 7.700266 48 H 6.029486 6.830850 4.169253 11.308416 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827471 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518744 1.506673 2.483359 17 C 7.216372 4.762528 4.810455 3.914174 4.677898 18 C 6.681675 4.355879 4.268418 3.669688 4.344132 19 C 10.416611 8.933515 8.936508 8.922323 9.254537 20 C 7.409501 5.334397 5.286929 4.936466 5.475227 21 C 8.398684 6.367445 6.524052 6.143309 6.765018 22 C 9.285869 7.447333 7.593874 7.342760 7.879338 23 C 9.287200 7.636986 7.628061 7.536794 7.918073 24 C 8.404598 6.804754 6.607466 6.599830 6.859155 25 C 7.419901 5.607596 5.350501 5.236931 5.548532 26 C 3.205171 2.506617 1.523976 2.531176 3.006355 27 C 3.594048 3.568980 2.537009 3.623710 3.675211 28 C 4.222013 4.698986 3.806990 4.768802 4.683466 29 C 4.521129 5.054612 4.348157 5.121301 5.137052 30 C 4.213005 4.367993 3.843130 4.414477 4.679503 31 C 3.557298 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181541 6.619169 7.568810 33 H 1.081515 2.856638 3.538437 4.810240 5.840283 34 H 4.351808 2.646196 1.931005 2.508569 3.070560 35 H 4.876038 2.762129 2.165293 1.092967 2.159861 36 H 8.138708 5.719016 5.868391 4.950106 5.679112 37 H 8.633897 6.514769 6.807184 6.304218 7.042339 38 H 10.124743 8.307043 8.553986 8.274180 8.860387 39 H 8.659695 7.269197 6.956572 7.080031 7.201790 40 H 6.866618 5.127131 4.638587 4.612630 4.771417 41 H 3.908487 3.821085 2.739792 3.875013 3.818864 42 H 5.344764 6.099647 5.431096 6.173065 6.106082 43 H 4.865555 5.044485 4.688204 5.085152 5.396689 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002353 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812235 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539946 4.939429 3.765124 2.454939 2.421185 25 C 4.155741 3.758945 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758572 10.318906 6.777137 27 C 4.886595 7.252283 6.584914 10.595251 7.417063 28 C 6.136644 8.537551 7.934976 11.942424 8.798405 29 C 6.574807 8.974372 8.560385 12.966983 9.573350 30 C 5.854582 8.179594 7.946957 12.749740 9.092331 31 C 4.506719 6.814236 6.585724 11.490155 7.752051 32 H 6.804143 8.042613 7.147515 9.022862 7.256878 33 H 5.687866 7.593071 7.199476 11.312885 8.078843 34 H 2.488029 4.243597 3.227802 7.126638 3.828783 35 H 2.120851 4.259244 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734784 2.724680 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673665 3.405600 39 H 6.185305 5.879677 4.636446 2.673585 3.405832 40 H 3.776384 4.027540 2.685848 4.597476 2.150748 41 H 4.924710 7.180031 6.336574 9.862508 6.983314 42 H 7.639926 10.041112 9.638479 13.991997 10.646735 43 H 6.488474 8.720477 8.631208 13.624330 9.850672 44 H 3.342561 5.069278 4.941295 9.816925 6.063098 45 H 2.572012 3.923566 3.506237 8.053295 4.429945 46 H 2.756917 4.791077 4.173844 8.553393 5.068240 47 H 2.695010 4.494723 4.395685 9.426628 5.580998 48 H 3.437686 5.711744 5.399019 10.228897 6.520748 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038037 9.086328 9.047950 7.954704 6.739816 27 C 8.738530 9.656446 9.421637 8.214845 7.122591 28 C 10.120447 11.042312 10.789785 9.564617 8.492875 29 C 10.854573 11.875522 11.751698 10.584801 9.432908 30 C 10.305527 11.423895 11.461386 10.390635 9.153055 31 C 8.942638 10.082182 10.175396 9.153641 7.886734 32 H 8.057320 8.513195 8.222639 7.434741 6.917440 33 H 9.090612 10.065540 10.130611 9.236260 8.169401 34 H 5.154207 6.040913 5.872244 4.756069 3.572907 35 H 6.798312 8.069827 8.394564 7.545695 6.169639 36 H 2.924808 4.245395 5.261253 5.280182 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325999 9.129241 8.760774 7.498917 6.507932 42 H 11.933854 12.945192 12.795226 11.608944 10.477294 43 H 11.013730 12.184157 12.307325 11.285676 10.016068 44 H 7.009813 8.170631 8.489927 7.733017 6.498097 45 H 5.365350 6.456628 6.741990 6.029508 4.847043 46 H 6.425027 7.410669 7.279910 6.124877 4.893513 47 H 6.780319 7.933981 8.075661 7.110558 5.798319 48 H 7.825461 8.926267 8.915583 7.805018 6.523230 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532169 5.462006 6.242869 7.012819 7.067963 33 H 3.045916 3.541850 3.909863 3.885643 3.429393 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969867 5.021928 4.066188 36 H 7.287320 8.326281 9.605117 10.008579 9.167333 37 H 8.326600 9.165911 10.529926 11.147992 10.475221 38 H 10.060316 10.675451 12.061568 12.863405 12.365171 39 H 8.191145 8.269022 9.570609 10.685196 10.631335 40 H 5.930239 6.197199 7.547927 8.539867 8.353082 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918367 4.970058 4.035700 45 H 3.457270 4.471156 5.688349 6.113937 5.417755 46 H 3.347299 3.693910 4.799850 5.516136 5.289570 47 H 4.007517 4.730843 5.656447 5.989887 5.435208 48 H 2.667807 3.178175 3.938527 4.280687 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374543 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969840 4.927916 0.000000 35 H 2.796881 7.125157 4.719166 3.514308 0.000000 36 H 7.806048 8.863870 8.517256 5.284333 5.202043 37 H 9.093722 8.522253 9.255432 5.683266 6.805676 38 H 11.009826 9.281895 10.905750 7.064988 8.938921 39 H 9.467052 7.470046 9.522442 5.036778 8.088372 40 H 7.143080 6.522952 7.582664 2.782125 5.628253 41 H 3.371854 5.124217 4.131598 3.185921 4.516425 42 H 3.388285 7.770971 4.647658 6.937098 6.028658 43 H 2.134573 7.861050 3.941256 6.556686 4.534348 44 H 2.800192 5.165190 2.693356 3.631607 2.579425 45 H 4.099314 4.605136 3.798213 2.526677 3.094749 46 H 4.288235 7.320809 6.178266 2.622832 3.062951 47 H 4.441882 8.546472 6.759164 3.892468 2.514694 48 H 3.111375 7.776524 5.647432 3.724585 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304490 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294609 4.960210 4.302439 0.000000 40 H 4.753930 4.298273 4.959765 2.479108 0.000000 41 H 8.256802 8.866043 10.171222 7.448383 5.535029 42 H 11.070793 12.231075 13.937426 11.670310 9.564919 43 H 9.656346 11.097743 13.092234 11.580611 9.260374 44 H 5.955215 7.009384 8.973263 8.261392 6.070386 45 H 4.829199 5.475313 7.278088 6.601176 4.538570 46 H 5.804309 6.860689 8.437849 6.352989 4.008951 47 H 5.388543 6.968599 8.867207 7.527316 5.132936 48 H 6.710730 8.105309 9.917952 8.070461 5.680415 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967391 4.507336 0.000000 45 H 4.552387 7.169371 6.066999 1.778024 0.000000 46 H 3.522396 6.479087 6.126368 4.755358 4.377983 47 H 4.895800 6.910308 6.019846 4.914844 4.848755 48 H 3.518339 5.183179 4.621495 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866621506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000033 -0.000016 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2267 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000303 -0.000002872 -0.000001187 2 9 -0.000001079 -0.000001288 -0.000000276 3 9 0.000001016 0.000002832 0.000000873 4 8 0.000000392 0.000000876 0.000000264 5 7 -0.000002286 0.000000822 0.000000681 6 7 -0.000001864 0.000001380 0.000001355 7 7 -0.000003052 0.000001989 0.000001686 8 7 0.000000578 -0.000000926 -0.000000874 9 7 0.000001238 0.000001237 0.000000110 10 6 -0.000002490 0.000002350 0.000001522 11 6 -0.000002290 0.000001234 0.000001076 12 6 -0.000001444 -0.000000366 0.000000245 13 6 -0.000000095 -0.000000043 -0.000000075 14 6 0.000000542 -0.000001099 -0.000000455 15 6 0.000001782 -0.000000912 -0.000000883 16 6 0.000000233 -0.000001428 -0.000000866 17 6 0.000000118 -0.000002486 -0.000001109 18 6 0.000000340 -0.000001558 -0.000000342 19 6 0.000001271 0.000000780 0.000000130 20 6 0.000000692 -0.000000887 -0.000000576 21 6 0.000000269 -0.000001401 -0.000000562 22 6 0.000000323 -0.000000780 -0.000000474 23 6 0.000000892 0.000000246 -0.000000178 24 6 0.000001335 0.000000729 -0.000000141 25 6 0.000001228 0.000000173 -0.000000245 26 6 0.000000047 0.000000391 0.000000098 27 6 0.000000333 0.000001493 0.000000579 28 6 0.000000507 0.000001782 0.000000602 29 6 0.000000091 0.000001126 0.000000417 30 6 -0.000000530 0.000000068 0.000000176 31 6 -0.000000246 -0.000000413 0.000000033 32 1 -0.000002809 0.000002898 0.000001964 33 1 -0.000002515 0.000000739 0.000001078 34 1 0.000000537 0.000000556 0.000000087 35 1 0.000000149 -0.000001765 -0.000000700 36 1 0.000000044 -0.000003203 -0.000001321 37 1 -0.000000251 -0.000002181 -0.000000821 38 1 0.000000079 -0.000001210 -0.000000531 39 1 0.000001828 0.000001524 0.000000134 40 1 0.000001522 0.000000549 -0.000000203 41 1 0.000000845 0.000002010 0.000000569 42 1 0.000000095 0.000001444 0.000000549 43 1 -0.000000848 -0.000000485 -0.000000000 44 1 -0.000001771 -0.000000903 0.000000162 45 1 -0.000001444 -0.000000545 0.000000175 46 1 0.000002206 -0.000000196 -0.000000704 47 1 0.000002267 -0.000001625 -0.000001284 48 1 0.000001910 -0.000000653 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003203 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000090 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 76 DE= 4.46D-11 DEPred=-1.44D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00109 0.00242 0.00267 0.00392 0.00642 Eigenvalues --- 0.00727 0.00878 0.01003 0.01310 0.01643 Eigenvalues --- 0.01781 0.01817 0.01939 0.02073 0.02101 Eigenvalues --- 0.02149 0.02154 0.02163 0.02198 0.02202 Eigenvalues --- 0.02209 0.02212 0.02221 0.02234 0.02236 Eigenvalues --- 0.02251 0.02258 0.02270 0.02296 0.02396 Eigenvalues --- 0.02492 0.02814 0.02990 0.03651 0.04520 Eigenvalues --- 0.04889 0.04926 0.05138 0.05474 0.05573 Eigenvalues --- 0.05663 0.05965 0.06749 0.07153 0.07398 Eigenvalues --- 0.07642 0.08513 0.08625 0.09412 0.12614 Eigenvalues --- 0.14580 0.15220 0.15543 0.15898 0.15975 Eigenvalues --- 0.15984 0.15988 0.16000 0.16001 0.16008 Eigenvalues --- 0.16011 0.16051 0.16164 0.17443 0.18070 Eigenvalues --- 0.19121 0.19651 0.20143 0.22006 0.22060 Eigenvalues --- 0.22503 0.22879 0.23123 0.23343 0.23973 Eigenvalues --- 0.24074 0.24685 0.24766 0.24905 0.24981 Eigenvalues --- 0.25157 0.25287 0.25920 0.26499 0.26960 Eigenvalues --- 0.27752 0.29300 0.30255 0.30759 0.31053 Eigenvalues --- 0.33308 0.33988 0.34264 0.34542 0.34623 Eigenvalues --- 0.34672 0.34771 0.34969 0.35372 0.35485 Eigenvalues --- 0.35492 0.35517 0.35552 0.35590 0.35615 Eigenvalues --- 0.35759 0.35996 0.36167 0.36391 0.37306 Eigenvalues --- 0.38713 0.39506 0.39688 0.42028 0.42553 Eigenvalues --- 0.43002 0.43952 0.45784 0.45917 0.46246 Eigenvalues --- 0.46661 0.46843 0.47115 0.47377 0.47707 Eigenvalues --- 0.48083 0.49505 0.50015 0.51334 0.52510 Eigenvalues --- 0.52854 0.53653 0.54203 0.56125 0.60070 Eigenvalues --- 0.64833 0.68373 1.30004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.96787218D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27296 0.72704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 -0.00000 0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R31 2.78590 0.00000 -0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 -0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 -0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 -0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 -0.00000 0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 -0.00000 0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 0.00000 1.78719 A8 1.95434 0.00000 -0.00000 0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 -0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 -0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 -0.00000 0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 0.00000 1.93817 A28 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92730 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90977 -0.00000 0.00000 -0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 0.00000 -0.00000 0.00000 1.92876 A36 1.89979 -0.00000 -0.00000 0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 -0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 -0.00000 0.00000 -0.00000 1.92598 A43 2.10937 0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 0.00000 2.11061 A49 2.09080 -0.00000 -0.00000 0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A51 2.10520 -0.00000 -0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 -0.00000 0.00000 2.08632 A55 2.10268 -0.00000 -0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09123 -0.00000 -0.00000 0.00000 -0.00000 2.09123 A59 2.10173 -0.00000 -0.00000 0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 0.00000 2.08654 A61 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 0.00000 -0.00000 0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 -0.00000 0.00000 -0.00000 2.10475 A64 2.08374 0.00000 -0.00000 0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 0.00000 2.09467 A66 2.10663 0.00000 -0.00000 0.00000 0.00000 2.10663 A67 2.12952 0.00000 0.00000 -0.00000 0.00000 2.12952 A68 2.04664 -0.00000 -0.00000 0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 -0.00000 0.00000 0.00000 2.06788 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D115 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 -0.00000 0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 3.13038 0.00000 -0.00000 0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 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 0.000024 0.000004 NO Predicted change in Energy=-3.817487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962945 7.948363 6.665664 2 9 0 -2.010534 10.803471 2.889452 3 9 0 2.351604 9.527660 -0.056459 4 8 0 1.107015 8.410750 4.443516 5 7 0 1.133736 11.171716 5.057064 6 7 0 2.183325 10.902741 5.859229 7 7 0 2.699717 12.558050 4.411443 8 7 0 -0.483228 7.355950 6.490840 9 7 0 3.712819 4.223695 12.038441 10 6 0 3.095117 11.758198 5.437190 11 6 0 1.460143 12.154702 4.198899 12 6 0 -0.086829 10.393308 5.138224 13 6 0 -0.044892 9.172982 4.183264 14 6 0 -1.330319 8.308383 4.366555 15 6 0 -1.303906 7.079794 3.447402 16 6 0 -1.463444 7.861279 5.799188 17 6 0 -2.194600 7.256463 8.036329 18 6 0 -0.876033 7.013193 7.769893 19 6 0 2.938063 4.697146 11.319806 20 6 0 0.107408 6.424088 8.696804 21 6 0 -0.143027 6.371311 10.074298 22 6 0 0.779575 5.802833 10.938213 23 6 0 1.975692 5.284849 10.427229 24 6 0 2.242305 5.339590 9.054875 25 6 0 1.310051 5.907161 8.199047 26 6 0 0.061697 9.664238 2.744580 27 6 0 1.175949 9.352374 1.966559 28 6 0 1.266833 9.841264 0.672430 29 6 0 0.287977 10.639846 0.103560 30 6 0 -0.828559 10.956982 0.870733 31 6 0 -0.919291 10.467339 2.162864 32 1 0 4.075978 11.811382 5.887861 33 1 0 0.771373 12.538911 3.458862 34 1 0 0.972250 7.973975 5.304241 35 1 0 -2.195422 8.928836 4.119147 36 1 0 -2.751077 7.052204 8.938974 37 1 0 -1.057101 6.791728 10.479515 38 1 0 0.584334 5.765117 12.003829 39 1 0 3.171206 4.936823 8.667212 40 1 0 1.505645 5.947009 7.133781 41 1 0 1.965959 8.735315 2.374567 42 1 0 0.401522 11.001116 -0.911386 43 1 0 -1.627584 11.577873 0.483150 44 1 0 -0.935389 11.038202 4.904205 45 1 0 -0.170934 10.053463 6.171985 46 1 0 -0.416169 6.479056 3.655997 47 1 0 -2.191941 6.465883 3.611668 48 1 0 -1.283431 7.386397 2.399222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828923 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660078 4.226031 4.800652 0.000000 5 N 5.455309 3.836741 5.507653 2.828443 0.000000 6 N 5.988555 5.139833 6.075732 3.061487 1.348130 7 N 7.641759 5.251807 5.409861 4.442727 2.188846 8 N 2.555487 5.214216 7.457862 2.798752 4.385243 9 N 9.343753 12.639392 13.276730 9.055636 10.181665 10 C 7.261137 5.785339 5.975641 4.018127 2.082180 11 C 6.583458 3.947920 5.079776 3.768516 1.345083 12 C 4.072207 2.987616 5.803450 2.416282 1.449926 13 C 4.022069 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723444 3.830979 5.624219 2.928520 5.027618 16 C 1.734032 4.174010 7.184707 2.957537 4.272597 17 C 1.716917 6.253438 9.556125 5.014115 5.939954 18 C 2.539502 6.282675 8.831306 4.117090 5.356485 19 C 8.188611 11.525913 12.373245 8.026641 9.186816 20 C 3.984471 7.575619 9.554485 4.799636 6.069681 21 C 4.696576 8.646018 10.900365 6.117813 7.060216 22 C 6.071609 9.877936 11.714453 7.006393 7.971088 23 C 6.755281 10.156932 11.315939 6.806665 8.012664 24 C 6.293541 9.271088 10.028374 5.655576 7.157173 25 C 4.977576 7.949335 9.074482 4.518097 6.133408 26 C 5.240953 2.369173 3.620518 2.355908 2.961307 27 C 6.417420 3.620924 2.346378 2.650797 3.586504 28 C 7.575813 4.072120 1.344007 4.036458 4.583976 29 C 7.802165 3.615401 2.349706 4.947212 5.053256 30 C 6.869397 2.344325 3.607781 4.795260 4.628399 31 C 5.549502 1.353413 4.062899 3.679245 3.617660 32 H 8.066867 6.859444 6.597256 4.739744 3.123489 33 H 6.730664 3.327911 4.891037 4.257218 2.134192 34 H 4.164119 4.768044 5.749231 0.974567 3.211343 35 H 2.834638 2.249575 6.202396 3.358529 4.122316 36 H 2.452739 7.156613 10.634051 6.077801 6.865229 37 H 4.417636 8.637834 11.406636 6.613465 7.306644 38 H 6.770950 10.732670 12.756587 8.026887 8.819904 39 H 7.120630 9.728848 9.891914 5.845397 7.487212 40 H 4.918624 7.345956 8.076897 3.669667 5.634593 41 H 6.582318 4.511638 2.585811 2.263554 3.718123 42 H 8.834626 4.505934 2.589361 5.990215 6.015616 43 H 7.292463 2.556686 4.508712 5.761354 5.358222 44 H 4.093999 2.295705 6.139563 3.359635 2.079055 45 H 3.531359 3.836882 6.740413 2.705414 2.048341 46 H 4.207497 4.672275 5.544085 2.582967 5.136755 47 H 3.481248 4.401042 6.593439 3.918877 5.940889 48 H 4.619427 3.527804 4.881481 3.307971 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482094 6.443359 0.000000 9 N 9.226683 11.342793 7.628481 0.000000 10 C 1.319579 1.359508 5.770141 10.036275 0.000000 11 C 2.201611 1.320761 5.661952 11.376899 2.088952 12 C 2.435769 3.602661 3.348469 10.005721 3.475211 13 C 3.281140 4.363901 2.969621 10.015970 4.256211 14 C 4.615676 5.856866 2.477352 10.048669 5.712440 15 C 5.708994 6.853442 3.164220 10.350401 6.722955 16 C 4.749002 6.427862 1.301753 8.885606 6.008120 17 C 6.099291 8.074712 2.308079 7.753205 7.416351 18 C 5.304611 7.403419 1.381215 6.859983 6.612610 19 C 8.300418 10.467860 6.487942 1.157947 9.191751 20 C 5.693821 7.918957 2.466475 5.385839 6.928508 21 C 6.611549 8.855782 3.731813 4.830907 7.810692 22 C 7.333189 9.587421 4.877086 3.508290 8.431451 23 C 7.243650 9.466433 5.082412 2.596086 8.249719 24 C 6.415940 8.595165 4.250708 3.508462 7.417107 25 C 5.585086 7.778911 2.869288 4.832008 6.711852 26 C 3.966892 4.255788 4.433914 11.371282 4.564696 27 C 4.309446 4.309952 5.216100 11.583690 4.638585 28 C 5.373041 4.838833 6.564555 12.912248 5.451623 29 C 6.065408 5.296589 7.223300 13.976334 6.130118 30 C 5.827476 5.248693 6.683732 13.808656 6.073690 31 C 4.845505 4.745988 5.348109 12.568475 5.338821 32 H 2.099663 2.152073 6.403188 9.774176 1.080750 33 H 3.229925 2.150880 6.134329 12.304637 3.150092 34 H 3.217512 4.979455 1.976964 8.180757 4.341035 35 H 5.108582 6.100739 3.321220 10.943532 6.142665 36 H 6.975657 8.973519 3.350934 7.706433 8.281718 37 H 6.981965 9.175274 4.069055 5.637125 8.205595 38 H 8.167501 10.404956 5.836394 3.487778 9.238063 39 H 6.667297 8.741680 4.893226 3.488135 7.547847 40 H 5.161687 7.248641 2.520735 5.647754 6.258975 41 H 4.109483 4.393241 4.984462 10.807252 4.448873 42 H 7.001837 6.003187 8.298370 14.986532 6.937798 43 H 6.624278 5.926025 7.431455 14.701313 6.846820 44 H 3.264475 3.970737 4.034952 10.905993 4.128855 45 H 2.522226 4.196797 2.734186 9.137015 3.756745 46 H 5.583958 6.872671 2.968126 9.612522 6.585675 47 H 6.624213 7.853819 3.464325 10.531102 7.700268 48 H 6.029488 6.830849 4.169243 11.308393 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550130 0.000000 14 C 4.754887 2.547283 1.559952 0.000000 15 C 5.827470 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956875 2.518743 1.506672 2.483359 17 C 7.216354 4.762511 4.810448 3.914174 4.677906 18 C 6.681678 4.355881 4.268418 3.669687 4.344127 19 C 10.416655 8.933543 8.936519 8.922321 9.254516 20 C 7.409519 5.334410 5.286933 4.936464 5.475215 21 C 8.398695 6.367452 6.524054 6.143309 6.765009 22 C 9.285890 7.447347 7.593878 7.342759 7.879325 23 C 9.287237 7.637010 7.628069 7.536792 7.918054 24 C 8.404643 6.804784 6.607478 6.599827 6.859131 25 C 7.419938 5.607622 5.350512 5.236928 5.548511 26 C 3.205168 2.506618 1.523976 2.531176 3.006357 27 C 3.594044 3.568980 2.537009 3.623711 3.675214 28 C 4.222008 4.698986 3.806990 4.768803 4.683469 29 C 4.521124 5.054612 4.348157 5.121301 5.137055 30 C 4.213001 4.367994 3.843130 4.414477 4.679505 31 C 3.557294 3.090508 2.553811 3.112280 3.643271 32 H 3.132580 4.461150 5.181542 6.619171 7.568813 33 H 1.081515 2.856638 3.538435 4.810237 5.840280 34 H 4.351815 2.646201 1.931006 2.508566 3.070553 35 H 4.876035 2.762129 2.165293 1.092967 2.159861 36 H 8.138683 5.718994 5.868383 4.950106 5.679122 37 H 8.633895 6.514767 6.807181 6.304218 7.042337 38 H 10.124760 8.307054 8.553988 8.274180 8.860376 39 H 8.659753 7.269235 6.956588 7.080027 7.201761 40 H 6.866663 5.127163 4.638601 4.612626 4.771391 41 H 3.908484 3.821084 2.739792 3.875014 3.818867 42 H 5.344759 6.099647 5.431096 6.173066 6.106085 43 H 4.865551 5.044486 4.688204 5.085152 5.396691 44 H 2.735434 1.091195 2.189015 2.810151 4.234038 45 H 3.311900 1.091435 2.178565 2.765692 4.189235 46 H 6.002353 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239753 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774157 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155740 3.758945 2.487256 3.722055 1.400473 26 C 3.861003 6.236254 5.758572 10.318914 6.777140 27 C 4.886595 7.252280 6.584914 10.595255 7.417064 28 C 6.136644 8.537548 7.934976 11.942427 8.798405 29 C 6.574807 8.974369 8.560385 12.966989 9.573352 30 C 5.854582 8.179589 7.946957 12.749749 9.092335 31 C 4.506718 6.814230 6.585725 11.490165 7.752055 32 H 6.804144 8.042596 7.147522 9.022928 7.256904 33 H 5.687862 7.593053 7.199478 11.312924 8.078858 34 H 2.488027 4.243592 3.227800 7.126644 3.828784 35 H 2.120851 4.259243 4.328790 9.803538 5.703660 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818144 2.734783 2.724680 4.588539 2.160855 38 H 6.861841 5.068298 4.649363 2.673666 3.405600 39 H 6.185303 5.879678 4.636446 2.673585 3.405832 40 H 3.776382 4.027540 2.685848 4.597476 2.150748 41 H 4.924711 7.180028 6.336574 9.862509 6.983313 42 H 7.639926 10.041109 9.638479 13.992002 10.646736 43 H 6.488473 8.720471 8.631208 13.624340 9.850676 44 H 3.342555 5.069257 4.941294 9.816953 6.063108 45 H 2.572009 3.923546 3.506240 8.053325 4.429960 46 H 2.756918 4.791085 4.173837 8.553364 5.068224 47 H 2.695011 4.494736 4.395680 9.426599 5.580982 48 H 3.437687 5.711750 5.399015 10.228876 6.520737 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038038 9.086331 9.047957 7.954713 6.739824 27 C 8.738528 9.656445 9.421640 8.214851 7.122597 28 C 10.120445 11.042311 10.789787 9.564622 8.492879 29 C 10.854574 11.875523 11.751703 10.584807 9.432913 30 C 10.305530 11.423900 11.461393 10.390644 9.153061 31 C 8.942641 10.082188 10.175405 9.153651 7.886742 32 H 8.057334 8.513224 8.222695 7.434812 6.917497 33 H 9.090622 10.065560 10.130644 9.236299 8.169433 34 H 5.154205 6.040912 5.872249 4.756079 3.572917 35 H 6.798315 8.069830 8.394566 7.545695 6.169639 36 H 2.924808 4.245396 5.261253 5.280183 4.283850 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325995 9.129238 8.760775 7.498922 6.507937 42 H 11.933854 12.945194 12.795230 11.608949 10.477299 43 H 11.013734 12.184164 12.307334 11.285685 10.016074 44 H 7.009820 8.170645 8.489951 7.733045 6.498120 45 H 5.365358 6.456644 6.742016 6.029542 4.847073 46 H 6.425014 7.410651 7.279884 6.124847 4.893486 47 H 6.780309 7.933965 8.075635 7.110526 5.798290 48 H 7.825453 8.926255 8.915564 7.804995 6.523209 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532169 5.462005 6.242867 7.012816 7.067960 33 H 3.045912 3.541845 3.909857 3.885637 3.429387 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969867 5.021928 4.066187 36 H 7.287313 8.326277 9.605113 10.008574 9.167326 37 H 8.326598 9.165907 10.529922 11.147990 10.475221 38 H 10.060317 10.675449 12.061566 12.863406 12.365175 39 H 8.191157 8.269032 9.570617 10.685205 10.631346 40 H 5.930250 6.197209 7.547934 8.539873 8.353090 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991181 4.918369 4.970060 4.035703 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347301 3.693913 4.799855 5.516140 5.289573 47 H 4.007519 4.730846 5.656451 5.989890 5.435210 48 H 2.667809 3.178178 3.938531 4.280691 3.910533 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971425 4.165303 0.000000 34 H 4.434302 4.969853 4.927921 0.000000 35 H 2.796881 7.125158 4.719162 3.514306 0.000000 36 H 7.806039 8.863845 8.517231 5.284327 5.202042 37 H 9.093723 8.522248 9.255431 5.683259 6.805681 38 H 11.009831 9.281916 10.905766 7.064985 8.938925 39 H 9.467065 7.470138 9.522491 5.036792 8.088371 40 H 7.143089 6.523021 7.582701 2.782144 5.628251 41 H 3.371854 5.124217 4.131594 3.185919 4.516425 42 H 3.388285 7.770967 4.647652 6.937097 6.028657 43 H 2.134573 7.861047 3.941251 6.556686 4.534348 44 H 2.800195 5.165190 2.693358 3.631611 2.579423 45 H 4.099315 4.605135 3.798214 2.526681 3.094751 46 H 4.288237 7.320813 6.178265 2.622822 3.062951 47 H 4.441883 8.546475 6.759160 3.892461 2.514694 48 H 3.111377 7.776527 5.647429 3.724578 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304489 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294610 4.960210 4.302439 0.000000 40 H 4.753931 4.298273 4.959765 2.479108 0.000000 41 H 8.256799 8.866036 10.171216 7.448391 5.535039 42 H 11.070789 12.231073 13.937427 11.670318 9.564925 43 H 9.656339 11.097746 13.092241 11.580621 9.260381 44 H 5.955188 7.009383 8.973274 8.261426 6.070412 45 H 4.829174 5.475311 7.278101 6.601216 4.538605 46 H 5.804321 6.860682 8.437832 6.352953 4.008918 47 H 5.388561 6.968598 8.867194 7.527276 5.132900 48 H 6.710740 8.105307 9.917942 8.070433 5.680390 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507339 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522400 6.479091 6.126370 4.755357 4.377981 47 H 4.895802 6.910311 6.019848 4.914842 4.848755 48 H 3.518341 5.183182 4.621498 4.442044 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722452 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8863767503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000026 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2366 2261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2350 1317. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000027 -0.000002926 -0.000001200 2 9 -0.000000959 -0.000001312 -0.000000272 3 9 0.000000974 0.000002815 0.000000888 4 8 0.000000436 0.000000852 0.000000211 5 7 -0.000002004 0.000000644 0.000000906 6 7 -0.000002058 0.000001443 0.000001044 7 7 -0.000002814 0.000002106 0.000001685 8 7 0.000000620 -0.000000825 -0.000000499 9 7 0.000001265 0.000001310 0.000000138 10 6 -0.000002565 0.000002204 0.000001586 11 6 -0.000002520 0.000001180 0.000001212 12 6 -0.000001325 -0.000000223 0.000000256 13 6 -0.000000125 -0.000000051 0.000000024 14 6 0.000000525 -0.000001077 -0.000000582 15 6 0.000001806 -0.000000870 -0.000000836 16 6 0.000000454 -0.000001565 -0.000000685 17 6 0.000000160 -0.000002614 -0.000001130 18 6 0.000000466 -0.000001456 -0.000000772 19 6 0.000001232 0.000000731 0.000000101 20 6 0.000000615 -0.000000891 -0.000000511 21 6 0.000000201 -0.000001403 -0.000000651 22 6 0.000000344 -0.000000826 -0.000000455 23 6 0.000000956 0.000000248 -0.000000222 24 6 0.000001380 0.000000762 -0.000000095 25 6 0.000001200 0.000000194 -0.000000244 26 6 -0.000000034 0.000000374 0.000000180 27 6 0.000000521 0.000001410 0.000000433 28 6 0.000000529 0.000001787 0.000000570 29 6 0.000000056 0.000001134 0.000000453 30 6 -0.000000438 0.000000068 0.000000161 31 6 -0.000000554 -0.000000227 -0.000000002 32 1 -0.000002765 0.000002898 0.000001930 33 1 -0.000002594 0.000000809 0.000000991 34 1 0.000000483 0.000000530 0.000000120 35 1 0.000000110 -0.000001717 -0.000000742 36 1 0.000000035 -0.000003229 -0.000001335 37 1 -0.000000255 -0.000002227 -0.000000834 38 1 0.000000067 -0.000001241 -0.000000503 39 1 0.000001830 0.000001586 0.000000152 40 1 0.000001519 0.000000581 -0.000000180 41 1 0.000000838 0.000001968 0.000000578 42 1 0.000000100 0.000001444 0.000000565 43 1 -0.000000806 -0.000000482 0.000000030 44 1 -0.000001850 -0.000000888 0.000000103 45 1 -0.000001466 -0.000000578 0.000000178 46 1 0.000002228 -0.000000209 -0.000000688 47 1 0.000002245 -0.000001621 -0.000001273 48 1 0.000001908 -0.000000620 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000039 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 77 DE= -3.46D-11 DEPred=-3.82D-11 R= 9.05D-01 Trust test= 9.05D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00266 0.00340 0.00403 0.00689 Eigenvalues --- 0.00731 0.00951 0.01081 0.01336 0.01640 Eigenvalues --- 0.01743 0.01814 0.01936 0.02076 0.02102 Eigenvalues --- 0.02149 0.02150 0.02161 0.02195 0.02202 Eigenvalues --- 0.02210 0.02213 0.02220 0.02234 0.02240 Eigenvalues --- 0.02254 0.02258 0.02274 0.02301 0.02394 Eigenvalues --- 0.02493 0.02787 0.02903 0.03661 0.04496 Eigenvalues --- 0.04859 0.04991 0.05143 0.05461 0.05563 Eigenvalues --- 0.05664 0.05971 0.06731 0.07045 0.07562 Eigenvalues --- 0.07685 0.08494 0.08632 0.09432 0.12601 Eigenvalues --- 0.13938 0.15225 0.15606 0.15883 0.15977 Eigenvalues --- 0.15983 0.15990 0.15999 0.16001 0.16002 Eigenvalues --- 0.16011 0.16031 0.16163 0.17470 0.18085 Eigenvalues --- 0.19196 0.19889 0.20248 0.21888 0.22026 Eigenvalues --- 0.22477 0.22882 0.23149 0.23365 0.23935 Eigenvalues --- 0.24129 0.24663 0.24772 0.24916 0.24976 Eigenvalues --- 0.25120 0.25258 0.25919 0.26467 0.27121 Eigenvalues --- 0.27877 0.29285 0.30293 0.30782 0.31068 Eigenvalues --- 0.33288 0.33892 0.34280 0.34525 0.34626 Eigenvalues --- 0.34673 0.34766 0.34970 0.35376 0.35489 Eigenvalues --- 0.35498 0.35531 0.35549 0.35577 0.35607 Eigenvalues --- 0.35762 0.35988 0.36165 0.36414 0.37708 Eigenvalues --- 0.38364 0.39535 0.39680 0.42027 0.42530 Eigenvalues --- 0.42804 0.43807 0.45757 0.45947 0.46237 Eigenvalues --- 0.46727 0.46934 0.47147 0.47449 0.47584 Eigenvalues --- 0.48089 0.49537 0.50189 0.51363 0.52615 Eigenvalues --- 0.53015 0.53651 0.54127 0.56179 0.60067 Eigenvalues --- 0.64586 0.67791 1.29762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.91005160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69630 0.30370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 0.00000 2.92932 R19 2.06206 0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 0.00000 -0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 -0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 -0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 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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 0.000009 0.000004 NO Predicted change in Energy=-6.690879D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962950 7.948352 6.665661 2 9 0 -2.010533 10.803475 2.889455 3 9 0 2.351600 9.527657 -0.056461 4 8 0 1.107013 8.410746 4.443514 5 7 0 1.133741 11.171711 5.057065 6 7 0 2.183329 10.902733 5.859230 7 7 0 2.699727 12.558040 4.411445 8 7 0 -0.483229 7.355953 6.490840 9 7 0 3.712825 4.223711 12.038444 10 6 0 3.095124 11.758187 5.437192 11 6 0 1.460151 12.154696 4.198901 12 6 0 -0.086827 10.393306 5.138225 13 6 0 -0.044893 9.172981 4.183263 14 6 0 -1.330322 8.308385 4.366555 15 6 0 -1.303914 7.079797 3.447400 16 6 0 -1.463446 7.861278 5.799188 17 6 0 -2.194604 7.256453 8.036326 18 6 0 -0.876035 7.013191 7.769892 19 6 0 2.938067 4.697159 11.319808 20 6 0 0.107407 6.424089 8.696804 21 6 0 -0.143032 6.371303 10.074296 22 6 0 0.779571 5.802828 10.938211 23 6 0 1.975694 5.284857 10.427230 24 6 0 2.242312 5.339608 9.054878 25 6 0 1.310057 5.907175 8.199049 26 6 0 0.061696 9.664238 2.744580 27 6 0 1.175947 9.352372 1.966558 28 6 0 1.266830 9.841263 0.672429 29 6 0 0.287976 10.639847 0.103561 30 6 0 -0.828559 10.956986 0.870735 31 6 0 -0.919291 10.467341 2.162865 32 1 0 4.075985 11.811368 5.887864 33 1 0 0.771383 12.538907 3.458864 34 1 0 0.972248 7.973973 5.304240 35 1 0 -2.195423 8.928840 4.119149 36 1 0 -2.751081 7.052189 8.938969 37 1 0 -1.057111 6.791709 10.479512 38 1 0 0.584326 5.765105 12.003827 39 1 0 3.171218 4.936851 8.667216 40 1 0 1.505656 5.947030 7.133784 41 1 0 1.965956 8.735311 2.374565 42 1 0 0.401521 11.001118 -0.911385 43 1 0 -1.627583 11.577878 0.483152 44 1 0 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6.253442 9.556126 5.014117 5.939960 18 C 2.539502 6.282675 8.831306 4.117090 5.356484 19 C 8.188611 11.525910 12.373243 8.026638 9.186804 20 C 3.984472 7.575618 9.554484 4.799635 6.069676 21 C 4.696575 8.646020 10.900367 6.117815 7.060218 22 C 6.071608 9.877937 11.714454 7.006394 7.971087 23 C 6.755281 10.156929 11.315937 6.806663 8.012653 24 C 6.293541 9.271083 10.028369 5.655570 7.157155 25 C 4.977577 7.949331 9.074478 4.518091 6.133391 26 C 5.240956 2.369173 3.620518 2.355908 2.961307 27 C 6.417422 3.620924 2.346378 2.650796 3.586504 28 C 7.575815 4.072120 1.344007 4.036458 4.583976 29 C 7.802168 3.615401 2.349706 4.947212 5.053257 30 C 6.869400 2.344325 3.607781 4.795260 4.628400 31 C 5.549506 1.353413 4.062899 3.679246 3.617661 32 H 8.066874 6.859446 6.597259 4.739743 3.123490 33 H 6.730675 3.327913 4.891035 4.257217 2.134192 34 H 4.164121 4.768044 5.749231 0.974567 3.211340 35 H 2.834638 2.249575 6.202397 3.358529 4.122316 36 H 2.452739 7.156618 10.634052 6.077803 6.865237 37 H 4.417636 8.637838 11.406640 6.613470 7.306653 38 H 6.770949 10.732672 12.756590 8.026890 8.819906 39 H 7.120631 9.728841 9.891906 5.845387 7.487188 40 H 4.918625 7.345949 8.076888 3.669655 5.634570 41 H 6.582319 4.511638 2.585811 2.263553 3.718123 42 H 8.834628 4.505934 2.589361 5.990215 6.015617 43 H 7.292467 2.556686 4.508712 5.761354 5.358223 44 H 4.094011 2.295705 6.139562 3.359635 2.079055 45 H 3.531368 3.836881 6.740414 2.705415 2.048341 46 H 4.207492 4.672273 5.544083 2.582967 5.136755 47 H 3.481238 4.401041 6.593439 3.918877 5.940890 48 H 4.619421 3.527801 4.881482 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482088 6.443354 0.000000 9 N 9.226666 11.342774 7.628481 0.000000 10 C 1.319579 1.359508 5.770134 10.036255 0.000000 11 C 2.201611 1.320761 5.661947 11.376885 2.088952 12 C 2.435770 3.602661 3.348465 10.005713 3.475211 13 C 3.281140 4.363901 2.969619 10.015967 4.256211 14 C 4.615676 5.856866 2.477353 10.048670 5.712440 15 C 5.708995 6.853442 3.164224 10.350408 6.722956 16 C 4.749002 6.427862 1.301753 8.885607 6.008120 17 C 6.099295 8.074718 2.308079 7.753205 7.416356 18 C 5.304609 7.403418 1.381215 6.859983 6.612608 19 C 8.300403 10.467843 6.487942 1.157946 9.191733 20 C 5.693814 7.918950 2.466475 5.385839 6.928500 21 C 6.611550 8.855783 3.731813 4.830907 7.810692 22 C 7.333186 9.587417 4.877087 3.508291 8.431447 23 C 7.243636 9.466419 5.082412 2.596087 8.249703 24 C 6.415918 8.595142 4.250707 3.508462 7.417081 25 C 5.585065 7.778890 2.869287 4.832008 6.711830 26 C 3.966893 4.255788 4.433913 11.371279 4.564697 27 C 4.309447 4.309952 5.216099 11.583687 4.638587 28 C 5.373043 4.838834 6.564554 12.912245 5.451625 29 C 6.065410 5.296591 7.223299 13.976331 6.130121 30 C 5.827478 5.248695 6.683732 13.808653 6.073692 31 C 4.845507 4.745990 5.348108 12.568472 5.338823 32 H 2.099663 2.152073 6.403182 9.774153 1.080750 33 H 3.229925 2.150880 6.134325 12.304624 3.150092 34 H 3.217509 4.979451 1.976963 8.180755 4.341031 35 H 5.108581 6.100740 3.321220 10.943531 6.142665 36 H 6.975663 8.973526 3.350934 7.706434 8.281725 37 H 6.981975 9.175284 4.069056 5.637125 8.205605 38 H 8.167502 10.404958 5.836394 3.487779 9.238064 39 H 6.667267 8.741648 4.893225 3.488135 7.547812 40 H 5.161658 7.248613 2.520735 5.647754 6.258944 41 H 4.109484 4.393240 4.984461 10.807250 4.448874 42 H 7.001839 6.003189 8.298370 14.986529 6.937801 43 H 6.624280 5.926028 7.431454 14.701310 6.846822 44 H 3.264475 3.970737 4.034950 10.905986 4.128856 45 H 2.522226 4.196797 2.734182 9.137007 3.756746 46 H 5.583959 6.872671 2.968131 9.612531 6.585675 47 H 6.624213 7.853819 3.464330 10.531111 7.700268 48 H 6.029489 6.830850 4.169246 11.308401 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550130 0.000000 14 C 4.754888 2.547283 1.559952 0.000000 15 C 5.827470 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956877 2.518743 1.506673 2.483359 17 C 7.216360 4.762517 4.810450 3.914174 4.677903 18 C 6.681678 4.355881 4.268418 3.669687 4.344129 19 C 10.416641 8.933536 8.936516 8.922322 9.254523 20 C 7.409514 5.334407 5.286932 4.936465 5.475219 21 C 8.398697 6.367455 6.524056 6.143310 6.765011 22 C 9.285888 7.447347 7.593879 7.342760 7.879329 23 C 9.287225 7.637004 7.628067 7.536793 7.918060 24 C 8.404625 6.804773 6.607472 6.599827 6.859139 25 C 7.419921 5.607611 5.350506 5.236928 5.548518 26 C 3.205169 2.506618 1.523976 2.531176 3.006357 27 C 3.594044 3.568979 2.537009 3.623711 3.675214 28 C 4.222008 4.698986 3.806990 4.768803 4.683468 29 C 4.521126 5.054612 4.348157 5.121301 5.137054 30 C 4.213003 4.367994 3.843130 4.414478 4.679503 31 C 3.557296 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181543 6.619171 7.568813 33 H 1.081515 2.856638 3.538435 4.810238 5.840280 34 H 4.351812 2.646200 1.931006 2.508567 3.070556 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138691 5.719001 5.868385 4.950106 5.679119 37 H 8.633905 6.514776 6.807186 6.304220 7.042337 38 H 10.124762 8.307057 8.553990 8.274181 8.860379 39 H 8.659727 7.269219 6.956579 7.080027 7.201771 40 H 6.866639 5.127146 4.638592 4.612626 4.771401 41 H 3.908483 3.821084 2.739792 3.875014 3.818867 42 H 5.344761 6.099647 5.431096 6.173066 6.106084 43 H 4.865553 5.044486 4.688204 5.085152 5.396689 44 H 2.735434 1.091195 2.189015 2.810152 4.234037 45 H 3.311900 1.091435 2.178565 2.765692 4.189235 46 H 6.002352 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861004 6.236256 5.758572 10.318911 6.777139 27 C 4.886595 7.252281 6.584914 10.595252 7.417063 28 C 6.136644 8.537549 7.934976 11.942425 8.798404 29 C 6.574807 8.974370 8.560385 12.966986 9.573351 30 C 5.854582 8.179591 7.946958 12.749747 9.092334 31 C 4.506719 6.814233 6.585725 11.490162 7.752055 32 H 6.804143 8.042601 7.147519 9.022907 7.256895 33 H 5.687864 7.593060 7.199479 11.312912 8.078854 34 H 2.488027 4.243593 3.227800 7.126642 3.828783 35 H 2.120851 4.259243 4.328790 9.803538 5.703659 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734782 2.724680 4.588539 2.160855 38 H 6.861841 5.068297 4.649363 2.673666 3.405600 39 H 6.185303 5.879679 4.636446 2.673585 3.405832 40 H 3.776382 4.027542 2.685848 4.597476 2.150748 41 H 4.924710 7.180029 6.336573 9.862507 6.983312 42 H 7.639927 10.041111 9.638479 13.992000 10.646736 43 H 6.488473 8.720474 8.631209 13.624337 9.850675 44 H 3.342558 5.069265 4.941296 9.816946 6.063107 45 H 2.572010 3.923553 3.506240 8.053318 4.429957 46 H 2.756918 4.791082 4.173840 8.553374 5.068229 47 H 2.695010 4.494731 4.395681 9.426607 5.580986 48 H 3.437686 5.711748 5.399017 10.228883 6.520741 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038039 9.086332 9.047954 7.954707 6.739819 27 C 8.738530 9.656446 9.421638 8.214846 7.122592 28 C 10.120447 11.042312 10.789785 9.564617 8.492875 29 C 10.854576 11.875524 11.751700 10.584802 9.432909 30 C 10.305531 11.423901 11.461391 10.390639 9.153057 31 C 8.942643 10.082188 10.175403 9.153645 7.886737 32 H 8.057334 8.513219 8.222676 7.434784 6.917472 33 H 9.090624 10.065559 10.130634 9.236283 8.169418 34 H 5.154207 6.040913 5.872247 4.756073 3.572911 35 H 6.798315 8.069830 8.394565 7.545694 6.169638 36 H 2.924807 4.245395 5.261254 5.280185 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325997 9.129239 8.760773 7.498916 6.507931 42 H 11.933856 12.945195 12.795228 11.608945 10.477294 43 H 11.013735 12.184164 12.307331 11.285680 10.016070 44 H 7.009823 8.170646 8.489946 7.733035 6.498111 45 H 5.365361 6.456644 6.742010 6.029530 4.847061 46 H 6.425018 7.410656 7.279892 6.124858 4.893496 47 H 6.780309 7.933968 8.075642 7.110537 5.798300 48 H 7.825455 8.926259 8.915570 7.805003 6.523217 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532170 5.462007 6.242869 7.012819 7.067963 33 H 3.045912 3.541844 3.909856 3.885637 3.429388 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066188 36 H 7.287315 8.326278 9.605114 10.008576 9.167329 37 H 8.326603 9.165911 10.529926 11.147995 10.475226 38 H 10.060320 10.675452 12.061569 12.863408 12.365177 39 H 8.191150 8.269024 9.570609 10.685197 10.631338 40 H 5.930241 6.197200 7.547926 8.539866 8.353083 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471155 5.688348 6.113937 5.417756 46 H 3.347299 3.693912 4.799852 5.516137 5.289570 47 H 4.007519 4.730846 5.656451 5.989890 5.435210 48 H 2.667809 3.178179 3.938531 4.280690 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374543 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434302 4.969849 4.927918 0.000000 35 H 2.796882 7.125158 4.719163 3.514307 0.000000 36 H 7.806043 8.863851 8.517240 5.284328 5.202042 37 H 9.093728 8.522258 9.255440 5.683264 6.805681 38 H 11.009833 9.281917 10.905768 7.064988 8.938924 39 H 9.467057 7.470099 9.522468 5.036784 8.088370 40 H 7.143082 6.522987 7.582680 2.782131 5.628250 41 H 3.371854 5.124218 4.131592 3.185920 4.516426 42 H 3.388285 7.770970 4.647652 6.937097 6.028659 43 H 2.134573 7.861050 3.941253 6.556686 4.534349 44 H 2.800194 5.165190 2.693358 3.631610 2.579423 45 H 4.099315 4.605135 3.798214 2.526680 3.094749 46 H 4.288235 7.320813 6.178264 2.622826 3.062951 47 H 4.441882 8.546475 6.759161 3.892464 2.514694 48 H 3.111375 7.776528 5.647429 3.724581 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304486 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294612 4.960210 4.302440 0.000000 40 H 4.753933 4.298273 4.959765 2.479108 0.000000 41 H 8.256799 8.866041 10.171220 7.448383 5.535029 42 H 11.070791 12.231077 13.937429 11.670310 9.564918 43 H 9.656342 11.097750 13.092243 11.580614 9.260374 44 H 5.955198 7.009392 8.973278 8.261412 6.070399 45 H 4.829182 5.475320 7.278104 6.601200 4.538588 46 H 5.804318 6.860683 8.437836 6.352966 4.008931 47 H 5.388555 6.968595 8.867195 7.527291 5.132914 48 H 6.710736 8.105307 9.917945 8.070443 5.680400 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522399 6.479089 6.126368 4.755357 4.377982 47 H 4.895803 6.910311 6.019847 4.914843 4.848755 48 H 3.518343 5.183181 4.621496 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864454248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000008 -0.000002873 -0.000001195 2 9 -0.000000994 -0.000001315 -0.000000258 3 9 0.000000979 0.000002823 0.000000895 4 8 0.000000398 0.000000864 0.000000222 5 7 -0.000001969 0.000000706 0.000000882 6 7 -0.000002047 0.000001389 0.000001062 7 7 -0.000002887 0.000002158 0.000001638 8 7 0.000000608 -0.000000944 -0.000000451 9 7 0.000001316 0.000001244 0.000000188 10 6 -0.000002594 0.000002175 0.000001655 11 6 -0.000002520 0.000001159 0.000001148 12 6 -0.000001346 -0.000000218 0.000000263 13 6 -0.000000054 -0.000000055 0.000000031 14 6 0.000000518 -0.000001102 -0.000000623 15 6 0.000001822 -0.000000872 -0.000000864 16 6 0.000000445 -0.000001509 -0.000000686 17 6 0.000000212 -0.000002584 -0.000001100 18 6 0.000000478 -0.000001444 -0.000000813 19 6 0.000001017 0.000000887 -0.000000104 20 6 0.000000605 -0.000000883 -0.000000534 21 6 0.000000221 -0.000001366 -0.000000633 22 6 0.000000484 -0.000000872 -0.000000458 23 6 0.000001016 0.000000199 -0.000000118 24 6 0.000001357 0.000000719 0.000000001 25 6 0.000001193 0.000000163 -0.000000252 26 6 -0.000000036 0.000000366 0.000000173 27 6 0.000000487 0.000001438 0.000000447 28 6 0.000000531 0.000001792 0.000000561 29 6 0.000000047 0.000001124 0.000000466 30 6 -0.000000444 0.000000069 0.000000140 31 6 -0.000000479 -0.000000272 -0.000000004 32 1 -0.000002759 0.000002901 0.000001940 33 1 -0.000002566 0.000000792 0.000001019 34 1 0.000000482 0.000000537 0.000000088 35 1 0.000000105 -0.000001725 -0.000000747 36 1 0.000000039 -0.000003223 -0.000001325 37 1 -0.000000254 -0.000002187 -0.000000832 38 1 0.000000071 -0.000001210 -0.000000529 39 1 0.000001801 0.000001560 0.000000141 40 1 0.000001502 0.000000563 -0.000000178 41 1 0.000000841 0.000001978 0.000000582 42 1 0.000000100 0.000001442 0.000000563 43 1 -0.000000815 -0.000000488 0.000000027 44 1 -0.000001840 -0.000000894 0.000000129 45 1 -0.000001462 -0.000000568 0.000000171 46 1 0.000002228 -0.000000206 -0.000000684 47 1 0.000002246 -0.000001616 -0.000001269 48 1 0.000001909 -0.000000620 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003223 RMS 0.000001225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000031 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 78 DE= 4.59D-11 DEPred=-6.69D-12 R=-6.86D+00 Trust test=-6.86D+00 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00119 0.00255 0.00278 0.00387 0.00632 Eigenvalues --- 0.00726 0.00858 0.01013 0.01309 0.01642 Eigenvalues --- 0.01754 0.01813 0.01934 0.02075 0.02102 Eigenvalues --- 0.02149 0.02154 0.02163 0.02196 0.02201 Eigenvalues --- 0.02210 0.02212 0.02221 0.02234 0.02239 Eigenvalues --- 0.02249 0.02258 0.02270 0.02298 0.02396 Eigenvalues --- 0.02493 0.02804 0.02890 0.03661 0.04517 Eigenvalues --- 0.04899 0.04933 0.05141 0.05435 0.05567 Eigenvalues --- 0.05662 0.05961 0.06751 0.07053 0.07338 Eigenvalues --- 0.07671 0.08520 0.08628 0.09414 0.12656 Eigenvalues --- 0.14492 0.15257 0.15565 0.15896 0.15976 Eigenvalues --- 0.15984 0.15988 0.15999 0.16001 0.16005 Eigenvalues --- 0.16011 0.16043 0.16169 0.17533 0.18130 Eigenvalues --- 0.19144 0.19780 0.20203 0.22006 0.22041 Eigenvalues --- 0.22525 0.22884 0.23156 0.23370 0.23977 Eigenvalues --- 0.24102 0.24672 0.24779 0.24915 0.24974 Eigenvalues --- 0.25129 0.25254 0.25922 0.26498 0.27060 Eigenvalues --- 0.27841 0.29270 0.30210 0.30779 0.30949 Eigenvalues --- 0.33301 0.33830 0.34266 0.34535 0.34601 Eigenvalues --- 0.34672 0.34775 0.34971 0.35373 0.35490 Eigenvalues --- 0.35496 0.35515 0.35553 0.35591 0.35595 Eigenvalues --- 0.35761 0.35994 0.36130 0.36337 0.37413 Eigenvalues --- 0.38752 0.39523 0.39656 0.42040 0.42548 Eigenvalues --- 0.42998 0.43875 0.45784 0.45953 0.46235 Eigenvalues --- 0.46702 0.46844 0.47084 0.47425 0.47640 Eigenvalues --- 0.48083 0.49484 0.50058 0.50737 0.52620 Eigenvalues --- 0.52874 0.53630 0.54143 0.56141 0.60071 Eigenvalues --- 0.64741 0.68162 1.29947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.33048020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59491 0.40509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 -0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 0.00000 -0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00019 D98 -3.13383 0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13783 -0.00000 -0.00000 -0.00000 -0.00000 3.13783 D100 0.00420 0.00000 -0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 -0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 -0.00000 -0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 -0.00000 0.00000 0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 -0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 -0.00000 0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.522372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962950 7.948349 6.665658 2 9 0 -2.010532 10.803475 2.889457 3 9 0 2.351601 9.527662 -0.056461 4 8 0 1.107014 8.410746 4.443513 5 7 0 1.133739 11.171711 5.057066 6 7 0 2.183330 10.902730 5.859227 7 7 0 2.699721 12.558045 4.411447 8 7 0 -0.483229 7.355950 6.490838 9 7 0 3.712824 4.223714 12.038447 10 6 0 3.095123 11.758187 5.437189 11 6 0 1.460145 12.154700 4.198906 12 6 0 -0.086827 10.393304 5.138226 13 6 0 -0.044892 9.172979 4.183263 14 6 0 -1.330320 8.308382 4.366553 15 6 0 -1.303910 7.079795 3.447397 16 6 0 -1.463446 7.861275 5.799186 17 6 0 -2.194604 7.256450 8.036324 18 6 0 -0.876035 7.013189 7.769890 19 6 0 2.938066 4.697161 11.319810 20 6 0 0.107407 6.424088 8.696803 21 6 0 -0.143027 6.371316 10.074297 22 6 0 0.779576 5.802842 10.938213 23 6 0 1.975693 5.284858 10.427231 24 6 0 2.242306 5.339595 9.054877 25 6 0 1.310051 5.907161 8.199048 26 6 0 0.061697 9.664239 2.744581 27 6 0 1.175948 9.352374 1.966558 28 6 0 1.266831 9.841266 0.672430 29 6 0 0.287976 10.639851 0.103562 30 6 0 -0.828558 10.956988 0.870737 31 6 0 -0.919291 10.467342 2.162866 32 1 0 4.075985 11.811368 5.887858 33 1 0 0.771374 12.538913 3.458872 34 1 0 0.972249 7.973971 5.304238 35 1 0 -2.195422 8.928838 4.119147 36 1 0 -2.751081 7.052186 8.938966 37 1 0 -1.057101 6.791732 10.479513 38 1 0 0.584336 5.765129 12.003830 39 1 0 3.171207 4.936828 8.667215 40 1 0 1.505645 5.947006 7.133781 41 1 0 1.965957 8.735312 2.374564 42 1 0 0.401521 11.001122 -0.911383 43 1 0 -1.627583 11.577881 0.483155 44 1 0 -0.935386 11.038200 4.904208 45 1 0 -0.170931 10.053457 6.171986 46 1 0 -0.416174 6.479056 3.655990 47 1 0 -2.191947 6.465886 3.611663 48 1 0 -1.283436 7.386401 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828927 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660080 4.226031 4.800652 0.000000 5 N 5.455317 3.836740 5.507653 2.828443 0.000000 6 N 5.988564 5.139832 6.075729 3.061485 1.348130 7 N 7.641767 5.251805 5.409862 4.442729 2.188846 8 N 2.555487 5.214215 7.457862 2.798751 4.385238 9 N 9.343753 12.639386 13.276731 9.055634 10.181651 10 C 7.261147 5.785337 5.975639 4.018126 2.082180 11 C 6.583466 3.947919 5.079780 3.768518 1.345083 12 C 4.072215 2.987615 5.803450 2.416282 1.449926 13 C 4.022072 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723439 3.830979 5.624218 2.928520 5.027618 16 C 1.734032 4.174011 7.184707 2.957538 4.272598 17 C 1.716917 6.253440 9.556126 5.014117 5.939959 18 C 2.539502 6.282674 8.831306 4.117091 5.356483 19 C 8.188611 11.525908 12.373246 8.026639 9.186803 20 C 3.984471 7.575617 9.554486 4.799635 6.069676 21 C 4.696576 8.646013 10.900364 6.117811 7.060208 22 C 6.071609 9.877931 11.714452 7.006391 7.971077 23 C 6.755281 10.156928 11.315939 6.806663 8.012652 24 C 6.293541 9.271086 10.028376 5.655576 7.157163 25 C 4.977576 7.949334 9.074484 4.518097 6.133401 26 C 5.240955 2.369173 3.620518 2.355908 2.961306 27 C 6.417422 3.620924 2.346378 2.650796 3.586504 28 C 7.575814 4.072120 1.344007 4.036458 4.583976 29 C 7.802167 3.615401 2.349706 4.947212 5.053256 30 C 6.869399 2.344325 3.607781 4.795260 4.628398 31 C 5.549505 1.353413 4.062899 3.679246 3.617659 32 H 8.066876 6.859442 6.597252 4.739742 3.123490 33 H 6.730671 3.327910 4.891045 4.257222 2.134192 34 H 4.164122 4.768044 5.749231 0.974567 3.211341 35 H 2.834638 2.249575 6.202395 3.358529 4.122316 36 H 2.452739 7.156616 10.634052 6.077803 6.865236 37 H 4.417636 8.637827 11.406634 6.613463 7.306635 38 H 6.770950 10.732663 12.756586 8.026884 8.819892 39 H 7.120630 9.728847 9.891917 5.845396 7.487203 40 H 4.918623 7.345957 8.076900 3.669668 5.634590 41 H 6.582319 4.511638 2.585811 2.263554 3.718123 42 H 8.834627 4.505935 2.589361 5.990215 6.015616 43 H 7.292465 2.556686 4.508712 5.761354 5.358221 44 H 4.094008 2.295704 6.139563 3.359635 2.079054 45 H 3.531368 3.836881 6.740414 2.705414 2.048341 46 H 4.207492 4.672275 5.544084 2.582967 5.136755 47 H 3.481239 4.401043 6.593438 3.918877 5.940890 48 H 4.619422 3.527804 4.881480 3.307971 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482089 6.443355 0.000000 9 N 9.226666 11.342777 7.628481 0.000000 10 C 1.319579 1.359508 5.770136 10.036257 0.000000 11 C 2.201611 1.320761 5.661948 11.376885 2.088952 12 C 2.435770 3.602661 3.348464 10.005710 3.475211 13 C 3.281138 4.363902 2.969619 10.015966 4.256210 14 C 4.615675 5.856866 2.477353 10.048670 5.712439 15 C 5.708993 6.853443 3.164224 10.350409 6.722954 16 C 4.749003 6.427863 1.301753 8.885606 6.008121 17 C 6.099297 8.074717 2.308079 7.753205 7.416357 18 C 5.304610 7.403418 1.381215 6.859983 6.612609 19 C 8.300403 10.467845 6.487942 1.157946 9.191735 20 C 5.693815 7.918952 2.466475 5.385839 6.928502 21 C 6.611541 8.855773 3.731812 4.830907 7.810683 22 C 7.333177 9.587408 4.877086 3.508290 8.431439 23 C 7.243636 9.466421 5.082412 2.596086 8.249705 24 C 6.415928 8.595155 4.250708 3.508462 7.417095 25 C 5.585077 7.778904 2.869289 4.832008 6.711844 26 C 3.966889 4.255788 4.433913 11.371279 4.564694 27 C 4.309443 4.309953 5.216099 11.583689 4.638583 28 C 5.373038 4.838834 6.564555 12.912247 5.451621 29 C 6.065406 5.296589 7.223299 13.976332 6.130116 30 C 5.827474 5.248692 6.683731 13.808652 6.073687 31 C 4.845503 4.745988 5.348107 12.568471 5.338819 32 H 2.099663 2.152073 6.403183 9.774156 1.080750 33 H 3.229925 2.150880 6.134326 12.304624 3.150092 34 H 3.217508 4.979454 1.976963 8.180755 4.341032 35 H 5.108581 6.100739 3.321220 10.943531 6.142664 36 H 6.975665 8.973526 3.350934 7.706432 8.281727 37 H 6.981958 9.175265 4.069053 5.637125 8.205588 38 H 8.167489 10.404943 5.836393 3.487778 9.238050 39 H 6.667285 8.741670 4.893227 3.488135 7.547834 40 H 5.161681 7.248638 2.520738 5.647754 6.258969 41 H 4.109480 4.393243 4.984462 10.807252 4.448872 42 H 7.001834 6.003187 8.298370 14.986530 6.937795 43 H 6.624276 5.926024 7.431454 14.701309 6.846818 44 H 3.264476 3.970736 4.034948 10.905981 4.128856 45 H 2.522228 4.196797 2.734180 9.137003 3.756746 46 H 5.583956 6.872672 2.968131 9.612532 6.585674 47 H 6.624212 7.853819 3.464330 10.531113 7.700267 48 H 6.029486 6.830850 4.169246 11.308401 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754888 2.547283 1.559952 0.000000 15 C 5.827471 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956876 2.518743 1.506673 2.483359 17 C 7.216358 4.762515 4.810449 3.914174 4.677904 18 C 6.681677 4.355879 4.268418 3.669687 4.344129 19 C 10.416642 8.933533 8.936515 8.922322 9.254523 20 C 7.409514 5.334404 5.286931 4.936465 5.475220 21 C 8.398686 6.367444 6.524051 6.143308 6.765013 22 C 9.285879 7.447338 7.593874 7.342759 7.879331 23 C 9.287226 7.637001 7.628066 7.536793 7.918061 24 C 8.404635 6.804777 6.607476 6.599828 6.859138 25 C 7.419933 5.607617 5.350511 5.236930 5.548517 26 C 3.205170 2.506618 1.523976 2.531176 3.006357 27 C 3.594048 3.568980 2.537009 3.623711 3.675214 28 C 4.222011 4.698986 3.806990 4.768802 4.683468 29 C 4.521126 5.054612 4.348157 5.121301 5.137055 30 C 4.213002 4.367994 3.843130 4.414477 4.679504 31 C 3.557294 3.090508 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181541 6.619170 7.568811 33 H 1.081515 2.856638 3.538438 4.810239 5.840283 34 H 4.351815 2.646199 1.931005 2.508567 3.070555 35 H 4.876035 2.762129 2.165293 1.092967 2.159861 36 H 8.138689 5.718999 5.868385 4.950106 5.679120 37 H 8.633885 6.514760 6.807177 6.304217 7.042339 38 H 10.124747 8.307044 8.553984 8.274179 8.860381 39 H 8.659746 7.269228 6.956587 7.080030 7.201769 40 H 6.866661 5.127160 4.638602 4.612629 4.771398 41 H 3.908488 3.821084 2.739792 3.875014 3.818866 42 H 5.344761 6.099647 5.431096 6.173065 6.106084 43 H 4.865551 5.044486 4.688204 5.085152 5.396690 44 H 2.735432 1.091195 2.189015 2.810151 4.234037 45 H 3.311900 1.091435 2.178565 2.765692 4.189235 46 H 6.002355 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024197 2.501918 3.721187 1.401069 22 C 5.973098 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195671 4.263911 1.438140 2.789753 24 C 5.539945 4.939428 3.765124 2.454939 2.421185 25 C 4.155741 3.758944 2.487256 3.722055 1.400473 26 C 3.861004 6.236255 5.758571 10.318911 6.777139 27 C 4.886595 7.252281 6.584914 10.595254 7.417064 28 C 6.136644 8.537549 7.934976 11.942427 8.798405 29 C 6.574807 8.974370 8.560385 12.966987 9.573351 30 C 5.854582 8.179590 7.946957 12.749746 9.092333 31 C 4.506718 6.814232 6.585724 11.490162 7.752054 32 H 6.804145 8.042603 7.147522 9.022910 7.256898 33 H 5.687863 7.593057 7.199477 11.312912 8.078852 34 H 2.488028 4.243593 3.227800 7.126642 3.828784 35 H 2.120851 4.259243 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734785 2.724680 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673665 3.405600 39 H 6.185304 5.879677 4.636446 2.673585 3.405832 40 H 3.776384 4.027539 2.685848 4.597476 2.150748 41 H 4.924711 7.180029 6.336574 9.862509 6.983314 42 H 7.639926 10.041110 9.638479 13.992001 10.646736 43 H 6.488473 8.720472 8.631208 13.624337 9.850674 44 H 3.342556 5.069261 4.941292 9.816942 6.063103 45 H 2.572010 3.923551 3.506237 8.053314 4.429954 46 H 2.756918 4.791083 4.173840 8.553374 5.068229 47 H 2.695011 4.494732 4.395682 9.426609 5.580988 48 H 3.437687 5.711749 5.399017 10.228883 6.520741 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038035 9.086328 9.047955 7.954712 6.739824 27 C 8.738527 9.656443 9.421639 8.214852 7.122598 28 C 10.120443 11.042309 10.789787 9.564623 8.492881 29 C 10.854571 11.875521 11.751701 10.584808 9.432914 30 C 10.305526 11.423896 11.461391 10.390643 9.153062 31 C 8.942637 10.082183 10.175402 9.153649 7.886742 32 H 8.057326 8.513212 8.222680 7.434799 6.917488 33 H 9.090613 10.065549 10.130633 9.236292 8.169429 34 H 5.154203 6.040911 5.872248 4.756078 3.572917 35 H 6.798313 8.069828 8.394565 7.545696 6.169640 36 H 2.924809 4.245396 5.261253 5.280182 4.283848 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325995 9.129237 8.760775 7.498923 6.507938 42 H 11.933852 12.945191 12.795229 11.608950 10.477300 43 H 11.013729 12.184159 12.307331 11.285684 10.016074 44 H 7.009812 8.170635 8.489942 7.733038 6.498116 45 H 5.365350 6.456633 6.742006 6.029533 4.847067 46 H 6.425020 7.410658 7.279893 6.124856 4.893494 47 H 6.780314 7.933972 8.075644 7.110535 5.798298 48 H 7.825457 8.926260 8.915571 7.805003 6.523216 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532166 5.462002 6.242863 7.012813 7.067957 33 H 3.045916 3.541852 3.909864 3.885642 3.429390 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969867 5.021927 4.066187 36 H 7.287315 8.326278 9.605114 10.008575 9.167328 37 H 8.326594 9.165904 10.529919 11.147986 10.475216 38 H 10.060313 10.675447 12.061564 12.863402 12.365170 39 H 8.191158 8.269033 9.570619 10.685206 10.631346 40 H 5.930252 6.197211 7.547937 8.539876 8.353092 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991181 4.918369 4.970060 4.035703 45 H 3.457270 4.471155 5.688348 6.113937 5.417756 46 H 3.347300 3.693913 4.799854 5.516139 5.289572 47 H 4.007518 4.730846 5.656450 5.989889 5.435210 48 H 2.667809 3.178178 3.938530 4.280690 3.910532 31 32 33 34 35 31 C 0.000000 32 H 6.374539 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969849 4.927923 0.000000 35 H 2.796881 7.125157 4.719162 3.514307 0.000000 36 H 7.806041 8.863854 8.517236 5.284328 5.202042 37 H 9.093718 8.522242 9.255420 5.683258 6.805677 38 H 11.009826 9.281903 10.905752 7.064983 8.938922 39 H 9.467064 7.470123 9.522485 5.036792 8.088373 40 H 7.143091 6.523014 7.582701 2.782145 5.628254 41 H 3.371854 5.124214 4.131601 3.185920 4.516425 42 H 3.388285 7.770963 4.647658 6.937097 6.028657 43 H 2.134573 7.861044 3.941252 6.556686 4.534348 44 H 2.800195 5.165190 2.693356 3.631610 2.579423 45 H 4.099315 4.605136 3.798213 2.526679 3.094750 46 H 4.288237 7.320811 6.178268 2.622825 3.062951 47 H 4.441883 8.546474 6.759163 3.892463 2.514694 48 H 3.111377 7.776524 5.647433 3.724580 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304493 0.000000 38 H 4.709024 2.464096 0.000000 39 H 6.294608 4.960210 4.302439 0.000000 40 H 4.753929 4.298273 4.959765 2.479108 0.000000 41 H 8.256800 8.866035 10.171215 7.448393 5.535042 42 H 11.070790 12.231069 13.937423 11.670320 9.564928 43 H 9.656340 11.097740 13.092235 11.580622 9.260383 44 H 5.955194 7.009374 8.973263 8.261420 6.070410 45 H 4.829180 5.475302 7.278089 6.601208 4.538601 46 H 5.804318 6.860686 8.437839 6.352963 4.008927 47 H 5.388556 6.968602 8.867202 7.527287 5.132907 48 H 6.710737 8.105308 9.917946 8.070442 5.680398 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507339 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522399 6.479090 6.126370 4.755357 4.377981 47 H 4.895802 6.910311 6.019848 4.914842 4.848755 48 H 3.518341 5.183182 4.621498 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864837942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000010 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1739 1637. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 2791 2672. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000047 -0.000002897 -0.000001196 2 9 -0.000000999 -0.000001306 -0.000000269 3 9 0.000000983 0.000002817 0.000000885 4 8 0.000000398 0.000000839 0.000000237 5 7 -0.000001985 0.000000730 0.000000847 6 7 -0.000002051 0.000001429 0.000001144 7 7 -0.000002904 0.000002122 0.000001620 8 7 0.000000561 -0.000000874 -0.000000509 9 7 0.000001283 0.000001273 0.000000149 10 6 -0.000002565 0.000002178 0.000001626 11 6 -0.000002486 0.000001168 0.000001135 12 6 -0.000001385 -0.000000254 0.000000293 13 6 -0.000000075 -0.000000022 0.000000018 14 6 0.000000523 -0.000001103 -0.000000600 15 6 0.000001812 -0.000000879 -0.000000852 16 6 0.000000459 -0.000001519 -0.000000733 17 6 0.000000195 -0.000002597 -0.000001086 18 6 0.000000475 -0.000001475 -0.000000735 19 6 0.000001217 0.000000762 0.000000093 20 6 0.000000622 -0.000000888 -0.000000558 21 6 0.000000210 -0.000001422 -0.000000641 22 6 0.000000299 -0.000000839 -0.000000440 23 6 0.000000960 0.000000237 -0.000000198 24 6 0.000001388 0.000000789 -0.000000124 25 6 0.000001178 0.000000229 -0.000000244 26 6 -0.000000011 0.000000374 0.000000161 27 6 0.000000469 0.000001433 0.000000460 28 6 0.000000515 0.000001791 0.000000576 29 6 0.000000061 0.000001130 0.000000450 30 6 -0.000000446 0.000000070 0.000000151 31 6 -0.000000465 -0.000000286 -0.000000000 32 1 -0.000002765 0.000002907 0.000001942 33 1 -0.000002544 0.000000775 0.000001020 34 1 0.000000506 0.000000550 0.000000088 35 1 0.000000108 -0.000001733 -0.000000730 36 1 0.000000033 -0.000003229 -0.000001332 37 1 -0.000000267 -0.000002244 -0.000000831 38 1 0.000000058 -0.000001263 -0.000000517 39 1 0.000001849 0.000001596 0.000000149 40 1 0.000001535 0.000000599 -0.000000168 41 1 0.000000836 0.000001978 0.000000580 42 1 0.000000097 0.000001442 0.000000564 43 1 -0.000000820 -0.000000482 0.000000024 44 1 -0.000001818 -0.000000899 0.000000129 45 1 -0.000001459 -0.000000556 0.000000161 46 1 0.000002218 -0.000000203 -0.000000694 47 1 0.000002246 -0.000001621 -0.000001274 48 1 0.000001909 -0.000000628 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000001228 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 0.000000052 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 79 DE= -3.87D-11 DEPred=-4.52D-12 R= 8.55D+00 Trust test= 8.55D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00147 0.00276 0.00373 0.00467 0.00642 Eigenvalues --- 0.00740 0.00960 0.01092 0.01359 0.01641 Eigenvalues --- 0.01751 0.01813 0.01934 0.02080 0.02102 Eigenvalues --- 0.02149 0.02154 0.02166 0.02197 0.02202 Eigenvalues --- 0.02210 0.02213 0.02219 0.02234 0.02244 Eigenvalues --- 0.02255 0.02258 0.02277 0.02307 0.02391 Eigenvalues --- 0.02493 0.02800 0.02904 0.03668 0.04498 Eigenvalues --- 0.04888 0.05034 0.05177 0.05458 0.05571 Eigenvalues --- 0.05664 0.05981 0.06742 0.07037 0.07692 Eigenvalues --- 0.07762 0.08492 0.08642 0.09437 0.12608 Eigenvalues --- 0.14194 0.15330 0.15598 0.15886 0.15977 Eigenvalues --- 0.15984 0.15991 0.15997 0.16001 0.16003 Eigenvalues --- 0.16010 0.16031 0.16174 0.17468 0.18111 Eigenvalues --- 0.19194 0.19985 0.20525 0.21920 0.22036 Eigenvalues --- 0.22466 0.22894 0.23200 0.23374 0.23937 Eigenvalues --- 0.24113 0.24652 0.24785 0.24902 0.24976 Eigenvalues --- 0.25116 0.25263 0.25914 0.26465 0.27123 Eigenvalues --- 0.27785 0.29294 0.30219 0.30811 0.31119 Eigenvalues --- 0.33305 0.33969 0.34309 0.34507 0.34642 Eigenvalues --- 0.34677 0.34770 0.34972 0.35378 0.35489 Eigenvalues --- 0.35500 0.35544 0.35552 0.35584 0.35625 Eigenvalues --- 0.35764 0.35989 0.36192 0.36489 0.37910 Eigenvalues --- 0.38340 0.39573 0.39760 0.42050 0.42532 Eigenvalues --- 0.42867 0.43870 0.45782 0.45989 0.46257 Eigenvalues --- 0.46722 0.46924 0.47086 0.47369 0.47636 Eigenvalues --- 0.48089 0.49536 0.50208 0.51889 0.52604 Eigenvalues --- 0.53197 0.53660 0.54071 0.56163 0.60051 Eigenvalues --- 0.64777 0.67895 1.29714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.40955453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46741980D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 -0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12093 -0.00000 0.00000 -0.00001 -0.00001 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23920 0.00000 0.00000 -0.00001 -0.00001 1.23919 D6 -0.88044 -0.00000 0.00000 -0.00001 -0.00001 -0.88045 D7 -2.97871 0.00000 0.00000 -0.00001 -0.00001 -2.97872 D8 0.00615 -0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 -0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 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0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.444400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962962 7.948325 6.665652 2 9 0 -2.010530 10.803487 2.889462 3 9 0 2.351586 9.527648 -0.056470 4 8 0 1.107005 8.410735 4.443506 5 7 0 1.133757 11.171696 5.057066 6 7 0 2.183340 10.902708 5.859235 7 7 0 2.699756 12.558011 4.411450 8 7 0 -0.483232 7.355961 6.490841 9 7 0 3.712838 4.223753 12.038454 10 6 0 3.095144 11.758154 5.437199 11 6 0 1.460177 12.154677 4.198903 12 6 0 -0.086819 10.393302 5.138225 13 6 0 -0.044896 9.172978 4.183261 14 6 0 -1.330330 8.308390 4.366556 15 6 0 -1.303935 7.079806 3.447395 16 6 0 -1.463452 7.861277 5.799187 17 6 0 -2.194614 7.256427 8.036317 18 6 0 -0.876040 7.013185 7.769889 19 6 0 2.938078 4.697192 11.319816 20 6 0 0.107406 6.424093 8.696803 21 6 0 -0.143052 6.371272 10.074291 22 6 0 0.779555 5.802807 10.938209 23 6 0 1.975701 5.284880 10.427235 24 6 0 2.242337 5.339666 9.054887 25 6 0 1.310078 5.907223 8.199056 26 6 0 0.061691 9.664238 2.744579 27 6 0 1.175938 9.352366 1.966552 28 6 0 1.266820 9.841259 0.672424 29 6 0 0.287969 10.639851 0.103561 30 6 0 -0.828561 10.956995 0.870739 31 6 0 -0.919293 10.467348 2.162869 32 1 0 4.076004 11.811327 5.887873 33 1 0 0.771415 12.538893 3.458863 34 1 0 0.972243 7.973968 5.304235 35 1 0 -2.195428 8.928853 4.119157 36 1 0 -2.751094 7.052151 8.938955 37 1 0 -1.057149 6.791643 10.479502 38 1 0 0.584295 5.765057 12.003820 39 1 0 3.171260 4.936944 8.667231 40 1 0 1.505691 5.947104 7.133795 41 1 0 1.965945 8.735299 2.374555 42 1 0 0.401513 11.001123 -0.911384 43 1 0 -1.627582 11.577893 0.483160 44 1 0 -0.935370 11.038208 4.904206 45 1 0 -0.170927 10.053456 6.171985 46 1 0 -0.416202 6.479059 3.655980 47 1 0 -2.191975 6.465903 3.611663 48 1 0 -1.283465 7.386416 2.399216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828942 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660085 4.226031 4.800652 0.000000 5 N 5.455343 3.836746 5.507654 2.828440 0.000000 6 N 5.988582 5.139838 6.075743 3.061489 1.348130 7 N 7.641794 5.251819 5.409864 4.442722 2.188846 8 N 2.555487 5.214212 7.457862 2.798747 4.385224 9 N 9.343754 12.639378 13.276728 9.055629 10.181618 10 C 7.261167 5.785348 5.975653 4.018126 2.082180 11 C 6.583496 3.947931 5.079772 3.768510 1.345083 12 C 4.072241 2.987616 5.803449 2.416283 1.449927 13 C 4.022082 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978252 5.882708 2.440696 3.840188 15 C 3.723422 3.830974 5.624218 2.928522 5.027618 16 C 1.734033 4.174013 7.184707 2.957537 4.272599 17 C 1.716917 6.253450 9.556127 5.014121 5.939976 18 C 2.539502 6.282676 8.831307 4.117091 5.356482 19 C 8.188612 11.525901 12.373243 8.026635 9.186773 20 C 3.984472 7.575615 9.554485 4.799634 6.069663 21 C 4.696574 8.646026 10.900378 6.117826 7.060230 22 C 6.071608 9.877940 11.714464 7.006403 7.971089 23 C 6.755282 10.156922 11.315937 6.806660 8.012626 24 C 6.293543 9.271067 10.028358 5.655553 7.157101 25 C 4.977579 7.949316 9.074466 4.518072 6.133340 26 C 5.240963 2.369173 3.620518 2.355908 2.961309 27 C 6.417427 3.620924 2.346378 2.650796 3.586505 28 C 7.575819 4.072120 1.344007 4.036458 4.583978 29 C 7.802173 3.615401 2.349706 4.947211 5.053260 30 C 6.869409 2.344325 3.607781 4.795260 4.628404 31 C 5.549515 1.353413 4.062899 3.679245 3.617665 32 H 8.066893 6.859453 6.597273 4.739744 3.123489 33 H 6.730705 3.327923 4.891023 4.257209 2.134192 34 H 4.164126 4.768043 5.749232 0.974567 3.211330 35 H 2.834640 2.249575 6.202399 3.358529 4.122316 36 H 2.452738 7.156628 10.634054 6.077808 6.865258 37 H 4.417634 8.637854 11.406660 6.613492 7.306691 38 H 6.770948 10.732680 12.756606 8.026905 8.819923 39 H 7.120633 9.728817 9.891885 5.845360 7.487112 40 H 4.918628 7.345926 8.076864 3.669616 5.634491 41 H 6.582321 4.511638 2.585811 2.263553 3.718122 42 H 8.834633 4.505934 2.589362 5.990215 6.015620 43 H 7.292476 2.556686 4.508712 5.761354 5.358228 44 H 4.094044 2.295704 6.139558 3.359636 2.079055 45 H 3.531394 3.836878 6.740415 2.705417 2.048341 46 H 4.207476 4.672270 5.544080 2.582969 5.136755 47 H 3.481213 4.401038 6.593439 3.918878 5.940889 48 H 4.619407 3.527795 4.881482 3.307975 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482070 6.443338 0.000000 9 N 9.226622 11.342723 7.628482 0.000000 10 C 1.319579 1.359508 5.770116 10.036201 0.000000 11 C 2.201611 1.320761 5.661934 11.376845 2.088952 12 C 2.435769 3.602661 3.348456 10.005693 3.475211 13 C 3.281142 4.363902 2.969615 10.015960 4.256213 14 C 4.615675 5.856867 2.477354 10.048673 5.712439 15 C 5.708996 6.853442 3.164235 10.350428 6.722957 16 C 4.749000 6.427863 1.301753 8.885607 6.008118 17 C 6.099306 8.074733 2.308079 7.753206 7.416367 18 C 5.304601 7.403413 1.381215 6.859984 6.612600 19 C 8.300361 10.467797 6.487943 1.157947 9.191683 20 C 5.693794 7.918932 2.466475 5.385840 6.928478 21 C 6.611559 8.855793 3.731816 4.830907 7.810700 22 C 7.333184 9.587415 4.877089 3.508290 8.431443 23 C 7.243599 9.466380 5.082413 2.596086 8.249660 24 C 6.415849 8.595071 4.250706 3.508462 7.417004 25 C 5.585000 7.778827 2.869285 4.832009 6.711760 26 C 3.966898 4.255793 4.433911 11.371274 4.564704 27 C 4.309454 4.309955 5.216097 11.583685 4.638594 28 C 5.373052 4.838839 6.564554 12.912243 5.451635 29 C 6.065419 5.296600 7.223298 13.976327 6.130133 30 C 5.827485 5.248706 6.683730 13.808646 6.073703 31 C 4.845512 4.745999 5.348105 12.568465 5.338831 32 H 2.099663 2.152073 6.403162 9.774089 1.080750 33 H 3.229925 2.150881 6.134315 12.304589 3.150092 34 H 3.217499 4.979439 1.976961 8.180751 4.341020 35 H 5.108580 6.100742 3.321219 10.943530 6.142665 36 H 6.975680 8.973548 3.350934 7.706435 8.281742 37 H 6.982013 9.175325 4.069060 5.637124 8.205644 38 H 8.167517 10.404974 5.836397 3.487778 9.238079 39 H 6.667171 8.741548 4.893223 3.488136 7.547703 40 H 5.161562 7.248520 2.520731 5.647754 6.258842 41 H 4.109490 4.393239 4.984461 10.807249 4.448879 42 H 7.001848 6.003199 8.298369 14.986525 6.937813 43 H 6.624287 5.926041 7.431452 14.701302 6.846834 44 H 3.264474 3.970737 4.034945 10.905967 4.128855 45 H 2.522225 4.196796 2.734170 9.136987 3.756744 46 H 5.583961 6.872669 2.968146 9.612557 6.585676 47 H 6.624213 7.853819 3.464343 10.531137 7.700268 48 H 6.029492 6.830852 4.169256 11.308421 6.893014 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827469 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956880 2.518745 1.506673 2.483358 17 C 7.216377 4.762534 4.810457 3.914174 4.677896 18 C 6.681676 4.355883 4.268420 3.669688 4.344133 19 C 10.416605 8.933517 8.936509 8.922324 9.254541 20 C 7.409500 5.334400 5.286930 4.936466 5.475229 21 C 8.398709 6.367468 6.524065 6.143313 6.765015 22 C 9.285889 7.447353 7.593885 7.342764 7.879337 23 C 9.287195 7.636988 7.628062 7.536795 7.918077 24 C 8.404567 6.804738 6.607455 6.599828 6.859162 25 C 7.419868 5.607577 5.350488 5.236928 5.548540 26 C 3.205169 2.506617 1.523976 2.531176 3.006355 27 C 3.594041 3.568979 2.537009 3.623711 3.675213 28 C 4.222007 4.698985 3.806990 4.768803 4.683467 29 C 4.521128 5.054611 4.348157 5.121301 5.137052 30 C 4.213009 4.367993 3.843130 4.414478 4.679500 31 C 3.557301 3.090508 2.553811 3.112280 3.643267 32 H 3.132580 4.461150 5.181545 6.619170 7.568815 33 H 1.081515 2.856638 3.538432 4.810239 5.840277 34 H 4.351801 2.646195 1.931005 2.508569 3.070565 35 H 4.876039 2.762127 2.165293 1.092967 2.159861 36 H 8.138714 5.719021 5.868393 4.950105 5.679109 37 H 8.633944 6.514809 6.807207 6.304226 7.042334 38 H 10.124779 8.307073 8.554002 8.274185 8.860384 39 H 8.659644 7.269169 6.956554 7.080026 7.201800 40 H 6.866559 5.127092 4.638559 4.612624 4.771432 41 H 3.908477 3.821084 2.739792 3.875015 3.818868 42 H 5.344764 6.099646 5.431096 6.173066 6.106081 43 H 4.865561 5.044485 4.688204 5.085152 5.396686 44 H 2.735435 1.091195 2.189015 2.810154 4.234038 45 H 3.311900 1.091434 2.178565 2.765690 4.189235 46 H 6.002350 4.198433 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758949 2.487256 3.722056 1.400473 26 C 3.861005 6.236261 5.758573 10.318906 6.777138 27 C 4.886595 7.252284 6.584915 10.595250 7.417063 28 C 6.136644 8.537552 7.934977 11.942423 8.798404 29 C 6.574808 8.974374 8.560386 12.966983 9.573350 30 C 5.854584 8.179597 7.946959 12.749741 9.092332 31 C 4.506720 6.814239 6.585726 11.490156 7.752053 32 H 6.804140 8.042610 7.147509 9.022848 7.256869 33 H 5.687868 7.593080 7.199479 11.312881 8.078843 34 H 2.488028 4.243597 3.227801 7.126638 3.828782 35 H 2.120851 4.259243 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209992 6.601591 2.936684 37 H 4.818148 2.734777 2.724680 4.588539 2.160855 38 H 6.861843 5.068294 4.649363 2.673666 3.405601 39 H 6.185302 5.879682 4.636447 2.673585 3.405832 40 H 3.776380 4.027546 2.685850 4.597476 2.150748 41 H 4.924710 7.180031 6.336575 9.862506 6.983313 42 H 7.639927 10.041114 9.638480 13.991996 10.646735 43 H 6.488475 8.720480 8.631210 13.624331 9.850673 44 H 3.342566 5.069288 4.941302 9.816930 6.063104 45 H 2.572012 3.923572 3.506242 8.053300 4.429950 46 H 2.756918 4.791075 4.173846 8.553398 5.068243 47 H 2.695009 4.494718 4.395685 9.426632 5.580999 48 H 3.437686 5.711741 5.399020 10.228902 6.520750 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038049 9.086338 9.047950 7.954692 6.739804 27 C 8.738541 9.656455 9.421636 8.214832 7.122578 28 C 10.120457 11.042321 10.789783 9.564605 8.492862 29 C 10.854585 11.875531 11.751698 10.584789 9.432896 30 C 10.305540 11.423906 11.461386 10.390625 9.153043 31 C 8.942651 10.082193 10.175397 9.153631 7.886723 32 H 8.057340 8.513212 8.222626 7.434697 6.917396 33 H 9.090638 10.065562 10.130608 9.236232 8.169372 34 H 5.154217 6.040921 5.872244 4.756057 3.572892 35 H 6.798316 8.069830 8.394564 7.545692 6.169635 36 H 2.924802 4.245392 5.261256 5.280189 4.283856 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326009 9.129249 8.760773 7.498904 6.507917 42 H 11.933865 12.945202 12.795225 11.608932 10.477282 43 H 11.013743 12.184169 12.307326 11.285666 10.016057 44 H 7.009839 8.170653 8.489932 7.733004 6.498082 45 H 5.365376 6.456650 6.741994 6.029494 4.847024 46 H 6.425026 7.410669 7.279915 6.124888 4.893524 47 H 6.780310 7.933974 8.075664 7.110571 5.798333 48 H 7.825461 8.926268 8.915587 7.805025 6.523236 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532178 5.462017 6.242883 7.012833 7.067975 33 H 3.045908 3.541834 3.909846 3.885632 3.429390 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743145 4.022335 4.969870 5.021931 4.066190 36 H 7.287321 8.326282 9.605118 10.008581 9.167336 37 H 8.326622 9.165931 10.529946 11.148014 10.475244 38 H 10.060332 10.675467 12.061584 12.863421 12.365188 39 H 8.191126 8.269001 9.570587 10.685175 10.631316 40 H 5.930214 6.197172 7.547901 8.539843 8.353060 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991177 4.918364 4.970055 4.035698 45 H 3.457269 4.471156 5.688348 6.113936 5.417755 46 H 3.347297 3.693909 4.799849 5.516133 5.289566 47 H 4.007517 4.730846 5.656450 5.989888 5.435207 48 H 2.667807 3.178179 3.938530 4.280687 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374553 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969838 4.927907 0.000000 35 H 2.796883 7.125158 4.719167 3.514307 0.000000 36 H 7.806050 8.863866 8.517266 5.284333 5.202041 37 H 9.093745 8.522297 9.255480 5.683283 6.805684 38 H 11.009844 9.281930 10.905786 7.065000 8.938926 39 H 9.467034 7.469976 9.522394 5.036759 8.088366 40 H 7.143057 6.522878 7.582610 2.782092 5.628246 41 H 3.371854 5.124227 4.131580 3.185921 4.516428 42 H 3.388285 7.770986 4.647648 6.937098 6.028661 43 H 2.134574 7.861063 3.941259 6.556686 4.534350 44 H 2.800191 5.165189 2.693360 3.631607 2.579424 45 H 4.099313 4.605133 3.798215 2.526677 3.094744 46 H 4.288232 7.320815 6.178258 2.622838 3.062951 47 H 4.441880 8.546476 6.759160 3.892472 2.514694 48 H 3.111371 7.776533 5.647425 3.724590 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304473 0.000000 38 H 4.709016 2.464095 0.000000 39 H 6.294618 4.960210 4.302439 0.000000 40 H 4.753941 4.298274 4.959764 2.479107 0.000000 41 H 8.256802 8.866062 10.171236 7.448360 5.535000 42 H 11.070795 12.231096 13.937443 11.670289 9.564896 43 H 9.656350 11.097767 13.092253 11.580592 9.260353 44 H 5.955225 7.009427 8.973295 8.261367 6.070353 45 H 4.829205 5.475356 7.278121 6.601149 4.538531 46 H 5.804308 6.860683 8.437846 6.353003 4.008971 47 H 5.388538 6.968582 8.867196 7.527335 5.132962 48 H 6.710727 8.105306 9.917951 8.070471 5.680426 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485548 5.967388 4.507335 0.000000 45 H 4.552387 7.169371 6.066999 1.778024 0.000000 46 H 3.522398 6.479084 6.126364 4.755359 4.377985 47 H 4.895803 6.910309 6.019844 4.914844 4.848755 48 H 3.518346 5.183178 4.621490 4.442041 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865970178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000008 -0.000012 0.000015 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2009 57. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000090 -0.000002904 -0.000001214 2 9 -0.000001050 -0.000001284 -0.000000252 3 9 0.000000919 0.000002832 0.000000925 4 8 0.000000396 0.000000926 0.000000250 5 7 -0.000002257 0.000000711 0.000000876 6 7 -0.000001944 0.000001410 0.000001158 7 7 -0.000002998 0.000002090 0.000001668 8 7 0.000000647 -0.000000918 -0.000000533 9 7 0.000001279 0.000001274 0.000000149 10 6 -0.000002499 0.000002209 0.000001567 11 6 -0.000002425 0.000001175 0.000001125 12 6 -0.000001196 -0.000000227 0.000000185 13 6 -0.000000091 -0.000000134 0.000000133 14 6 0.000000633 -0.000001015 -0.000000568 15 6 0.000001766 -0.000000927 -0.000000881 16 6 0.000000263 -0.000001465 -0.000000696 17 6 0.000000182 -0.000002585 -0.000001084 18 6 0.000000449 -0.000001455 -0.000000769 19 6 0.000001158 0.000000799 0.000000021 20 6 0.000000573 -0.000000884 -0.000000463 21 6 0.000000240 -0.000001389 -0.000000639 22 6 0.000000367 -0.000000815 -0.000000474 23 6 0.000000968 0.000000224 -0.000000103 24 6 0.000001299 0.000000781 -0.000000189 25 6 0.000001297 0.000000111 -0.000000243 26 6 0.000000023 0.000000346 0.000000113 27 6 0.000000457 0.000001410 0.000000501 28 6 0.000000583 0.000001799 0.000000468 29 6 0.000000052 0.000001126 0.000000481 30 6 -0.000000451 0.000000066 0.000000166 31 6 -0.000000439 -0.000000265 -0.000000090 32 1 -0.000002760 0.000002883 0.000001952 33 1 -0.000002543 0.000000820 0.000001058 34 1 0.000000488 0.000000531 0.000000054 35 1 0.000000106 -0.000001746 -0.000000741 36 1 0.000000054 -0.000003248 -0.000001322 37 1 -0.000000255 -0.000002180 -0.000000824 38 1 0.000000076 -0.000001215 -0.000000511 39 1 0.000001836 0.000001550 0.000000152 40 1 0.000001506 0.000000564 -0.000000183 41 1 0.000000830 0.000001982 0.000000599 42 1 0.000000115 0.000001440 0.000000565 43 1 -0.000000829 -0.000000483 0.000000041 44 1 -0.000001855 -0.000000904 0.000000150 45 1 -0.000001482 -0.000000576 0.000000178 46 1 0.000002234 -0.000000190 -0.000000689 47 1 0.000002268 -0.000001615 -0.000001271 48 1 0.000001921 -0.000000636 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003248 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000033 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 80 DE= 1.64D-11 DEPred=-2.44D-11 R=-6.70D-01 Trust test=-6.70D-01 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00270 0.00324 0.00388 0.00645 Eigenvalues --- 0.00725 0.00889 0.01027 0.01334 0.01643 Eigenvalues --- 0.01751 0.01812 0.01934 0.02078 0.02102 Eigenvalues --- 0.02149 0.02156 0.02168 0.02197 0.02202 Eigenvalues --- 0.02210 0.02213 0.02223 0.02234 0.02246 Eigenvalues --- 0.02253 0.02258 0.02270 0.02299 0.02398 Eigenvalues --- 0.02494 0.02799 0.02872 0.03665 0.04520 Eigenvalues --- 0.04865 0.04954 0.05150 0.05447 0.05564 Eigenvalues --- 0.05663 0.05963 0.06736 0.07029 0.07415 Eigenvalues --- 0.07708 0.08522 0.08647 0.09430 0.12668 Eigenvalues --- 0.14434 0.15352 0.15582 0.15885 0.15977 Eigenvalues --- 0.15985 0.15988 0.15999 0.16001 0.16004 Eigenvalues --- 0.16011 0.16043 0.16180 0.17559 0.18093 Eigenvalues --- 0.19168 0.19974 0.20339 0.21975 0.22022 Eigenvalues --- 0.22513 0.22882 0.23152 0.23367 0.24014 Eigenvalues --- 0.24114 0.24663 0.24782 0.24915 0.24975 Eigenvalues --- 0.25110 0.25244 0.25922 0.26566 0.27061 Eigenvalues --- 0.27890 0.29279 0.30278 0.30757 0.31098 Eigenvalues --- 0.33310 0.33701 0.34258 0.34526 0.34610 Eigenvalues --- 0.34672 0.34773 0.34975 0.35378 0.35491 Eigenvalues --- 0.35499 0.35532 0.35553 0.35581 0.35598 Eigenvalues --- 0.35764 0.35992 0.36139 0.36413 0.37594 Eigenvalues --- 0.38602 0.39576 0.39731 0.42043 0.42541 Eigenvalues --- 0.42997 0.43860 0.45785 0.45955 0.46235 Eigenvalues --- 0.46683 0.46919 0.47141 0.47400 0.47568 Eigenvalues --- 0.48089 0.49579 0.50160 0.50930 0.52545 Eigenvalues --- 0.52930 0.53643 0.54134 0.56143 0.60027 Eigenvalues --- 0.64702 0.67831 1.29767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.98176149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43705475D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 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 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.487807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962955 7.948337 6.665653 2 9 0 -2.010530 10.803482 2.889461 3 9 0 2.351594 9.527656 -0.056465 4 8 0 1.107011 8.410741 4.443510 5 7 0 1.133745 11.171705 5.057068 6 7 0 2.183336 10.902719 5.859228 7 7 0 2.699732 12.558033 4.411449 8 7 0 -0.483230 7.355953 6.490838 9 7 0 3.712830 4.223733 12.038452 10 6 0 3.095131 11.758173 5.437190 11 6 0 1.460154 12.154693 4.198908 12 6 0 -0.086824 10.393302 5.138227 13 6 0 -0.044893 9.172978 4.183263 14 6 0 -1.330323 8.308384 4.366553 15 6 0 -1.303918 7.079799 3.447395 16 6 0 -1.463448 7.861275 5.799185 17 6 0 -2.194608 7.256438 8.036319 18 6 0 -0.876037 7.013185 7.769888 19 6 0 2.938071 4.697176 11.319813 20 6 0 0.107406 6.424089 8.696802 21 6 0 -0.143035 6.371304 10.074295 22 6 0 0.779570 5.802835 10.938212 23 6 0 1.975696 5.284868 10.427233 24 6 0 2.242315 5.339618 9.054881 25 6 0 1.310059 5.907180 8.199050 26 6 0 0.061695 9.664239 2.744581 27 6 0 1.175944 9.352371 1.966555 28 6 0 1.266826 9.841264 0.672428 29 6 0 0.287974 10.639852 0.103563 30 6 0 -0.828559 10.956993 0.870740 31 6 0 -0.919290 10.467346 2.162869 32 1 0 4.075994 11.811349 5.887858 33 1 0 0.771385 12.538910 3.458875 34 1 0 0.972247 7.973969 5.304236 35 1 0 -2.195424 8.928842 4.119149 36 1 0 -2.751087 7.052169 8.938960 37 1 0 -1.057116 6.791707 10.479508 38 1 0 0.584324 5.765112 12.003827 39 1 0 3.171224 4.936865 8.667221 40 1 0 1.505659 5.947034 7.133785 41 1 0 1.965952 8.735307 2.374560 42 1 0 0.401517 11.001125 -0.911382 43 1 0 -1.627582 11.577889 0.483160 44 1 0 -0.935380 11.038201 4.904210 45 1 0 -0.170929 10.053454 6.171987 46 1 0 -0.416183 6.479057 3.655985 47 1 0 -2.191956 6.465891 3.611661 48 1 0 -1.283444 7.386407 2.399216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828933 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660082 4.226031 4.800652 0.000000 5 N 5.455328 3.836740 5.507655 2.828443 0.000000 6 N 5.988573 5.139832 6.075732 3.061484 1.348130 7 N 7.641778 5.251806 5.409864 4.442726 2.188846 8 N 2.555487 5.214213 7.457862 2.798750 4.385233 9 N 9.343754 12.639381 13.276730 9.055631 10.181635 10 C 7.261156 5.785338 5.975642 4.018124 2.082180 11 C 6.583477 3.947920 5.079781 3.768517 1.345083 12 C 4.072225 2.987614 5.803451 2.416282 1.449926 13 C 4.022076 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723433 3.830979 5.624216 2.928520 5.027618 16 C 1.734033 4.174011 7.184706 2.957538 4.272599 17 C 1.716917 6.253443 9.556126 5.014119 5.939965 18 C 2.539502 6.282674 8.831306 4.117091 5.356482 19 C 8.188611 11.525903 12.373245 8.026637 9.186789 20 C 3.984471 7.575615 9.554485 4.799635 6.069670 21 C 4.696575 8.646015 10.900368 6.117815 7.060211 22 C 6.071608 9.877931 11.714456 7.006393 7.971077 23 C 6.755281 10.156923 11.315939 6.806661 8.012640 24 C 6.293541 9.271079 10.028371 5.655569 7.157141 25 C 4.977577 7.949328 9.074479 4.518089 6.133381 26 C 5.240958 2.369173 3.620518 2.355908 2.961307 27 C 6.417423 3.620924 2.346378 2.650796 3.586506 28 C 7.575815 4.072120 1.344007 4.036458 4.583978 29 C 7.802168 3.615401 2.349706 4.947212 5.053257 30 C 6.869402 2.344325 3.607781 4.795260 4.628400 31 C 5.549508 1.353413 4.062899 3.679245 3.617660 32 H 8.066885 6.859443 6.597256 4.739740 3.123490 33 H 6.730682 3.327911 4.891045 4.257220 2.134192 34 H 4.164124 4.768044 5.749231 0.974567 3.211338 35 H 2.834639 2.249575 6.202395 3.358529 4.122316 36 H 2.452739 7.156620 10.634052 6.077805 6.865245 37 H 4.417635 8.637832 11.406641 6.613471 7.306649 38 H 6.770949 10.732665 12.756591 8.026889 8.819896 39 H 7.120631 9.728837 9.891909 5.845385 7.487173 40 H 4.918625 7.345948 8.076890 3.669653 5.634559 41 H 6.582319 4.511638 2.585811 2.263554 3.718125 42 H 8.834628 4.505935 2.589361 5.990215 6.015617 43 H 7.292468 2.556686 4.508712 5.761354 5.358222 44 H 4.094020 2.295703 6.139564 3.359636 2.079054 45 H 3.531379 3.836880 6.740415 2.705414 2.048341 46 H 4.207486 4.672275 5.544081 2.582967 5.136755 47 H 3.481229 4.401043 6.593435 3.918877 5.940889 48 H 4.619417 3.527803 4.881477 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482082 6.443349 0.000000 9 N 9.226647 11.342755 7.628481 0.000000 10 C 1.319579 1.359508 5.770129 10.036234 0.000000 11 C 2.201611 1.320761 5.661943 11.376868 2.088952 12 C 2.435769 3.602660 3.348460 10.005700 3.475211 13 C 3.281138 4.363901 2.969617 10.015962 4.256210 14 C 4.615674 5.856866 2.477353 10.048671 5.712438 15 C 5.708992 6.853441 3.164228 10.350417 6.722953 16 C 4.749003 6.427863 1.301753 8.885607 6.008120 17 C 6.099302 8.074724 2.308079 7.753205 7.416363 18 C 5.304608 7.403417 1.381215 6.859983 6.612607 19 C 8.300385 10.467826 6.487942 1.157946 9.191714 20 C 5.693807 7.918944 2.466475 5.385839 6.928494 21 C 6.611544 8.855776 3.731813 4.830907 7.810687 22 C 7.333176 9.587407 4.877086 3.508290 8.431437 23 C 7.243621 9.466405 5.082412 2.596086 8.249687 24 C 6.415900 8.595127 4.250708 3.508462 7.417064 25 C 5.585051 7.778880 2.869288 4.832008 6.711817 26 C 3.966890 4.255788 4.433912 11.371276 4.564695 27 C 4.309445 4.309954 5.216098 11.583687 4.638585 28 C 5.373041 4.838836 6.564554 12.912245 5.451624 29 C 6.065408 5.296591 7.223298 13.976330 6.130119 30 C 5.827475 5.248694 6.683730 13.808649 6.073689 31 C 4.845504 4.745989 5.348106 12.568467 5.338820 32 H 2.099663 2.152073 6.403176 9.774129 1.080750 33 H 3.229925 2.150880 6.134322 12.304608 3.150092 34 H 3.217504 4.979450 1.976962 8.180752 4.341027 35 H 5.108581 6.100739 3.321219 10.943530 6.142664 36 H 6.975673 8.973535 3.350934 7.706433 8.281735 37 H 6.981973 9.175281 4.069055 5.637125 8.205603 38 H 8.167493 10.404948 5.836394 3.487778 9.238055 39 H 6.667246 8.741631 4.893226 3.488135 7.547790 40 H 5.161643 7.248602 2.520736 5.647754 6.258929 41 H 4.109482 4.393243 4.984461 10.807251 4.448873 42 H 7.001837 6.003190 8.298369 14.986528 6.937799 43 H 6.624278 5.926026 7.431452 14.701305 6.846820 44 H 3.264476 3.970736 4.034944 10.905972 4.128856 45 H 2.522227 4.196797 2.734174 9.136992 3.756746 46 H 5.583956 6.872670 2.968136 9.612542 6.585673 47 H 6.624211 7.853818 3.464335 10.531124 7.700266 48 H 6.029486 6.830849 4.169250 11.308409 6.893007 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827471 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956877 2.518744 1.506673 2.483359 17 C 7.216365 4.762521 4.810452 3.914174 4.677901 18 C 6.681676 4.355879 4.268418 3.669687 4.344131 19 C 10.416626 8.933524 8.936511 8.922322 9.254531 20 C 7.409508 5.334401 5.286930 4.936465 5.475223 21 C 8.398689 6.367448 6.524053 6.143309 6.765015 22 C 9.285878 7.447338 7.593876 7.342760 7.879334 23 C 9.287213 7.636993 7.628063 7.536793 7.918067 24 C 8.404612 6.804762 6.607469 6.599829 6.859147 25 C 7.419912 5.607603 5.350503 5.236930 5.548526 26 C 3.205170 2.506618 1.523976 2.531176 3.006356 27 C 3.594048 3.568980 2.537009 3.623710 3.675212 28 C 4.222013 4.698987 3.806990 4.768801 4.683466 29 C 4.521128 5.054612 4.348157 5.121300 5.137052 30 C 4.213003 4.367994 3.843130 4.414477 4.679503 31 C 3.557295 3.090508 2.553811 3.112280 3.643270 32 H 3.132580 4.461150 5.181540 6.619169 7.568810 33 H 1.081515 2.856638 3.538438 4.810239 5.840282 34 H 4.351811 2.646198 1.931005 2.508568 3.070558 35 H 4.876036 2.762129 2.165293 1.092967 2.159861 36 H 8.138698 5.719007 5.868388 4.950106 5.679116 37 H 8.633899 6.514771 6.807184 6.304218 7.042338 38 H 10.124751 8.307048 8.553987 8.274180 8.860383 39 H 8.659713 7.269207 6.956576 7.080029 7.201781 40 H 6.866630 5.127139 4.638589 4.612628 4.771410 41 H 3.908488 3.821085 2.739792 3.875013 3.818864 42 H 5.344763 6.099647 5.431096 6.173065 6.106082 43 H 4.865552 5.044485 4.688204 5.085151 5.396689 44 H 2.735433 1.091195 2.189015 2.810152 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002354 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401068 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155741 3.758945 2.487256 3.722055 1.400473 26 C 3.861004 6.236257 5.758571 10.318908 6.777138 27 C 4.886595 7.252282 6.584914 10.595252 7.417063 28 C 6.136643 8.537549 7.934976 11.942425 8.798405 29 C 6.574807 8.974371 8.560385 12.966985 9.573350 30 C 5.854582 8.179592 7.946957 12.749743 9.092332 31 C 4.506718 6.814234 6.585724 11.490158 7.752053 32 H 6.804144 8.042609 7.147519 9.022886 7.256888 33 H 5.687864 7.593064 7.199477 11.312898 8.078848 34 H 2.488028 4.243595 3.227801 7.126640 3.828783 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818144 2.734783 2.724680 4.588539 2.160855 38 H 6.861840 5.068297 4.649363 2.673666 3.405600 39 H 6.185304 5.879678 4.636446 2.673585 3.405832 40 H 3.776383 4.027541 2.685848 4.597476 2.150748 41 H 4.924710 7.180030 6.336574 9.862508 6.983313 42 H 7.639926 10.041111 9.638478 13.991998 10.646735 43 H 6.488473 8.720474 8.631208 13.624333 9.850673 44 H 3.342558 5.069269 4.941293 9.816933 6.063100 45 H 2.572011 3.923559 3.506237 8.053304 4.429949 46 H 2.756918 4.791080 4.173842 8.553384 5.068235 47 H 2.695010 4.494727 4.395683 9.426619 5.580992 48 H 3.437687 5.711746 5.399018 10.228891 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038037 9.086329 9.047952 7.954706 6.739818 27 C 8.738530 9.656446 9.421637 8.214846 7.122592 28 C 10.120446 11.042312 10.789785 9.564618 8.492875 29 C 10.854574 11.875522 11.751699 10.584802 9.432909 30 C 10.305528 11.423897 11.461388 10.390637 9.153056 31 C 8.942639 10.082184 10.175399 9.153643 7.886736 32 H 8.057329 8.513209 8.222660 7.434764 6.917458 33 H 9.090616 10.065548 10.130622 9.236272 8.169411 34 H 5.154207 6.040913 5.872246 4.756071 3.572909 35 H 6.798313 8.069828 8.394564 7.545695 6.169639 36 H 2.924807 4.245395 5.261253 5.280183 4.283850 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325998 9.129240 8.760774 7.498918 6.507932 42 H 11.933854 12.945193 12.795227 11.608945 10.477295 43 H 11.013731 12.184159 12.307328 11.285678 10.016069 44 H 7.009815 8.170636 8.489934 7.733024 6.498103 45 H 5.365353 6.456633 6.741997 6.029517 4.847051 46 H 6.425023 7.410663 7.279902 6.124868 4.893505 47 H 6.780314 7.933975 8.075653 7.110548 5.798310 48 H 7.825459 8.926263 8.915577 7.805011 6.523223 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462003 6.242866 7.012815 7.067959 33 H 3.045916 3.541852 3.909865 3.885643 3.429391 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022332 4.969867 5.021927 4.066187 36 H 7.287317 8.326279 9.605115 10.008577 9.167330 37 H 8.326601 9.165911 10.529926 11.147992 10.475222 38 H 10.060317 10.675451 12.061568 12.863406 12.365173 39 H 8.191148 8.269024 9.570610 10.685198 10.631337 40 H 5.930241 6.197201 7.547927 8.539867 8.353083 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918369 4.970060 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347299 3.693910 4.799851 5.516136 5.289571 47 H 4.007518 4.730844 5.656448 5.989887 5.435208 48 H 2.667808 3.178176 3.938528 4.280688 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374540 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969844 4.927920 0.000000 35 H 2.796881 7.125157 4.719163 3.514307 0.000000 36 H 7.806044 8.863862 8.517245 5.284330 5.202042 37 H 9.093724 8.522258 9.255433 5.683265 6.805678 38 H 11.009828 9.281908 10.905757 7.064987 8.938922 39 H 9.467055 7.470074 9.522457 5.036781 8.088371 40 H 7.143081 6.522971 7.582674 2.782129 5.628252 41 H 3.371854 5.124215 4.131601 3.185920 4.516425 42 H 3.388285 7.770966 4.647659 6.937097 6.028657 43 H 2.134573 7.861046 3.941254 6.556686 4.534348 44 H 2.800194 5.165190 2.693356 3.631608 2.579423 45 H 4.099314 4.605136 3.798213 2.526678 3.094749 46 H 4.288236 7.320809 6.178267 2.622828 3.062951 47 H 4.441882 8.546472 6.759163 3.892465 2.514694 48 H 3.111375 7.776524 5.647432 3.724582 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304488 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294610 4.960210 4.302439 0.000000 40 H 4.753932 4.298273 4.959765 2.479108 0.000000 41 H 8.256800 8.866042 10.171221 7.448384 5.535030 42 H 11.070791 12.231075 13.937427 11.670311 9.564919 43 H 9.656343 11.097745 13.092237 11.580613 9.260375 44 H 5.955203 7.009385 8.973267 8.261401 6.070392 45 H 4.829189 5.475314 7.278093 6.601186 4.538578 46 H 5.804314 6.860686 8.437843 6.352978 4.008942 47 H 5.388550 6.968597 8.867202 7.527304 5.132926 48 H 6.710733 8.105308 9.917949 8.070453 5.680408 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507338 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479088 6.126369 4.755357 4.377982 47 H 4.895800 6.910308 6.019846 4.914843 4.848755 48 H 3.518340 5.183179 4.621496 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866436924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000009 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000009 -0.000002914 -0.000001158 2 9 -0.000000991 -0.000001302 -0.000000292 3 9 0.000001000 0.000002817 0.000000866 4 8 0.000000438 0.000000820 0.000000231 5 7 -0.000001897 0.000000596 0.000001008 6 7 -0.000002207 0.000001552 0.000000958 7 7 -0.000002669 0.000002192 0.000001719 8 7 0.000000558 -0.000000768 -0.000000571 9 7 0.000001293 0.000001279 0.000000160 10 6 -0.000002553 0.000002152 0.000001599 11 6 -0.000002640 0.000001015 0.000001205 12 6 -0.000001292 -0.000000167 0.000000318 13 6 -0.000000160 0.000000008 -0.000000002 14 6 0.000000509 -0.000001083 -0.000000606 15 6 0.000001775 -0.000000860 -0.000000821 16 6 0.000000609 -0.000001670 -0.000000619 17 6 0.000000045 -0.000002599 -0.000001051 18 6 0.000000487 -0.000001414 -0.000000931 19 6 0.000000968 0.000000910 -0.000000135 20 6 0.000000627 -0.000000897 -0.000000544 21 6 0.000000171 -0.000001427 -0.000000490 22 6 0.000000477 -0.000000936 -0.000000508 23 6 0.000001106 0.000000155 -0.000000127 24 6 0.000001376 0.000000782 0.000000136 25 6 0.000001291 0.000000186 -0.000000310 26 6 0.000000004 0.000000394 0.000000129 27 6 0.000000468 0.000001421 0.000000465 28 6 0.000000500 0.000001779 0.000000612 29 6 0.000000074 0.000001145 0.000000419 30 6 -0.000000452 0.000000073 0.000000173 31 6 -0.000000482 -0.000000286 0.000000015 32 1 -0.000002764 0.000002923 0.000001934 33 1 -0.000002596 0.000000826 0.000000928 34 1 0.000000503 0.000000541 0.000000108 35 1 0.000000116 -0.000001736 -0.000000729 36 1 0.000000027 -0.000003238 -0.000001327 37 1 -0.000000291 -0.000002259 -0.000000843 38 1 0.000000023 -0.000001268 -0.000000536 39 1 0.000001826 0.000001637 0.000000129 40 1 0.000001531 0.000000625 -0.000000184 41 1 0.000000836 0.000001975 0.000000577 42 1 0.000000096 0.000001443 0.000000564 43 1 -0.000000822 -0.000000476 0.000000023 44 1 -0.000001830 -0.000000916 0.000000120 45 1 -0.000001474 -0.000000560 0.000000146 46 1 0.000002233 -0.000000212 -0.000000692 47 1 0.000002252 -0.000001624 -0.000001280 48 1 0.000001910 -0.000000635 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003238 RMS 0.000001231 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 0.000000089 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 81 DE= 1.18D-11 DEPred=-8.49D-12 R=-1.39D+00 Trust test=-1.39D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00162 0.00260 0.00354 0.00482 0.00590 Eigenvalues --- 0.00743 0.01000 0.01129 0.01471 0.01640 Eigenvalues --- 0.01744 0.01814 0.01923 0.02076 0.02101 Eigenvalues --- 0.02149 0.02156 0.02172 0.02194 0.02200 Eigenvalues --- 0.02205 0.02210 0.02218 0.02234 0.02246 Eigenvalues --- 0.02257 0.02261 0.02284 0.02305 0.02395 Eigenvalues --- 0.02494 0.02743 0.02842 0.03665 0.04490 Eigenvalues --- 0.04911 0.05062 0.05204 0.05474 0.05586 Eigenvalues --- 0.05665 0.06017 0.06749 0.07044 0.07795 Eigenvalues --- 0.08080 0.08492 0.08674 0.09414 0.12639 Eigenvalues --- 0.14772 0.15428 0.15515 0.15911 0.15960 Eigenvalues --- 0.15985 0.15991 0.15999 0.16000 0.16005 Eigenvalues --- 0.16021 0.16027 0.16199 0.17592 0.18179 Eigenvalues --- 0.19178 0.19795 0.20791 0.21903 0.22063 Eigenvalues --- 0.22485 0.22927 0.23278 0.23415 0.23968 Eigenvalues --- 0.24089 0.24629 0.24776 0.24875 0.24987 Eigenvalues --- 0.25096 0.25300 0.25914 0.26469 0.27065 Eigenvalues --- 0.27461 0.29315 0.30075 0.30803 0.31176 Eigenvalues --- 0.33304 0.34092 0.34393 0.34462 0.34658 Eigenvalues --- 0.34700 0.34819 0.34981 0.35372 0.35489 Eigenvalues --- 0.35500 0.35547 0.35556 0.35579 0.35655 Eigenvalues --- 0.35767 0.35988 0.36256 0.36588 0.37714 Eigenvalues --- 0.38420 0.39602 0.39823 0.42055 0.42519 Eigenvalues --- 0.42926 0.43957 0.45795 0.46049 0.46148 Eigenvalues --- 0.46519 0.46874 0.47024 0.47359 0.47732 Eigenvalues --- 0.48100 0.49555 0.50255 0.52417 0.52683 Eigenvalues --- 0.53161 0.53657 0.54204 0.56171 0.60059 Eigenvalues --- 0.65091 0.68549 1.29624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.80780720D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61684345D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 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0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 -0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 -0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 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D29 3.14125 -0.00000 0.00000 0.00000 0.00000 3.14125 D30 0.94912 -0.00000 0.00000 -0.00001 -0.00001 0.94911 D31 3.07602 -0.00000 0.00000 -0.00001 -0.00001 3.07601 D32 -1.09153 -0.00000 0.00000 -0.00001 -0.00001 -1.09154 D33 3.06957 -0.00000 0.00000 -0.00001 -0.00001 3.06956 D34 -1.08672 -0.00000 0.00000 -0.00001 -0.00001 -1.08673 D35 1.02891 -0.00000 0.00000 -0.00001 -0.00001 1.02891 D36 -1.10848 0.00000 0.00000 -0.00001 -0.00001 -1.10849 D37 1.01842 -0.00000 0.00000 -0.00001 -0.00001 1.01841 D38 3.13405 0.00000 0.00000 -0.00001 -0.00001 3.13404 D39 -1.01037 0.00000 0.00000 -0.00000 -0.00000 -1.01037 D40 1.11268 -0.00000 0.00000 -0.00000 -0.00000 1.11268 D41 -3.10571 0.00000 0.00000 -0.00000 -0.00000 -3.10571 D42 -3.12585 0.00000 0.00000 -0.00001 -0.00001 -3.12585 D43 -1.00279 -0.00000 0.00000 -0.00001 -0.00001 -1.00280 D44 1.06200 0.00000 0.00000 -0.00001 -0.00001 1.06200 D45 1.05290 -0.00000 0.00000 -0.00000 -0.00000 1.05289 D46 -3.10723 -0.00000 0.00000 -0.00000 -0.00000 -3.10724 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0.02611 -0.00000 0.00000 0.00000 0.00000 0.02612 D103 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.510171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962971 7.948302 6.665644 2 9 0 -2.010528 10.803494 2.889469 3 9 0 2.351576 9.527645 -0.056475 4 8 0 1.107001 8.410728 4.443501 5 7 0 1.133767 11.171685 5.057069 6 7 0 2.183347 10.902690 5.859239 7 7 0 2.699777 12.557989 4.411455 8 7 0 -0.483233 7.355967 6.490842 9 7 0 3.712848 4.223785 12.038461 10 6 0 3.095157 11.758130 5.437204 11 6 0 1.460196 12.154664 4.198906 12 6 0 -0.086814 10.393300 5.138226 13 6 0 -0.044898 9.172976 4.183260 14 6 0 -1.330335 8.308393 4.366555 15 6 0 -1.303947 7.079813 3.447389 16 6 0 -1.463455 7.861276 5.799185 17 6 0 -2.194621 7.256406 8.036309 18 6 0 -0.876043 7.013180 7.769886 19 6 0 2.938085 4.697217 11.319821 20 6 0 0.107405 6.424096 8.696802 21 6 0 -0.143063 6.371257 10.074288 22 6 0 0.779547 5.802799 10.938207 23 6 0 1.975705 5.284897 10.427238 24 6 0 2.242352 5.339700 9.054893 25 6 0 1.310089 5.907250 8.199060 26 6 0 0.061688 9.664239 2.744579 27 6 0 1.175932 9.352364 1.966549 28 6 0 1.266813 9.841259 0.672422 29 6 0 0.287964 10.639855 0.103561 30 6 0 -0.828563 10.957002 0.870743 31 6 0 -0.919294 10.467353 2.162872 32 1 0 4.076017 11.811296 5.887880 33 1 0 0.771437 12.538884 3.458865 34 1 0 0.972240 7.973965 5.304233 35 1 0 -2.195431 8.928860 4.119160 36 1 0 -2.751103 7.052122 8.938944 37 1 0 -1.057170 6.791608 10.479495 38 1 0 0.584279 5.765035 12.003817 39 1 0 3.171284 4.936997 8.667241 40 1 0 1.505711 5.947144 7.133800 41 1 0 1.965937 8.735293 2.374549 42 1 0 0.401506 11.001128 -0.911383 43 1 0 -1.627583 11.577904 0.483167 44 1 0 -0.935361 11.038211 4.904208 45 1 0 -0.170924 10.053452 6.171985 46 1 0 -0.416216 6.479061 3.655970 47 1 0 -2.191989 6.465912 3.611658 48 1 0 -1.283479 7.386426 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828951 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660088 4.226030 4.800652 0.000000 5 N 5.455361 3.836749 5.507655 2.828438 0.000000 6 N 5.988596 5.139841 6.075749 3.061488 1.348130 7 N 7.641812 5.251826 5.409864 4.442717 2.188846 8 N 2.555487 5.214208 7.457861 2.798744 4.385213 9 N 9.343754 12.639370 13.276727 9.055626 10.181592 10 C 7.261182 5.785353 5.975658 4.018123 2.082180 11 C 6.583516 3.947937 5.079770 3.768505 1.345083 12 C 4.072259 2.987615 5.803450 2.416283 1.449927 13 C 4.022090 2.862898 4.883056 1.405567 2.479441 14 C 2.842705 2.978251 5.882707 2.440696 3.840188 15 C 3.723412 3.830971 5.624216 2.928522 5.027617 16 C 1.734033 4.174014 7.184707 2.957536 4.272600 17 C 1.716917 6.253454 9.556128 5.014123 5.939987 18 C 2.539502 6.282676 8.831307 4.117091 5.356479 19 C 8.188612 11.525894 12.373243 8.026631 9.186749 20 C 3.984472 7.575612 9.554485 4.799632 6.069652 21 C 4.696574 8.646027 10.900384 6.117832 7.060233 22 C 6.071608 9.877938 11.714470 7.006406 7.971085 23 C 6.755282 10.156916 11.315937 6.806657 8.012605 24 C 6.293544 9.271057 10.028352 5.655544 7.157067 25 C 4.977580 7.949306 9.074460 4.518061 6.133308 26 C 5.240969 2.369172 3.620518 2.355908 2.961310 27 C 6.417430 3.620924 2.346378 2.650797 3.586506 28 C 7.575821 4.072120 1.344007 4.036458 4.583980 29 C 7.802176 3.615401 2.349706 4.947211 5.053263 30 C 6.869414 2.344325 3.607781 4.795260 4.628407 31 C 5.549522 1.353413 4.062899 3.679245 3.617668 32 H 8.066906 6.859458 6.597281 4.739741 3.123489 33 H 6.730726 3.327930 4.891014 4.257204 2.134192 34 H 4.164130 4.768042 5.749233 0.974567 3.211322 35 H 2.834641 2.249574 6.202399 3.358529 4.122317 36 H 2.452738 7.156634 10.634055 6.077811 6.865273 37 H 4.417633 8.637860 11.406670 6.613502 7.306708 38 H 6.770947 10.732681 12.756615 8.026911 8.819926 39 H 7.120634 9.728803 9.891875 5.845344 7.487065 40 H 4.918630 7.345912 8.076852 3.669595 5.634446 41 H 6.582323 4.511638 2.585811 2.263554 3.718121 42 H 8.834636 4.505935 2.589362 5.990215 6.015623 43 H 7.292482 2.556687 4.508712 5.761354 5.358232 44 H 4.094068 2.295703 6.139556 3.359636 2.079055 45 H 3.531413 3.836876 6.740416 2.705419 2.048341 46 H 4.207465 4.672267 5.544077 2.582969 5.136754 47 H 3.481195 4.401035 6.593436 3.918878 5.940889 48 H 4.619398 3.527791 4.881480 3.307975 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482055 6.443325 0.000000 9 N 9.226589 11.342685 7.628482 0.000000 10 C 1.319579 1.359508 5.770101 10.036159 0.000000 11 C 2.201611 1.320761 5.661924 11.376815 2.088952 12 C 2.435769 3.602661 3.348449 10.005678 3.475211 13 C 3.281142 4.363900 2.969612 10.015954 4.256212 14 C 4.615673 5.856866 2.477355 10.048674 5.712438 15 C 5.708995 6.853440 3.164243 10.350442 6.722955 16 C 4.748997 6.427863 1.301753 8.885608 6.008115 17 C 6.099313 8.074743 2.308079 7.753206 7.416375 18 C 5.304595 7.403408 1.381216 6.859984 6.612592 19 C 8.300330 10.467762 6.487943 1.157947 9.191645 20 C 5.693778 7.918917 2.466475 5.385840 6.928460 21 C 6.611559 8.855793 3.731817 4.830907 7.810698 22 C 7.333175 9.587407 4.877090 3.508290 8.431432 23 C 7.243571 9.466350 5.082413 2.596086 8.249627 24 C 6.415804 8.595025 4.250706 3.508462 7.416953 25 C 5.584959 7.778786 2.869285 4.832008 6.711714 26 C 3.966901 4.255794 4.433909 11.371269 4.564707 27 C 4.309459 4.309954 5.216096 11.583682 4.638597 28 C 5.373057 4.838841 6.564553 12.912240 5.451641 29 C 6.065425 5.296606 7.223297 13.976323 6.130140 30 C 5.827491 5.248713 6.683728 13.808641 6.073710 31 C 4.845516 4.746005 5.348102 12.568459 5.338836 32 H 2.099663 2.152073 6.403146 9.774040 1.080750 33 H 3.229925 2.150881 6.134306 12.304562 3.150092 34 H 3.217490 4.979429 1.976958 8.180747 4.341009 35 H 5.108579 6.100744 3.321218 10.943529 6.142665 36 H 6.975691 8.973563 3.350934 7.706436 8.281754 37 H 6.982028 9.175343 4.069062 5.637124 8.205660 38 H 8.167518 10.404976 5.836398 3.487778 9.238078 39 H 6.667112 8.741484 4.893222 3.488136 7.547634 40 H 5.161505 7.248464 2.520729 5.647753 6.258780 41 H 4.109494 4.393235 4.984460 10.807248 4.448880 42 H 7.001855 6.003205 8.298367 14.986522 6.937822 43 H 6.624293 5.926050 7.431450 14.701296 6.846842 44 H 3.264474 3.970738 4.034940 10.905953 4.128855 45 H 2.522223 4.196796 2.734161 9.136972 3.756743 46 H 5.583960 6.872666 2.968156 9.612575 6.585674 47 H 6.624212 7.853818 3.464353 10.531156 7.700267 48 H 6.029492 6.830850 4.169263 11.308435 6.893014 11 12 13 14 15 11 C 0.000000 12 C 2.525464 0.000000 13 C 3.340062 1.550131 0.000000 14 C 4.754889 2.547284 1.559951 0.000000 15 C 5.827468 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956883 2.518745 1.506673 2.483359 17 C 7.216389 4.762545 4.810461 3.914174 4.677891 18 C 6.681674 4.355884 4.268420 3.669689 4.344136 19 C 10.416578 8.933503 8.936504 8.922326 9.254554 20 C 7.409489 5.334395 5.286928 4.936467 5.475236 21 C 8.398711 6.367472 6.524069 6.143316 6.765020 22 C 9.285885 7.447353 7.593887 7.342766 7.879344 23 C 9.287172 7.636976 7.628057 7.536797 7.918089 24 C 8.404529 6.804716 6.607445 6.599829 6.859178 25 C 7.419835 5.607556 5.350478 5.236929 5.548555 26 C 3.205169 2.506617 1.523976 2.531176 3.006353 27 C 3.594038 3.568979 2.537009 3.623711 3.675211 28 C 4.222006 4.698985 3.806990 4.768803 4.683464 29 C 4.521131 5.054611 4.348157 5.121301 5.137048 30 C 4.213013 4.367993 3.843130 4.414477 4.679497 31 C 3.557306 3.090508 2.553811 3.112280 3.643264 32 H 3.132580 4.461149 5.181544 6.619169 7.568813 33 H 1.081515 2.856638 3.538430 4.810239 5.840275 34 H 4.351792 2.646192 1.931004 2.508571 3.070570 35 H 4.876042 2.762127 2.165293 1.092967 2.159860 36 H 8.138731 5.719035 5.868399 4.950105 5.679102 37 H 8.633962 6.514824 6.807216 6.304228 7.042335 38 H 10.124783 8.307078 8.554007 8.274188 8.860389 39 H 8.659593 7.269139 6.956539 7.080027 7.201819 40 H 6.866512 5.127061 4.638542 4.612624 4.771451 41 H 3.908471 3.821084 2.739792 3.875015 3.818867 42 H 5.344766 6.099646 5.431096 6.173065 6.106078 43 H 4.865568 5.044485 4.688204 5.085151 5.396682 44 H 2.735436 1.091195 2.189016 2.810156 4.234039 45 H 3.311901 1.091434 2.178566 2.765690 4.189235 46 H 6.002347 4.198434 2.770034 2.164948 1.092005 47 H 6.785662 4.710260 3.502132 2.169575 1.092006 48 H 5.788155 4.239751 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715941 3.024192 2.501918 3.721187 1.401069 22 C 5.973101 4.402234 3.774157 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939433 3.765125 2.454939 2.421186 25 C 4.155739 3.758950 2.487257 3.722055 1.400473 26 C 3.861005 6.236265 5.758573 10.318902 6.777137 27 C 4.886595 7.252286 6.584915 10.595248 7.417063 28 C 6.136644 8.537554 7.934977 11.942421 8.798404 29 C 6.574808 8.974376 8.560386 12.966979 9.573349 30 C 5.854584 8.179600 7.946959 12.749736 9.092331 31 C 4.506720 6.814243 6.585726 11.490150 7.752051 32 H 6.804137 8.042615 7.147500 9.022803 7.256848 33 H 5.687870 7.593093 7.199479 11.312857 8.078834 34 H 2.488029 4.243599 3.227801 7.126635 3.828781 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209992 6.601591 2.936685 37 H 4.818149 2.734775 2.724681 4.588538 2.160856 38 H 6.861844 5.068293 4.649363 2.673665 3.405601 39 H 6.185302 5.879683 4.636447 2.673585 3.405832 40 H 3.776380 4.027548 2.685850 4.597475 2.150748 41 H 4.924710 7.180033 6.336575 9.862506 6.983313 42 H 7.639927 10.041116 9.638480 13.991993 10.646734 43 H 6.488475 8.720483 8.631210 13.624325 9.850672 44 H 3.342571 5.069303 4.941305 9.816917 6.063100 45 H 2.572014 3.923585 3.506242 8.053285 4.429944 46 H 2.756918 4.791071 4.173851 8.553415 5.068253 47 H 2.695009 4.494710 4.395689 9.426649 5.581008 48 H 3.437686 5.711737 5.399023 10.228915 6.520757 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386967 0.000000 26 C 8.038053 9.086341 9.047947 7.954684 6.739795 27 C 8.738546 9.656459 9.421634 8.214825 7.122570 28 C 10.120462 11.042325 10.789782 9.564598 8.492855 29 C 10.854589 11.875534 11.751695 10.584782 9.432889 30 C 10.305543 11.423907 11.461382 10.390617 9.153036 31 C 8.942653 10.082194 10.175393 9.153622 7.886714 32 H 8.057336 8.513198 8.222588 7.434638 6.917345 33 H 9.090641 10.065559 10.130588 9.236199 8.169343 34 H 5.154222 6.040924 5.872241 4.756048 3.572881 35 H 6.798316 8.069830 8.394563 7.545691 6.169634 36 H 2.924800 4.245391 5.261256 5.280191 4.283858 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326015 9.129254 8.760772 7.498897 6.507910 42 H 11.933869 12.945205 12.795223 11.608925 10.477275 43 H 11.013745 12.184169 12.307322 11.285658 10.016049 44 H 7.009844 8.170654 8.489922 7.732985 6.498065 45 H 5.365380 6.456650 6.741981 6.029471 4.847002 46 H 6.425032 7.410679 7.279930 6.124908 4.893543 47 H 6.780313 7.933982 8.075680 7.110594 5.798354 48 H 7.825465 8.926275 8.915599 7.805040 6.523250 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532182 5.462022 6.242891 7.012843 7.067984 33 H 3.045905 3.541827 3.909840 3.885630 3.429392 34 H 3.199681 3.616851 5.002723 5.884062 5.638903 35 H 2.743145 4.022336 4.969871 5.021931 4.066190 36 H 7.287326 8.326285 9.605120 10.008584 9.167340 37 H 8.326631 9.165941 10.529956 11.148022 10.475251 38 H 10.060337 10.675474 12.061591 12.863427 12.365192 39 H 8.191112 8.268988 9.570576 10.685164 10.631303 40 H 5.930199 6.197158 7.547888 8.539830 8.353047 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746981 3.991175 4.918362 4.970053 4.035696 45 H 3.457269 4.471157 5.688349 6.113936 5.417754 46 H 3.347295 3.693907 4.799846 5.516129 5.289563 47 H 4.007516 4.730844 5.656447 5.989884 5.435203 48 H 2.667804 3.178177 3.938527 4.280682 3.910521 31 32 33 34 35 31 C 0.000000 32 H 6.374559 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434302 4.969827 4.927899 0.000000 35 H 2.796883 7.125157 4.719171 3.514308 0.000000 36 H 7.806055 8.863876 8.517284 5.284335 5.202042 37 H 9.093753 8.522312 9.255498 5.683293 6.805685 38 H 11.009847 9.281928 10.905790 7.065006 8.938926 39 H 9.467021 7.469897 9.522349 5.036744 8.088365 40 H 7.143044 6.522811 7.582569 2.782070 5.628245 41 H 3.371854 5.124229 4.131571 3.185923 4.516428 42 H 3.388285 7.770997 4.647646 6.937099 6.028661 43 H 2.134574 7.861072 3.941264 6.556686 4.534350 44 H 2.800190 5.165189 2.693362 3.631605 2.579426 45 H 4.099312 4.605132 3.798215 2.526674 3.094742 46 H 4.288229 7.320813 6.178254 2.622845 3.062951 47 H 4.441877 8.546474 6.759159 3.892477 2.514693 48 H 3.111366 7.776533 5.647421 3.724595 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304468 0.000000 38 H 4.709014 2.464095 0.000000 39 H 6.294620 4.960210 4.302439 0.000000 40 H 4.753944 4.298274 4.959764 2.479107 0.000000 41 H 8.256804 8.866073 10.171244 7.448347 5.534985 42 H 11.070797 12.231104 13.937449 11.670278 9.564884 43 H 9.656354 11.097774 13.092256 11.580580 9.260341 44 H 5.955243 7.009443 8.973301 8.261340 6.070327 45 H 4.829220 5.475373 7.278126 6.601119 4.538498 46 H 5.804301 6.860686 8.437853 6.353027 4.008995 47 H 5.388527 6.968578 8.867199 7.527363 5.132991 48 H 6.710721 8.105307 9.917956 8.070489 5.680443 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528763 0.000000 44 H 4.485547 5.967386 4.507333 0.000000 45 H 4.552389 7.169371 6.066998 1.778024 0.000000 46 H 3.522396 6.479080 6.126360 4.755360 4.377987 47 H 4.895803 6.910304 6.019840 4.914846 4.848755 48 H 3.518345 5.183174 4.621485 4.442040 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868299750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000002 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1618 1399. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000193 -0.000002871 -0.000001245 2 9 -0.000001082 -0.000001245 -0.000000288 3 9 0.000000936 0.000002838 0.000000889 4 8 0.000000520 0.000000923 0.000000253 5 7 -0.000002465 0.000000852 0.000000709 6 7 -0.000001809 0.000001442 0.000001276 7 7 -0.000003126 0.000001998 0.000001800 8 7 0.000000576 -0.000000940 -0.000000538 9 7 0.000001194 0.000001298 0.000000082 10 6 -0.000002311 0.000002262 0.000001467 11 6 -0.000002510 0.000001091 0.000001158 12 6 -0.000001127 -0.000000457 0.000000093 13 6 -0.000000317 0.000000001 0.000000188 14 6 0.000000845 -0.000000928 -0.000000497 15 6 0.000001688 -0.000000962 -0.000000824 16 6 0.000000101 -0.000001524 -0.000000708 17 6 0.000000180 -0.000002600 -0.000001092 18 6 0.000000470 -0.000001471 -0.000000673 19 6 0.000001263 0.000000781 0.000000094 20 6 0.000000577 -0.000000870 -0.000000455 21 6 0.000000290 -0.000001429 -0.000000703 22 6 0.000000370 -0.000000774 -0.000000583 23 6 0.000000963 0.000000199 -0.000000064 24 6 0.000001165 0.000000822 -0.000000200 25 6 0.000001326 0.000000101 -0.000000202 26 6 0.000000131 0.000000312 0.000000052 27 6 0.000000518 0.000001349 0.000000529 28 6 0.000000449 0.000001825 0.000000560 29 6 0.000000146 0.000001148 0.000000387 30 6 -0.000000429 0.000000034 0.000000201 31 6 -0.000000502 -0.000000205 -0.000000110 32 1 -0.000002741 0.000002892 0.000001968 33 1 -0.000002464 0.000000836 0.000001078 34 1 0.000000492 0.000000521 0.000000042 35 1 0.000000086 -0.000001740 -0.000000715 36 1 0.000000071 -0.000003251 -0.000001319 37 1 -0.000000262 -0.000002146 -0.000000806 38 1 0.000000082 -0.000001206 -0.000000500 39 1 0.000001847 0.000001529 0.000000149 40 1 0.000001511 0.000000551 -0.000000202 41 1 0.000000812 0.000002006 0.000000608 42 1 0.000000107 0.000001431 0.000000591 43 1 -0.000000859 -0.000000483 0.000000046 44 1 -0.000001872 -0.000000888 0.000000101 45 1 -0.000001477 -0.000000562 0.000000223 46 1 0.000002235 -0.000000168 -0.000000710 47 1 0.000002267 -0.000001645 -0.000001284 48 1 0.000001940 -0.000000681 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003251 RMS 0.000001229 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 0.000000072 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 82 DE= -2.00D-11 DEPred=-4.51D-11 R= 4.44D-01 Trust test= 4.44D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00133 0.00271 0.00308 0.00370 0.00556 Eigenvalues --- 0.00724 0.00918 0.01035 0.01355 0.01643 Eigenvalues --- 0.01753 0.01811 0.01924 0.02077 0.02102 Eigenvalues --- 0.02149 0.02157 0.02173 0.02197 0.02202 Eigenvalues --- 0.02210 0.02211 0.02220 0.02233 0.02245 Eigenvalues --- 0.02255 0.02257 0.02272 0.02299 0.02391 Eigenvalues --- 0.02494 0.02732 0.02836 0.03657 0.04515 Eigenvalues --- 0.04885 0.04960 0.05141 0.05450 0.05556 Eigenvalues --- 0.05663 0.05966 0.06724 0.07039 0.07473 Eigenvalues --- 0.07772 0.08537 0.08667 0.09420 0.12649 Eigenvalues --- 0.14446 0.15481 0.15583 0.15875 0.15968 Eigenvalues --- 0.15979 0.15986 0.15991 0.16000 0.16002 Eigenvalues --- 0.16010 0.16028 0.16198 0.17656 0.18126 Eigenvalues --- 0.19141 0.20011 0.20567 0.21804 0.22018 Eigenvalues --- 0.22401 0.22891 0.23157 0.23391 0.23981 Eigenvalues --- 0.24093 0.24653 0.24782 0.24882 0.24980 Eigenvalues --- 0.25075 0.25236 0.25929 0.26608 0.27029 Eigenvalues --- 0.27793 0.29297 0.30268 0.30729 0.31251 Eigenvalues --- 0.33277 0.33756 0.34286 0.34481 0.34628 Eigenvalues --- 0.34667 0.34774 0.34968 0.35378 0.35491 Eigenvalues --- 0.35496 0.35530 0.35551 0.35574 0.35615 Eigenvalues --- 0.35765 0.35992 0.36162 0.36463 0.37372 Eigenvalues --- 0.38564 0.39615 0.39756 0.42039 0.42525 Eigenvalues --- 0.42983 0.43898 0.45745 0.45919 0.46243 Eigenvalues --- 0.46693 0.46823 0.47072 0.47324 0.47551 Eigenvalues --- 0.48092 0.49641 0.50073 0.51325 0.52620 Eigenvalues --- 0.52956 0.53687 0.54119 0.56158 0.60006 Eigenvalues --- 0.64745 0.67903 1.29417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.15931913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64662 0.35338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 0.00000 -0.00000 2.84720 R25 2.06541 0.00000 -0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 -0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 -0.00000 0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 -0.00000 0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 -0.00000 0.00000 -0.00000 1.91820 A20 1.90416 0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 0.00000 -0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 -0.00000 0.00000 0.00000 1.92731 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 -0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 -0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 -0.00000 0.00000 -0.00000 2.09080 A50 2.08177 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10521 -0.00000 -0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 -0.00000 0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 0.00000 2.07959 A54 2.08632 0.00000 -0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 -0.00000 -0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 0.00000 -0.00000 0.00000 -0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 -0.00000 0.00000 0.00000 2.08654 A61 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 -0.00000 0.00000 2.10284 A63 2.10475 -0.00000 -0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 -0.00000 0.00000 -0.00000 2.08374 A65 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 -0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 -0.00000 -0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 -0.00000 -0.00000 -0.00000 2.06788 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0.00001 -0.88045 D7 -2.97873 0.00000 0.00000 0.00000 0.00001 -2.97872 D8 0.00615 -0.00000 -0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 -0.00000 -0.00000 -0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D12 -3.07936 -0.00000 0.00000 0.00000 0.00000 -3.07936 D13 0.07107 0.00000 0.00000 0.00000 0.00000 0.07107 D14 -1.57114 0.00000 0.00000 0.00000 0.00001 -1.57113 D15 2.57387 0.00000 0.00000 0.00000 0.00001 2.57387 D16 0.52130 0.00000 0.00000 0.00000 0.00001 0.52131 D17 1.49399 0.00000 0.00000 0.00000 0.00000 1.49399 D18 -0.64419 0.00000 0.00000 0.00000 0.00000 -0.64419 D19 -2.69676 0.00000 0.00000 0.00000 0.00000 -2.69675 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00498 0.00000 0.00000 0.00000 0.00000 0.00498 D25 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3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 -0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 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 0.000014 0.000004 NO Predicted change in Energy=-1.624276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962966 7.948315 6.665648 2 9 0 -2.010526 10.803493 2.889466 3 9 0 2.351582 9.527643 -0.056471 4 8 0 1.107005 8.410733 4.443505 5 7 0 1.133759 11.171693 5.057069 6 7 0 2.183346 10.902701 5.859231 7 7 0 2.699758 12.558009 4.411450 8 7 0 -0.483233 7.355962 6.490841 9 7 0 3.712841 4.223766 12.038457 10 6 0 3.095149 11.758147 5.437193 11 6 0 1.460177 12.154678 4.198907 12 6 0 -0.086816 10.393300 5.138227 13 6 0 -0.044896 9.172977 4.183262 14 6 0 -1.330330 8.308391 4.366556 15 6 0 -1.303937 7.079808 3.447393 16 6 0 -1.463454 7.861276 5.799186 17 6 0 -2.194617 7.256417 8.036313 18 6 0 -0.876042 7.013181 7.769887 19 6 0 2.938080 4.697203 11.319817 20 6 0 0.107405 6.424092 8.696802 21 6 0 -0.143055 6.371270 10.074290 22 6 0 0.779553 5.802808 10.938208 23 6 0 1.975702 5.284887 10.427236 24 6 0 2.242340 5.339673 9.054889 25 6 0 1.310079 5.907227 8.199056 26 6 0 0.061692 9.664239 2.744580 27 6 0 1.175936 9.352364 1.966552 28 6 0 1.266818 9.841257 0.672424 29 6 0 0.287969 10.639852 0.103562 30 6 0 -0.828559 10.956999 0.870742 31 6 0 -0.919291 10.467352 2.162871 32 1 0 4.076011 11.811317 5.887864 33 1 0 0.771413 12.538898 3.458872 34 1 0 0.972242 7.973965 5.304234 35 1 0 -2.195428 8.928855 4.119157 36 1 0 -2.751098 7.052137 8.938950 37 1 0 -1.057154 6.791637 10.479499 38 1 0 0.584292 5.765057 12.003819 39 1 0 3.171265 4.936955 8.667234 40 1 0 1.505694 5.947109 7.133795 41 1 0 1.965941 8.735295 2.374554 42 1 0 0.401513 11.001124 -0.911383 43 1 0 -1.627579 11.577900 0.483165 44 1 0 -0.935367 11.038206 4.904211 45 1 0 -0.170924 10.053453 6.171987 46 1 0 -0.416204 6.479061 3.655977 47 1 0 -2.191977 6.465905 3.611661 48 1 0 -1.283468 7.386419 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828947 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660087 4.226031 4.800651 0.000000 5 N 5.455350 3.836744 5.507657 2.828441 0.000000 6 N 5.988592 5.139836 6.075740 3.061486 1.348130 7 N 7.641801 5.251813 5.409867 4.442723 2.188846 8 N 2.555487 5.214211 7.457860 2.798746 4.385222 9 N 9.343754 12.639374 13.276725 9.055626 10.181608 10 C 7.261176 5.785344 5.975650 4.018124 2.082180 11 C 6.583502 3.947926 5.079779 3.768512 1.345083 12 C 4.072248 2.987615 5.803451 2.416283 1.449926 13 C 4.022085 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882706 2.440696 3.840188 15 C 3.723419 3.830976 5.624214 2.928522 5.027618 16 C 1.734033 4.174015 7.184706 2.957538 4.272601 17 C 1.716917 6.253453 9.556127 5.014122 5.939981 18 C 2.539502 6.282677 8.831306 4.117091 5.356483 19 C 8.188612 11.525897 12.373241 8.026631 9.186764 20 C 3.984472 7.575614 9.554484 4.799633 6.069661 21 C 4.696574 8.646025 10.900378 6.117826 7.060229 22 C 6.071607 9.877937 11.714463 7.006401 7.971085 23 C 6.755282 10.156919 11.315935 6.806657 8.012619 24 C 6.293543 9.271064 10.028355 5.655550 7.157093 25 C 4.977579 7.949314 9.074463 4.518069 6.133334 26 C 5.240965 2.369173 3.620518 2.355908 2.961309 27 C 6.417427 3.620924 2.346378 2.650796 3.586507 28 C 7.575819 4.072120 1.344007 4.036458 4.583980 29 C 7.802174 3.615401 2.349706 4.947211 5.053260 30 C 6.869411 2.344325 3.607781 4.795260 4.628403 31 C 5.549518 1.353413 4.062899 3.679246 3.617663 32 H 8.066903 6.859449 6.597267 4.739741 3.123490 33 H 6.730709 3.327918 4.891036 4.257214 2.134192 34 H 4.164128 4.768044 5.749232 0.974567 3.211331 35 H 2.834641 2.249577 6.202397 3.358529 4.122316 36 H 2.452738 7.156631 10.634053 6.077809 6.865265 37 H 4.417633 8.637853 11.406660 6.613492 7.306692 38 H 6.770947 10.732677 12.756605 8.026903 8.819919 39 H 7.120633 9.728814 9.891882 5.845356 7.487101 40 H 4.918629 7.345924 8.076861 3.669612 5.634484 41 H 6.582321 4.511638 2.585811 2.263553 3.718125 42 H 8.834634 4.505935 2.589361 5.990215 6.015621 43 H 7.292479 2.556686 4.508712 5.761354 5.358226 44 H 4.094050 2.295703 6.139561 3.359635 2.079055 45 H 3.531403 3.836879 6.740416 2.705416 2.048341 46 H 4.207473 4.672271 5.544075 2.582968 5.136754 47 H 3.481207 4.401041 6.593434 3.918878 5.940890 48 H 4.619404 3.527798 4.881478 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482069 6.443337 0.000000 9 N 9.226612 11.342714 7.628482 0.000000 10 C 1.319579 1.359508 5.770115 10.036190 0.000000 11 C 2.201611 1.320761 5.661933 11.376836 2.088952 12 C 2.435769 3.602661 3.348453 10.005684 3.475211 13 C 3.281140 4.363901 2.969614 10.015955 4.256211 14 C 4.615674 5.856866 2.477354 10.048672 5.712438 15 C 5.708994 6.853441 3.164236 10.350431 6.722955 16 C 4.749002 6.427864 1.301753 8.885607 6.008120 17 C 6.099315 8.074739 2.308079 7.753205 7.416376 18 C 5.304604 7.403415 1.381215 6.859983 6.612603 19 C 8.300352 10.467789 6.487942 1.157947 9.191674 20 C 5.693793 7.918931 2.466475 5.385839 6.928478 21 C 6.611561 8.855793 3.731815 4.830907 7.810703 22 C 7.333182 9.587413 4.877088 3.508290 8.431442 23 C 7.243592 9.466374 5.082413 2.596086 8.249654 24 C 6.415839 8.595063 4.250706 3.508462 7.416995 25 C 5.584993 7.778821 2.869286 4.832008 6.711753 26 C 3.966895 4.255791 4.433910 11.371270 4.564700 27 C 4.309451 4.309956 5.216096 11.583681 4.638591 28 C 5.373048 4.838840 6.564552 12.912239 5.451631 29 C 6.065415 5.296598 7.223297 13.976323 6.130128 30 C 5.827481 5.248702 6.683729 13.808642 6.073698 31 C 4.845509 4.745995 5.348104 12.568460 5.338826 32 H 2.099663 2.152073 6.403162 9.774078 1.080750 33 H 3.229925 2.150880 6.134314 12.304580 3.150092 34 H 3.217497 4.979441 1.976960 8.180747 4.341019 35 H 5.108580 6.100741 3.321218 10.943529 6.142664 36 H 6.975690 8.973556 3.350934 7.706435 8.281753 37 H 6.982018 9.175328 4.069059 5.637124 8.205650 38 H 8.167517 10.404973 5.836396 3.487778 9.238079 39 H 6.667157 8.741537 4.893223 3.488135 7.547689 40 H 5.161552 7.248513 2.520731 5.647753 6.258833 41 H 4.109487 4.393242 4.984459 10.807246 4.448877 42 H 7.001844 6.003197 8.298368 14.986521 6.937808 43 H 6.624284 5.926035 7.431451 14.701297 6.846828 44 H 3.264475 3.970737 4.034941 10.905957 4.128856 45 H 2.522226 4.196797 2.734166 9.136977 3.756746 46 H 5.583958 6.872668 2.968148 9.612562 6.585673 47 H 6.624212 7.853818 3.464344 10.531142 7.700266 48 H 6.029490 6.830850 4.169257 11.308424 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956881 2.518745 1.506673 2.483358 17 C 7.216382 4.762537 4.810458 3.914174 4.677894 18 C 6.681677 4.355883 4.268419 3.669688 4.344133 19 C 10.416597 8.933509 8.936505 8.922324 9.254544 20 C 7.409498 5.334397 5.286928 4.936466 5.475230 21 C 8.398707 6.367464 6.524064 6.143313 6.765016 22 C 9.285886 7.447348 7.593883 7.342763 7.879339 23 C 9.287189 7.636981 7.628058 7.536795 7.918080 24 C 8.404559 6.804730 6.607451 6.599827 6.859166 25 C 7.419863 5.607570 5.350485 5.236928 5.548544 26 C 3.205170 2.506618 1.523976 2.531176 3.006354 27 C 3.594046 3.568980 2.537009 3.623710 3.675210 28 C 4.222012 4.698987 3.806990 4.768801 4.683464 29 C 4.521130 5.054612 4.348157 5.121300 5.137050 30 C 4.213008 4.367994 3.843130 4.414477 4.679500 31 C 3.557299 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181542 6.619169 7.568812 33 H 1.081515 2.856638 3.538435 4.810240 5.840280 34 H 4.351803 2.646194 1.931004 2.508569 3.070565 35 H 4.876038 2.762127 2.165293 1.092967 2.159861 36 H 8.138720 5.719026 5.868395 4.950106 5.679106 37 H 8.633945 6.514808 6.807206 6.304225 7.042334 38 H 10.124776 8.307068 8.554000 8.274184 8.860385 39 H 8.659635 7.269159 6.956549 7.080026 7.201805 40 H 6.866553 5.127085 4.638556 4.612624 4.771436 41 H 3.908483 3.821085 2.739791 3.875013 3.818864 42 H 5.344766 6.099648 5.431097 6.173065 6.106079 43 H 4.865558 5.044486 4.688204 5.085152 5.396686 44 H 2.735434 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002350 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758949 2.487257 3.722055 1.400473 26 C 3.861005 6.236262 5.758572 10.318902 6.777137 27 C 4.886595 7.252284 6.584914 10.595247 7.417062 28 C 6.136644 8.537552 7.934976 11.942420 8.798403 29 C 6.574808 8.974375 8.560386 12.966979 9.573349 30 C 5.854584 8.179598 7.946959 12.749737 9.092331 31 C 4.506720 6.814241 6.585726 11.490152 7.752051 32 H 6.804143 8.042620 7.147513 9.022839 7.256870 33 H 5.687868 7.593083 7.199479 11.312873 8.078841 34 H 2.488029 4.243598 3.227801 7.126635 3.828781 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818147 2.734777 2.724680 4.588538 2.160855 38 H 6.861842 5.068294 4.649363 2.673665 3.405600 39 H 6.185303 5.879682 4.636447 2.673585 3.405832 40 H 3.776381 4.027546 2.685850 4.597475 2.150748 41 H 4.924709 7.180031 6.336573 9.862503 6.983311 42 H 7.639927 10.041115 9.638479 13.991993 10.646734 43 H 6.488475 8.720481 8.631210 13.624327 9.850672 44 H 3.342565 5.069290 4.941300 9.816920 6.063099 45 H 2.572014 3.923577 3.506241 8.053290 4.429945 46 H 2.756918 4.791073 4.173846 8.553402 5.068245 47 H 2.695008 4.494714 4.395684 9.426636 5.581000 48 H 3.437686 5.711740 5.399020 10.228905 6.520752 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038047 9.086336 9.047948 7.954689 6.739801 27 C 8.738540 9.656453 9.421633 8.214829 7.122575 28 C 10.120456 11.042319 10.789781 9.564602 8.492859 29 C 10.854584 11.875530 11.751695 10.584786 9.432893 30 C 10.305538 11.423904 11.461383 10.390622 9.153041 31 C 8.942649 10.082191 10.175394 9.153628 7.886720 32 H 8.057344 8.513212 8.222621 7.434687 6.917389 33 H 9.090635 10.065557 10.130602 9.236226 8.169368 34 H 5.154216 6.040920 5.872241 4.756054 3.572889 35 H 6.798315 8.069829 8.394563 7.545691 6.169635 36 H 2.924802 4.245392 5.261255 5.280189 4.283856 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326008 9.129248 8.760770 7.498900 6.507914 42 H 11.933864 12.945200 12.795223 11.608929 10.477280 43 H 11.013741 12.184166 12.307323 11.285663 10.016055 44 H 7.009834 8.170647 8.489924 7.732996 6.498075 45 H 5.365372 6.456644 6.741985 6.029484 4.847016 46 H 6.425027 7.410671 7.279919 6.124893 4.893528 47 H 6.780310 7.933976 8.075668 7.110576 5.798337 48 H 7.825461 8.926269 8.915590 7.805029 6.523239 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532173 5.462011 6.242876 7.012826 7.067969 33 H 3.045913 3.541844 3.909858 3.885640 3.429393 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287323 8.326283 9.605118 10.008582 9.167338 37 H 8.326622 9.165931 10.529945 11.148013 10.475243 38 H 10.060330 10.675465 12.061582 12.863419 12.365186 39 H 8.191122 8.268997 9.570584 10.685172 10.631312 40 H 5.930211 6.197169 7.547898 8.539840 8.353057 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970057 4.035700 45 H 3.457270 4.471157 5.688349 6.113937 5.417756 46 H 3.347295 3.693906 4.799845 5.516130 5.289565 47 H 4.007517 4.730843 5.656446 5.989886 5.435207 48 H 2.667807 3.178176 3.938527 4.280685 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374547 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969837 4.927911 0.000000 35 H 2.796883 7.125157 4.719166 3.514307 0.000000 36 H 7.806053 8.863879 8.517270 5.284334 5.202043 37 H 9.093744 8.522305 9.255478 5.683284 6.805683 38 H 11.009841 9.281933 10.905781 7.065000 8.938924 39 H 9.467030 7.469960 9.522387 5.036754 8.088366 40 H 7.143055 6.522868 7.582606 2.782087 5.628247 41 H 3.371854 5.124222 4.131591 3.185920 4.516426 42 H 3.388285 7.770978 4.647656 6.937098 6.028659 43 H 2.134573 7.861056 3.941258 6.556686 4.534350 44 H 2.800192 5.165190 2.693358 3.631606 2.579423 45 H 4.099314 4.605135 3.798214 2.526676 3.094745 46 H 4.288231 7.320811 6.178262 2.622837 3.062951 47 H 4.441881 8.546473 6.759162 3.892471 2.514694 48 H 3.111371 7.776529 5.647429 3.724590 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304474 0.000000 38 H 4.709016 2.464095 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753941 4.298274 4.959764 2.479107 0.000000 41 H 8.256802 8.866062 10.171235 7.448356 5.534996 42 H 11.070796 12.231095 13.937441 11.670286 9.564893 43 H 9.656352 11.097766 13.092250 11.580589 9.260350 44 H 5.955228 7.009424 8.973289 8.261358 6.070346 45 H 4.829211 5.475354 7.278115 6.601138 4.538522 46 H 5.804305 6.860684 8.437848 6.353009 4.008976 47 H 5.388533 6.968581 8.867197 7.527341 5.132967 48 H 6.710724 8.105306 9.917952 8.070475 5.680430 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522393 6.479081 6.126363 4.755358 4.377985 47 H 4.895800 6.910307 6.019844 4.914844 4.848755 48 H 3.518342 5.183176 4.621490 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867214916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000002 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3593 3348. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2399 2204. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000012 -0.000002939 -0.000001204 2 9 -0.000000986 -0.000001314 -0.000000253 3 9 0.000000989 0.000002819 0.000000889 4 8 0.000000400 0.000000837 0.000000223 5 7 -0.000001992 0.000000706 0.000000896 6 7 -0.000002057 0.000001423 0.000001150 7 7 -0.000002847 0.000002120 0.000001589 8 7 0.000000631 -0.000000817 -0.000000465 9 7 0.000001278 0.000001308 0.000000151 10 6 -0.000002629 0.000002195 0.000001619 11 6 -0.000002450 0.000001173 0.000001148 12 6 -0.000001377 -0.000000229 0.000000274 13 6 -0.000000068 -0.000000063 0.000000017 14 6 0.000000514 -0.000001071 -0.000000607 15 6 0.000001816 -0.000000884 -0.000000866 16 6 0.000000459 -0.000001533 -0.000000718 17 6 0.000000191 -0.000002614 -0.000001116 18 6 0.000000462 -0.000001475 -0.000000759 19 6 0.000001343 0.000000650 0.000000191 20 6 0.000000614 -0.000000890 -0.000000526 21 6 0.000000189 -0.000001396 -0.000000665 22 6 0.000000223 -0.000000799 -0.000000395 23 6 0.000000906 0.000000282 -0.000000235 24 6 0.000001423 0.000000783 -0.000000238 25 6 0.000001160 0.000000221 -0.000000259 26 6 -0.000000053 0.000000381 0.000000172 27 6 0.000000473 0.000001442 0.000000448 28 6 0.000000540 0.000001791 0.000000564 29 6 0.000000039 0.000001126 0.000000470 30 6 -0.000000450 0.000000079 0.000000142 31 6 -0.000000462 -0.000000286 -0.000000004 32 1 -0.000002775 0.000002902 0.000001940 33 1 -0.000002580 0.000000788 0.000001007 34 1 0.000000499 0.000000544 0.000000100 35 1 0.000000114 -0.000001727 -0.000000740 36 1 0.000000037 -0.000003232 -0.000001338 37 1 -0.000000251 -0.000002252 -0.000000838 38 1 0.000000066 -0.000001264 -0.000000498 39 1 0.000001861 0.000001589 0.000000157 40 1 0.000001529 0.000000593 -0.000000158 41 1 0.000000842 0.000001972 0.000000579 42 1 0.000000102 0.000001447 0.000000559 43 1 -0.000000810 -0.000000482 0.000000028 44 1 -0.000001837 -0.000000892 0.000000135 45 1 -0.000001466 -0.000000569 0.000000159 46 1 0.000002227 -0.000000210 -0.000000686 47 1 0.000002249 -0.000001613 -0.000001271 48 1 0.000001905 -0.000000617 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000059 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 83 DE= 9.55D-12 DEPred=-1.62D-11 R=-5.88D-01 Trust test=-5.88D-01 RLast= 4.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00141 0.00281 0.00323 0.00396 0.00688 Eigenvalues --- 0.00753 0.00984 0.01133 0.01376 0.01638 Eigenvalues --- 0.01747 0.01808 0.01924 0.02076 0.02102 Eigenvalues --- 0.02148 0.02156 0.02173 0.02194 0.02202 Eigenvalues --- 0.02210 0.02213 0.02222 0.02233 0.02243 Eigenvalues --- 0.02257 0.02264 0.02290 0.02315 0.02380 Eigenvalues --- 0.02495 0.02778 0.02841 0.03648 0.04466 Eigenvalues --- 0.04655 0.05024 0.05234 0.05500 0.05544 Eigenvalues --- 0.05667 0.05957 0.06698 0.06977 0.07798 Eigenvalues --- 0.07885 0.08515 0.08677 0.09491 0.12454 Eigenvalues --- 0.13360 0.15471 0.15734 0.15832 0.15973 Eigenvalues --- 0.15979 0.15987 0.15995 0.16000 0.16002 Eigenvalues --- 0.16012 0.16030 0.16206 0.17564 0.17871 Eigenvalues --- 0.19282 0.20143 0.20717 0.21835 0.22034 Eigenvalues --- 0.22528 0.22866 0.23269 0.23378 0.23997 Eigenvalues --- 0.24077 0.24648 0.24793 0.24896 0.24985 Eigenvalues --- 0.25060 0.25237 0.25914 0.26593 0.27016 Eigenvalues --- 0.27990 0.29334 0.30379 0.30648 0.31522 Eigenvalues --- 0.33250 0.33647 0.34266 0.34527 0.34640 Eigenvalues --- 0.34721 0.34747 0.34973 0.35385 0.35490 Eigenvalues --- 0.35499 0.35528 0.35551 0.35561 0.35639 Eigenvalues --- 0.35769 0.35978 0.36201 0.36448 0.38366 Eigenvalues --- 0.38407 0.39586 0.39790 0.42059 0.42492 Eigenvalues --- 0.42809 0.43867 0.45638 0.45893 0.46230 Eigenvalues --- 0.46634 0.46998 0.47203 0.47354 0.47657 Eigenvalues --- 0.48097 0.49692 0.50185 0.52364 0.52727 Eigenvalues --- 0.53658 0.53967 0.55142 0.56245 0.59979 Eigenvalues --- 0.64429 0.67359 1.29251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-7.35730536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40652420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14318 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90216 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90417 A21 1.91242 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.767370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962994 7.948248 6.665626 2 9 0 -2.010515 10.803525 2.889484 3 9 0 2.351556 9.527626 -0.056488 4 8 0 1.106991 8.410704 4.443488 5 7 0 1.133790 11.171658 5.057074 6 7 0 2.183376 10.902644 5.859232 7 7 0 2.699804 12.557964 4.411473 8 7 0 -0.483242 7.355972 6.490841 9 7 0 3.712872 4.223866 12.038478 10 6 0 3.095189 11.758085 5.437204 11 6 0 1.460218 12.154650 4.198927 12 6 0 -0.086798 10.393284 5.138230 13 6 0 -0.044902 9.172968 4.183258 14 6 0 -1.330346 8.308398 4.366555 15 6 0 -1.303981 7.079823 3.447381 16 6 0 -1.463468 7.861266 5.799180 17 6 0 -2.194642 7.256352 8.036290 18 6 0 -0.876055 7.013162 7.769877 19 6 0 2.938104 4.697282 11.319833 20 6 0 0.107400 6.424096 8.696797 21 6 0 -0.143084 6.371232 10.074279 22 6 0 0.779533 5.802795 10.938203 23 6 0 1.975716 5.284940 10.427244 24 6 0 2.242378 5.339769 9.054903 25 6 0 1.310108 5.907298 8.199065 26 6 0 0.061685 9.664237 2.744578 27 6 0 1.175920 9.352350 1.966541 28 6 0 1.266801 9.841252 0.672417 29 6 0 0.287964 10.639868 0.103566 30 6 0 -0.828555 10.957027 0.870755 31 6 0 -0.919288 10.467371 2.162881 32 1 0 4.076052 11.811238 5.887873 33 1 0 0.771459 12.538889 3.458895 34 1 0 0.972232 7.973946 5.304222 35 1 0 -2.195437 8.928878 4.119170 36 1 0 -2.751127 7.052045 8.938918 37 1 0 -1.057210 6.791549 10.479480 38 1 0 0.584253 5.765012 12.003810 39 1 0 3.171330 4.937103 8.667259 40 1 0 1.505744 5.947212 7.133808 41 1 0 1.965917 8.735265 2.374534 42 1 0 0.401507 11.001146 -0.911376 43 1 0 -1.627568 11.577943 0.483187 44 1 0 -0.935337 11.038207 4.904214 45 1 0 -0.170912 10.053435 6.171988 46 1 0 -0.416254 6.479061 3.655950 47 1 0 -2.192028 6.465930 3.611653 48 1 0 -1.283517 7.386440 2.399204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828982 0.000000 3 F 8.713534 5.416118 0.000000 4 O 4.660101 4.226034 4.800650 0.000000 5 N 5.455405 3.836746 5.507660 2.828440 0.000000 6 N 5.988643 5.139839 6.075747 3.061486 1.348130 7 N 7.641856 5.251819 5.409889 4.442728 2.188845 8 N 2.555486 5.214207 7.457860 2.798742 4.385195 9 N 9.343755 12.639350 13.276718 9.055612 10.181527 10 C 7.261229 5.785349 5.975666 4.018128 2.082182 11 C 6.583557 3.947932 5.079793 3.768516 1.345082 12 C 4.072301 2.987614 5.803450 2.416283 1.449927 13 C 4.022108 2.862901 4.883056 1.405568 2.479442 14 C 2.842705 2.978259 5.882706 2.440696 3.840187 15 C 3.723384 3.830978 5.624214 2.928525 5.027619 16 C 1.734033 4.174024 7.184707 2.957541 4.272606 17 C 1.716917 6.253474 9.556131 5.014133 5.940017 18 C 2.539502 6.282681 8.831307 4.117094 5.356479 19 C 8.188613 11.525876 12.373235 8.026618 9.186688 20 C 3.984472 7.575608 9.554482 4.799629 6.069630 21 C 4.696572 8.646028 10.900389 6.117838 7.060229 22 C 6.071606 9.877932 11.714472 7.006407 7.971064 23 C 6.755282 10.156901 11.315930 6.806646 8.012554 24 C 6.293544 9.271037 10.028336 5.655520 7.156992 25 C 4.977581 7.949291 9.074444 4.518037 6.133244 26 C 5.240984 2.369174 3.620517 2.355908 2.961311 27 C 6.417437 3.620925 2.346378 2.650794 3.586510 28 C 7.575828 4.072119 1.344008 4.036456 4.583982 29 C 7.802190 3.615401 2.349705 4.947211 5.053263 30 C 6.869432 2.344324 3.607780 4.795260 4.628405 31 C 5.549542 1.353413 4.062898 3.679246 3.617665 32 H 8.066955 6.859455 6.597287 4.739747 3.123491 33 H 6.730768 3.327927 4.891046 4.257219 2.134193 34 H 4.164142 4.768045 5.749232 0.974567 3.211316 35 H 2.834645 2.249583 6.202400 3.358530 4.122315 36 H 2.452738 7.156658 10.634058 6.077822 6.865311 37 H 4.417629 8.637869 11.406683 6.613519 7.306731 38 H 6.770945 10.732678 12.756622 8.026918 8.819918 39 H 7.120636 9.728777 9.891849 5.845309 7.486968 40 H 4.918633 7.345892 8.076826 3.669553 5.634360 41 H 6.582326 4.511639 2.585812 2.263551 3.718127 42 H 8.834648 4.505934 2.589360 5.990214 6.015623 43 H 7.292502 2.556684 4.508712 5.761354 5.358228 44 H 4.094118 2.295696 6.139551 3.359634 2.079053 45 H 3.531460 3.836875 6.740418 2.705423 2.048342 46 H 4.207439 4.672272 5.544070 2.582970 5.136755 47 H 3.481150 4.401046 6.593435 3.918881 5.940891 48 H 4.619374 3.527799 4.881481 3.307982 5.218766 6 7 8 9 10 6 N 0.000000 7 N 2.258935 0.000000 8 N 4.482038 6.443312 0.000000 9 N 9.226512 11.342606 7.628482 0.000000 10 C 1.319579 1.359507 5.770088 10.036075 0.000000 11 C 2.201611 1.320762 5.661909 11.376746 2.088953 12 C 2.435771 3.602661 3.348431 10.005631 3.475213 13 C 3.281141 4.363907 2.969605 10.015935 4.256216 14 C 4.615673 5.856870 2.477356 10.048675 5.712441 15 C 5.708996 6.853451 3.164257 10.350471 6.722962 16 C 4.749006 6.427872 1.301753 8.885607 6.008126 17 C 6.099349 8.074774 2.308079 7.753206 7.416411 18 C 5.304597 7.403409 1.381215 6.859984 6.612596 19 C 8.300259 10.467690 6.487943 1.157946 9.191569 20 C 5.693755 7.918895 2.466474 5.385840 6.928439 21 C 6.611561 8.855791 3.731816 4.830907 7.810701 22 C 7.333157 9.587385 4.877088 3.508290 8.431413 23 C 7.243512 9.466292 5.082413 2.596086 8.249565 24 C 6.415714 8.594942 4.250705 3.508463 7.416860 25 C 5.584881 7.778719 2.869284 4.832009 6.711639 26 C 3.966899 4.255803 4.433905 11.371252 4.564710 27 C 4.309457 4.309973 5.216093 11.583669 4.638604 28 C 5.373053 4.838859 6.564550 12.912228 5.451645 29 C 6.065420 5.296614 7.223296 13.976309 6.130139 30 C 5.827485 5.248714 6.683726 13.808622 6.073707 31 C 4.845512 4.746005 5.348100 12.568440 5.338834 32 H 2.099664 2.152073 6.403134 9.773948 1.080750 33 H 3.229926 2.150879 6.134296 12.304502 3.150092 34 H 3.217480 4.979430 1.976957 8.180734 4.341006 35 H 5.108578 6.100745 3.321215 10.943523 6.142666 36 H 6.975736 8.973603 3.350934 7.706436 8.281800 37 H 6.982062 9.175369 4.069061 5.637123 8.205696 38 H 8.167515 10.404967 5.836397 3.487777 9.238075 39 H 6.666990 8.741371 4.893222 3.488136 7.547506 40 H 5.161399 7.248374 2.520729 5.647754 6.258677 41 H 4.109493 4.393260 4.984456 10.807237 4.448892 42 H 7.001849 6.003213 8.298367 14.986507 6.937820 43 H 6.624287 5.926046 7.431448 14.701275 6.846836 44 H 3.264476 3.970731 4.034926 10.905907 4.128855 45 H 2.522230 4.196795 2.734140 9.136923 3.756748 46 H 5.583960 6.872676 2.968175 9.612615 6.585680 47 H 6.624213 7.853827 3.464368 10.531195 7.700272 48 H 6.029496 6.830865 4.169275 11.308465 6.893024 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340069 1.550129 0.000000 14 C 4.754892 2.547281 1.559950 0.000000 15 C 5.827477 3.914017 2.551088 1.534592 0.000000 16 C 5.435246 2.956888 2.518749 1.506673 2.483355 17 C 7.216417 4.762572 4.810473 3.914174 4.677876 18 C 6.681673 4.355883 4.268421 3.669689 4.344139 19 C 10.416516 8.933459 8.936487 8.922326 9.254582 20 C 7.409467 5.334376 5.286920 4.936467 5.475249 21 C 8.398706 6.367468 6.524070 6.143315 6.765025 22 C 9.285862 7.447336 7.593882 7.342765 7.879356 23 C 9.287120 7.636938 7.628042 7.536796 7.918113 24 C 8.404457 6.804661 6.607419 6.599828 6.859210 25 C 7.419774 5.607507 5.350454 5.236928 5.548583 26 C 3.205180 2.506616 1.523977 2.531177 3.006355 27 C 3.594059 3.568979 2.537009 3.623709 3.675210 28 C 4.222024 4.698984 3.806989 4.768801 4.683463 29 C 4.521141 5.054611 4.348158 5.121303 5.137052 30 C 4.213016 4.367991 3.843131 4.414481 4.679502 31 C 3.557308 3.090506 2.553812 3.112284 3.643269 32 H 3.132581 4.461153 5.181548 6.619172 7.568820 33 H 1.081515 2.856640 3.538442 4.810247 5.840289 34 H 4.351792 2.646185 1.931004 2.508574 3.070580 35 H 4.876042 2.762124 2.165293 1.092967 2.159861 36 H 8.138767 5.719069 5.868413 4.950106 5.679083 37 H 8.633982 6.514840 6.807227 6.304228 7.042330 38 H 10.124771 8.307069 8.554007 8.274187 8.860397 39 H 8.659497 7.269069 6.956505 7.080026 7.201860 40 H 6.866432 5.126995 4.638507 4.612624 4.771489 41 H 3.908495 3.821084 2.739791 3.875011 3.818864 42 H 5.344776 6.099646 5.431097 6.173068 6.106081 43 H 4.865566 5.044483 4.688205 5.085156 5.396687 44 H 2.735427 1.091195 2.189011 2.810154 4.234036 45 H 3.311897 1.091434 2.178566 2.765688 4.189236 46 H 6.002356 4.198432 2.770034 2.164947 1.092005 47 H 6.785671 4.710259 3.502133 2.169577 1.092006 48 H 5.788170 4.239753 2.812240 2.173170 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595729 2.535413 1.474233 4.227894 0.000000 21 C 4.715939 3.024190 2.501917 3.721187 1.401068 22 C 5.973099 4.402232 3.774156 2.455041 2.421090 23 C 6.315411 5.195673 4.263912 1.438140 2.789754 24 C 5.539944 4.939434 3.765124 2.454940 2.421185 25 C 4.155739 3.758951 2.487257 3.722056 1.400473 26 C 3.861009 6.236275 5.758574 10.318887 6.777131 27 C 4.886596 7.252292 6.584915 10.595235 7.417058 28 C 6.136645 8.537559 7.934977 11.942409 8.798400 29 C 6.574813 8.974386 8.560389 12.966966 9.573346 30 C 5.854590 8.179613 7.946962 12.749720 9.092327 31 C 4.506727 6.814257 6.585729 11.490134 7.752046 32 H 6.804148 8.042654 7.147505 9.022720 7.256828 33 H 5.687881 7.593121 7.199481 11.312802 8.078817 34 H 2.488035 4.243610 3.227805 7.126623 3.828777 35 H 2.120851 4.259245 4.328787 9.803530 5.703653 36 H 3.488675 1.079887 2.209992 6.601592 2.936685 37 H 4.818147 2.734771 2.724679 4.588538 2.160855 38 H 6.861842 5.068291 4.649362 2.673665 3.405600 39 H 6.185302 5.879685 4.636447 2.673586 3.405831 40 H 3.776381 4.027552 2.685852 4.597476 2.150748 41 H 4.924709 7.180035 6.336574 9.862496 6.983308 42 H 7.639931 10.041125 9.638482 13.991980 10.646731 43 H 6.488482 8.720497 8.631213 13.624307 9.850667 44 H 3.342579 5.069336 4.941308 9.816875 6.063085 45 H 2.572021 3.923617 3.506242 8.053239 4.429923 46 H 2.756916 4.791056 4.173857 8.553453 5.068272 47 H 2.695003 4.494684 4.395688 9.426686 5.581023 48 H 3.437685 5.711725 5.399026 10.228943 6.520769 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791679 2.429223 1.399083 0.000000 25 C 2.417319 2.792008 2.407311 1.386966 0.000000 26 C 8.038055 9.086337 9.047934 7.954662 6.739776 27 C 8.738549 9.656458 9.421623 8.214805 7.122551 28 C 10.120465 11.042324 10.789772 9.564579 8.492837 29 C 10.854592 11.875532 11.751684 10.584764 9.432873 30 C 10.305544 11.423903 11.461369 10.390597 9.153019 31 C 8.942654 10.082189 10.175379 9.153601 7.886697 32 H 8.057343 8.513181 8.222522 7.434538 6.917265 33 H 9.090637 10.065539 10.130543 9.236138 8.169293 34 H 5.154228 6.040924 5.872230 4.756024 3.572857 35 H 6.798311 8.069824 8.394558 7.545686 6.169630 36 H 2.924797 4.245389 5.261256 5.280192 4.283860 37 H 1.084657 2.135811 3.386922 3.876128 3.403879 38 H 2.149328 1.084011 2.156895 3.409730 3.875977 39 H 3.875793 3.409883 2.155930 1.084141 2.150495 40 H 3.397763 3.875778 3.392079 2.145279 1.083807 41 H 8.326020 9.129255 8.760763 7.498877 6.507890 42 H 11.933872 12.945203 12.795213 11.608907 10.477260 43 H 11.013745 12.184163 12.307307 11.285638 10.016033 44 H 7.009842 8.170639 8.489887 7.732935 6.498022 45 H 5.365376 6.456631 6.741940 6.029413 4.846949 46 H 6.425044 7.410699 7.279964 6.124950 4.893581 47 H 6.780315 7.933994 8.075711 7.110638 5.798394 48 H 7.825471 8.926287 8.915622 7.805071 6.523276 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403641 1.386377 0.000000 29 C 2.824536 2.432457 1.385461 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393322 1.384769 32 H 5.532184 5.462027 6.242893 7.012840 7.067978 33 H 3.045923 3.541855 3.909868 3.885650 3.429402 34 H 3.199681 3.616849 5.002721 5.884062 5.638904 35 H 2.743147 4.022336 4.969872 5.021936 4.066196 36 H 7.287338 8.326292 9.605126 10.008596 9.167356 37 H 8.326642 9.165953 10.529966 11.148033 10.475260 38 H 10.060338 10.675478 12.061594 12.863429 12.365191 39 H 8.191083 8.268959 9.570548 10.685137 10.631276 40 H 5.930170 6.197128 7.547861 8.539807 8.353025 41 H 2.150819 1.082288 2.146898 3.405927 3.873843 42 H 3.907533 3.405974 2.145342 1.083293 2.165870 43 H 3.410240 3.874681 3.380722 2.166416 1.083590 44 H 2.746975 3.991170 4.918355 4.970046 4.035688 45 H 3.457270 4.471159 5.688350 6.113936 5.417753 46 H 3.347293 3.693901 4.799840 5.516128 5.289563 47 H 4.007519 4.730844 5.656448 5.989891 5.435212 48 H 2.667810 3.178180 3.938530 4.280689 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374556 0.000000 33 H 2.971441 4.165302 0.000000 34 H 4.434303 4.969825 4.927905 0.000000 35 H 2.796889 7.125159 4.719176 3.514310 0.000000 36 H 7.806072 8.863925 8.517319 5.284346 5.202044 37 H 9.093762 8.522354 9.255515 5.683308 6.805680 38 H 11.009845 9.281929 10.905779 7.065012 8.938919 39 H 9.466993 7.469755 9.522267 5.036711 8.088360 40 H 7.143020 6.522702 7.582504 2.782026 5.628243 41 H 3.371854 5.124239 4.131600 3.185920 4.516427 42 H 3.388285 7.770992 4.647665 6.937098 6.028666 43 H 2.134573 7.861065 3.941267 6.556686 4.534357 44 H 2.800181 5.165190 2.693352 3.631601 2.579421 45 H 4.099311 4.605139 3.798213 2.526672 3.094737 46 H 4.288230 7.320819 6.178268 2.622856 3.062951 47 H 4.441885 8.546480 6.759173 3.892486 2.514696 48 H 3.111374 7.776543 5.647442 3.724607 2.483746 36 37 38 39 40 36 H 0.000000 37 H 2.304461 0.000000 38 H 4.709010 2.464095 0.000000 39 H 6.294622 4.960209 4.302438 0.000000 40 H 4.753948 4.298274 4.959764 2.479106 0.000000 41 H 8.256807 8.866086 10.171251 7.448317 5.534951 42 H 11.070808 12.231115 13.937451 11.670252 9.564862 43 H 9.656372 11.097781 13.092252 11.580553 9.260320 44 H 5.955285 7.009461 8.973294 8.261276 6.070271 45 H 4.829260 5.475391 7.278117 6.601046 4.538429 46 H 5.804282 6.860688 8.437870 6.353079 4.009044 47 H 5.388495 6.968564 8.867205 7.527421 5.133046 48 H 6.710704 8.105304 9.917965 8.070528 5.680478 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528765 0.000000 44 H 4.485543 5.967379 4.507324 0.000000 45 H 4.552392 7.169371 6.066995 1.778025 0.000000 46 H 3.522388 6.479078 6.126361 4.755357 4.377989 47 H 4.895799 6.910312 6.019850 4.914845 4.848754 48 H 3.518346 5.183180 4.621492 4.442038 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776201 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358654 0.0722460 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867955689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000030 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2274 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1362 256. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000198 -0.000002971 -0.000001088 2 9 -0.000001031 -0.000001459 -0.000000135 3 9 0.000000794 0.000002819 0.000001182 4 8 -0.000000126 0.000001097 0.000000129 5 7 -0.000001755 0.000000503 0.000001358 6 7 -0.000002156 0.000001030 0.000001390 7 7 -0.000003076 0.000002491 0.000001023 8 7 0.000001125 -0.000001068 -0.000000563 9 7 0.000001862 0.000000997 0.000000653 10 6 -0.000003321 0.000001944 0.000001742 11 6 -0.000001554 0.000001724 0.000000535 12 6 -0.000001525 0.000000818 0.000000541 13 6 0.000001007 -0.000001208 0.000000015 14 6 -0.000000286 -0.000001299 -0.000000832 15 6 0.000001975 -0.000000906 -0.000001299 16 6 0.000000525 -0.000000837 -0.000000967 17 6 0.000000483 -0.000002429 -0.000001166 18 6 0.000000220 -0.000001581 -0.000000554 19 6 0.000000394 0.000001076 -0.000000645 20 6 0.000000444 -0.000000848 -0.000000650 21 6 0.000000065 -0.000001149 -0.000000351 22 6 0.000000230 -0.000000866 0.000000083 23 6 0.000001137 0.000000239 -0.000000060 24 6 0.000001861 0.000000545 -0.000000369 25 6 0.000001249 0.000000080 -0.000000377 26 6 -0.000000380 0.000000486 0.000000364 27 6 0.000000085 0.000001717 0.000000512 28 6 0.000001338 0.000001747 -0.000000218 29 6 -0.000000455 0.000000983 0.000001037 30 6 -0.000000626 0.000000217 0.000000031 31 6 -0.000000052 -0.000000497 -0.000000220 32 1 -0.000002905 0.000002788 0.000001943 33 1 -0.000002796 0.000000707 0.000001243 34 1 0.000000444 0.000000578 0.000000115 35 1 0.000000271 -0.000001802 -0.000000804 36 1 -0.000000051 -0.000003218 -0.000001343 37 1 -0.000000161 -0.000002297 -0.000000878 38 1 0.000000042 -0.000001178 -0.000000574 39 1 0.000001769 0.000001554 0.000000124 40 1 0.000001502 0.000000531 -0.000000099 41 1 0.000000934 0.000001870 0.000000601 42 1 0.000000173 0.000001480 0.000000430 43 1 -0.000000697 -0.000000512 0.000000035 44 1 -0.000001742 -0.000001013 0.000000544 45 1 -0.000001519 -0.000000675 0.000000004 46 1 0.000002289 -0.000000306 -0.000000581 47 1 0.000002358 -0.000001441 -0.000001219 48 1 0.000001838 -0.000000461 -0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000846 RMS 0.000000193 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= 9.00D-11 DEPred=-2.77D-11 R=-3.25D+00 Trust test=-3.25D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00121 0.00262 0.00350 0.00503 0.00537 Eigenvalues --- 0.00725 0.00933 0.01006 0.01375 0.01635 Eigenvalues --- 0.01760 0.01810 0.01925 0.02078 0.02101 Eigenvalues --- 0.02149 0.02156 0.02174 0.02199 0.02201 Eigenvalues --- 0.02209 0.02211 0.02223 0.02233 0.02248 Eigenvalues --- 0.02259 0.02264 0.02278 0.02304 0.02393 Eigenvalues --- 0.02494 0.02748 0.02839 0.03644 0.04527 Eigenvalues --- 0.04925 0.05044 0.05121 0.05470 0.05573 Eigenvalues --- 0.05663 0.05982 0.06759 0.07070 0.07505 Eigenvalues --- 0.07892 0.08462 0.08672 0.09419 0.12682 Eigenvalues --- 0.14716 0.15469 0.15598 0.15908 0.15971 Eigenvalues --- 0.15978 0.15987 0.15999 0.16001 0.16005 Eigenvalues --- 0.16011 0.16044 0.16236 0.17666 0.17983 Eigenvalues --- 0.19122 0.19782 0.20657 0.22005 0.22064 Eigenvalues --- 0.22585 0.22873 0.23289 0.23412 0.24011 Eigenvalues --- 0.24096 0.24657 0.24794 0.24891 0.24975 Eigenvalues --- 0.25099 0.25242 0.25872 0.26594 0.26795 Eigenvalues --- 0.27829 0.29277 0.30214 0.30715 0.31092 Eigenvalues --- 0.33348 0.33774 0.34241 0.34487 0.34610 Eigenvalues --- 0.34654 0.34739 0.34966 0.35380 0.35492 Eigenvalues --- 0.35496 0.35541 0.35555 0.35594 0.35609 Eigenvalues --- 0.35766 0.35991 0.36121 0.36465 0.37655 Eigenvalues --- 0.38688 0.39305 0.39919 0.42045 0.42525 Eigenvalues --- 0.43049 0.43935 0.45795 0.45991 0.46250 Eigenvalues --- 0.46749 0.46905 0.47090 0.47321 0.47545 Eigenvalues --- 0.48095 0.49456 0.50173 0.51157 0.52827 Eigenvalues --- 0.52921 0.53640 0.54097 0.56121 0.60030 Eigenvalues --- 0.64948 0.68308 1.29728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.57672605D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48828 0.51172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 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-0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 -0.00000 0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000028 0.000004 NO Predicted change in Energy=-4.921660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962978 7.948287 6.665640 2 9 0 -2.010526 10.803503 2.889469 3 9 0 2.351574 9.527636 -0.056475 4 8 0 1.106998 8.410729 4.443502 5 7 0 1.133768 11.171684 5.057073 6 7 0 2.183349 10.902685 5.859241 7 7 0 2.699787 12.557975 4.411450 8 7 0 -0.483235 7.355972 6.490843 9 7 0 3.712855 4.223800 12.038462 10 6 0 3.095165 11.758116 5.437201 11 6 0 1.460203 12.154658 4.198906 12 6 0 -0.086813 10.393302 5.138228 13 6 0 -0.044900 9.172978 4.183262 14 6 0 -1.330338 8.308398 4.366557 15 6 0 -1.303955 7.079819 3.447389 16 6 0 -1.463459 7.861277 5.799186 17 6 0 -2.194627 7.256389 8.036304 18 6 0 -0.876046 7.013176 7.769885 19 6 0 2.938090 4.697230 11.319822 20 6 0 0.107404 6.424095 8.696801 21 6 0 -0.143069 6.371247 10.074286 22 6 0 0.779543 5.802793 10.938205 23 6 0 1.975709 5.284906 10.427238 24 6 0 2.242360 5.339719 9.054895 25 6 0 1.310096 5.907265 8.199061 26 6 0 0.061687 9.664240 2.744580 27 6 0 1.175930 9.352361 1.966550 28 6 0 1.266812 9.841254 0.672422 29 6 0 0.287965 10.639853 0.103562 30 6 0 -0.828561 10.957005 0.870744 31 6 0 -0.919292 10.467358 2.162873 32 1 0 4.076026 11.811276 5.887874 33 1 0 0.771445 12.538883 3.458866 34 1 0 0.972236 7.973965 5.304234 35 1 0 -2.195433 8.928868 4.119165 36 1 0 -2.751110 7.052096 8.938937 37 1 0 -1.057182 6.791587 10.479492 38 1 0 0.584271 5.765021 12.003814 39 1 0 3.171299 4.937028 8.667244 40 1 0 1.505722 5.947167 7.133802 41 1 0 1.965933 8.735288 2.374551 42 1 0 0.401509 11.001125 -0.911383 43 1 0 -1.627579 11.577909 0.483167 44 1 0 -0.935359 11.038214 4.904210 45 1 0 -0.170926 10.053454 6.171987 46 1 0 -0.416222 6.479068 3.655965 47 1 0 -2.191996 6.465918 3.611662 48 1 0 -1.283492 7.386434 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828964 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660091 4.226031 4.800650 0.000000 5 N 5.455374 3.836750 5.507660 2.828438 0.000000 6 N 5.988608 5.139841 6.075751 3.061485 1.348130 7 N 7.641826 5.251823 5.409858 4.442708 2.188846 8 N 2.555487 5.214210 7.457857 2.798742 4.385209 9 N 9.343755 12.639369 13.276719 9.055621 10.181580 10 C 7.261195 5.785352 5.975654 4.018114 2.082180 11 C 6.583530 3.947936 5.079769 3.768499 1.345083 12 C 4.072273 2.987616 5.803451 2.416283 1.449926 13 C 4.022095 2.862900 4.883056 1.405567 2.479441 14 C 2.842706 2.978253 5.882705 2.440696 3.840187 15 C 3.723403 3.830971 5.624212 2.928525 5.027617 16 C 1.734033 4.174018 7.184705 2.957537 4.272601 17 C 1.716917 6.253464 9.556127 5.014125 5.939997 18 C 2.539502 6.282681 8.831304 4.117091 5.356481 19 C 8.188613 11.525893 12.373235 8.026627 9.186738 20 C 3.984472 7.575615 9.554481 4.799630 6.069650 21 C 4.696574 8.646032 10.900383 6.117833 7.060236 22 C 6.071607 9.877942 11.714467 7.006406 7.971085 23 C 6.755282 10.156916 11.315930 6.806653 8.012596 24 C 6.293544 9.271054 10.028341 5.655536 7.157050 25 C 4.977580 7.949304 9.074450 4.518053 6.133294 26 C 5.240974 2.369173 3.620518 2.355908 2.961312 27 C 6.417432 3.620924 2.346378 2.650795 3.586509 28 C 7.575824 4.072120 1.344007 4.036457 4.583984 29 C 7.802181 3.615401 2.349706 4.947211 5.053266 30 C 6.869421 2.344325 3.607781 4.795259 4.628410 31 C 5.549530 1.353413 4.062899 3.679245 3.617669 32 H 8.066919 6.859457 6.597275 4.739732 3.123490 33 H 6.730742 3.327930 4.891016 4.257201 2.134192 34 H 4.164132 4.768044 5.749231 0.974568 3.211322 35 H 2.834643 2.249577 6.202399 3.358529 4.122315 36 H 2.452738 7.156645 10.634054 6.077813 6.865286 37 H 4.417632 8.637869 11.406672 6.613506 7.306719 38 H 6.770947 10.732686 12.756614 8.026913 8.819930 39 H 7.120635 9.728798 9.891860 5.845334 7.487042 40 H 4.918631 7.345908 8.076838 3.669582 5.634424 41 H 6.582323 4.511638 2.585811 2.263552 3.718124 42 H 8.834641 4.505935 2.589362 5.990214 6.015627 43 H 7.292491 2.556686 4.508712 5.761353 5.358234 44 H 4.094084 2.295703 6.139557 3.359636 2.079055 45 H 3.531426 3.836876 6.740417 2.705419 2.048341 46 H 4.207459 4.672265 5.544066 2.582969 5.136752 47 H 3.481180 4.401038 6.593434 3.918879 5.940889 48 H 4.619389 3.527789 4.881480 3.307982 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482049 6.443318 0.000000 9 N 9.226574 11.342667 7.628483 0.000000 10 C 1.319579 1.359508 5.770093 10.036140 0.000000 11 C 2.201611 1.320761 5.661918 11.376801 2.088952 12 C 2.435769 3.602660 3.348446 10.005671 3.475210 13 C 3.281140 4.363895 2.969610 10.015950 4.256207 14 C 4.615671 5.856861 2.477355 10.048675 5.712434 15 C 5.708995 6.853434 3.164246 10.350447 6.722951 16 C 4.748998 6.427862 1.301753 8.885608 6.008114 17 C 6.099323 8.074755 2.308079 7.753206 7.416385 18 C 5.304596 7.403409 1.381215 6.859984 6.612593 19 C 8.300316 10.467746 6.487943 1.157946 9.191628 20 C 5.693774 7.918912 2.466475 5.385840 6.928455 21 C 6.611562 8.855797 3.731817 4.830907 7.810703 22 C 7.333175 9.587406 4.877090 3.508291 8.431431 23 C 7.243560 9.466337 5.082413 2.596087 8.249613 24 C 6.415783 8.595001 4.250706 3.508462 7.416927 25 C 5.584940 7.778765 2.869285 4.832009 6.711692 26 C 3.966901 4.255788 4.433907 11.371265 4.564702 27 C 4.309459 4.309947 5.216093 11.583676 4.638592 28 C 5.373059 4.838835 6.564550 12.912234 5.451637 29 C 6.065427 5.296601 7.223295 13.976318 6.130137 30 C 5.827492 5.248710 6.683727 13.808636 6.073708 31 C 4.845517 4.746001 5.348102 12.568455 5.338834 32 H 2.099663 2.152073 6.403137 9.774018 1.080750 33 H 3.229925 2.150880 6.134303 12.304550 3.150092 34 H 3.217488 4.979422 1.976956 8.180743 4.341003 35 H 5.108576 6.100740 3.321217 10.943528 6.142661 36 H 6.975704 8.973579 3.350934 7.706436 8.281770 37 H 6.982040 9.175357 4.069062 5.637124 8.205675 38 H 8.167522 10.404981 5.836398 3.487779 9.238084 39 H 6.667082 8.741449 4.893222 3.488136 7.547597 40 H 5.161477 7.248433 2.520730 5.647753 6.258747 41 H 4.109494 4.393226 4.984456 10.807240 4.448873 42 H 7.001857 6.003201 8.298366 14.986516 6.937819 43 H 6.624294 5.926047 7.431450 14.701292 6.846841 44 H 3.264475 3.970740 4.034939 10.905947 4.128857 45 H 2.522225 4.196798 2.734157 9.136966 3.756745 46 H 5.583958 6.872655 2.968162 9.612584 6.585665 47 H 6.624210 7.853812 3.464354 10.531160 7.700261 48 H 6.029495 6.830846 4.169266 11.308442 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340059 1.550131 0.000000 14 C 4.754886 2.547283 1.559951 0.000000 15 C 5.827464 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956885 2.518746 1.506673 2.483358 17 C 7.216401 4.762556 4.810465 3.914174 4.677886 18 C 6.681676 4.355887 4.268420 3.669689 4.344136 19 C 10.416566 8.933498 8.936501 8.922326 9.254560 20 C 7.409486 5.334394 5.286926 4.936467 5.475238 21 C 8.398715 6.367476 6.524071 6.143316 6.765019 22 C 9.285885 7.447354 7.593887 7.342766 7.879346 23 C 9.287162 7.636972 7.628054 7.536797 7.918093 24 C 8.404510 6.804706 6.607438 6.599828 6.859185 25 C 7.419818 5.607547 5.350471 5.236928 5.548561 26 C 3.205166 2.506618 1.523976 2.531176 3.006352 27 C 3.594035 3.568980 2.537009 3.623709 3.675209 28 C 4.222005 4.698987 3.806990 4.768801 4.683461 29 C 4.521130 5.054613 4.348157 5.121300 5.137045 30 C 4.213013 4.367994 3.843130 4.414477 4.679494 31 C 3.557304 3.090509 2.553811 3.112280 3.643263 32 H 3.132580 4.461149 5.181539 6.619164 7.568808 33 H 1.081515 2.856638 3.538429 4.810238 5.840273 34 H 4.351788 2.646192 1.931004 2.508571 3.070572 35 H 4.876039 2.762125 2.165293 1.092967 2.159861 36 H 8.138746 5.719049 5.868404 4.950105 5.679095 37 H 8.633975 6.514834 6.807221 6.304229 7.042332 38 H 10.124787 8.307082 8.554009 8.274188 8.860389 39 H 8.659566 7.269124 6.956530 7.080026 7.201828 40 H 6.866487 5.127046 4.638532 4.612623 4.771460 41 H 3.908468 3.821084 2.739791 3.875013 3.818865 42 H 5.344766 6.099648 5.431097 6.173065 6.106074 43 H 4.865567 5.044486 4.688205 5.085152 5.396680 44 H 2.735437 1.091195 2.189015 2.810155 4.234038 45 H 3.311902 1.091434 2.178565 2.765688 4.189235 46 H 6.002340 4.198433 2.770032 2.164948 1.092005 47 H 6.785660 4.710259 3.502132 2.169575 1.092006 48 H 5.788153 4.239752 2.812238 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737070 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227894 0.000000 21 C 4.715941 3.024192 2.501918 3.721187 1.401069 22 C 5.973101 4.402233 3.774157 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939433 3.765124 2.454939 2.421185 25 C 4.155739 3.758950 2.487257 3.722056 1.400474 26 C 3.861006 6.236268 5.758574 10.318898 6.777135 27 C 4.886594 7.252287 6.584913 10.595242 7.417059 28 C 6.136644 8.537555 7.934976 11.942415 8.798401 29 C 6.574808 8.974380 8.560386 12.966974 9.573347 30 C 5.854585 8.179605 7.946961 12.749732 9.092330 31 C 4.506723 6.814249 6.585729 11.490148 7.752051 32 H 6.804135 8.042626 7.147499 9.022783 7.256841 33 H 5.687872 7.593106 7.199482 11.312847 8.078833 34 H 2.488029 4.243600 3.227801 7.126632 3.828778 35 H 2.120851 4.259245 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209992 6.601591 2.936685 37 H 4.818149 2.734774 2.724680 4.588539 2.160855 38 H 6.861844 5.068292 4.649363 2.673666 3.405601 39 H 6.185302 5.879683 4.636447 2.673585 3.405832 40 H 3.776381 4.027549 2.685850 4.597475 2.150748 41 H 4.924708 7.180031 6.336572 9.862499 6.983308 42 H 7.639927 10.041119 9.638480 13.991988 10.646732 43 H 6.488478 8.720490 8.631213 13.624322 9.850672 44 H 3.342574 5.069316 4.941310 9.816912 6.063101 45 H 2.572015 3.923597 3.506246 8.053280 4.429943 46 H 2.756919 4.791067 4.173852 8.553424 5.068258 47 H 2.695006 4.494698 4.395684 9.426652 5.581006 48 H 3.437686 5.711732 5.399023 10.228922 6.520760 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417319 2.792009 2.407311 1.386966 0.000000 26 C 8.038054 9.086341 9.047944 7.954677 6.739789 27 C 8.738546 9.656457 9.421629 8.214816 7.122562 28 C 10.120462 11.042323 10.789777 9.564589 8.492846 29 C 10.854590 11.875534 11.751691 10.584774 9.432881 30 C 10.305545 11.423908 11.461380 10.390610 9.153030 31 C 8.942656 10.082196 10.175391 9.153616 7.886710 32 H 8.057340 8.513197 8.222571 7.434608 6.917320 33 H 9.090646 10.065560 10.130580 9.236183 8.169330 34 H 5.154222 6.040924 5.872238 4.756041 3.572874 35 H 6.798316 8.069829 8.394563 7.545690 6.169633 36 H 2.924800 4.245391 5.261256 5.280191 4.283859 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145279 1.083807 41 H 8.326013 9.129251 8.760766 7.498886 6.507900 42 H 11.933870 12.945205 12.795218 11.608917 10.477268 43 H 11.013748 12.184171 12.307320 11.285652 10.016045 44 H 7.009850 8.170656 8.489918 7.732977 6.498058 45 H 5.365385 6.456652 6.741977 6.029461 4.846993 46 H 6.425035 7.410683 7.279938 6.124918 4.893552 47 H 6.780308 7.933979 8.075682 7.110599 5.798359 48 H 7.825466 8.926277 8.915605 7.805048 6.523257 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381536 2.718915 2.393321 1.384769 32 H 5.532176 5.462015 6.242885 7.012839 7.067981 33 H 3.045904 3.541826 3.909841 3.885632 3.429393 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022336 4.969871 5.021932 4.066192 36 H 7.287330 8.326286 9.605122 10.008588 9.167347 37 H 8.326636 9.165944 10.529959 11.148027 10.475257 38 H 10.060339 10.675474 12.061591 12.863428 12.365195 39 H 8.191103 8.268976 9.570563 10.685152 10.631294 40 H 5.930189 6.197145 7.547876 8.539820 8.353039 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746981 3.991176 4.918363 4.970054 4.035697 45 H 3.457270 4.471158 5.688351 6.113937 5.417755 46 H 3.347289 3.693898 4.799836 5.516120 5.289555 47 H 4.007516 4.730843 5.656446 5.989884 5.435205 48 H 2.667806 3.178179 3.938527 4.280681 3.910519 31 32 33 34 35 31 C 0.000000 32 H 6.374555 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434302 4.969819 4.927897 0.000000 35 H 2.796884 7.125153 4.719170 3.514308 0.000000 36 H 7.806063 8.863891 8.517300 5.284337 5.202043 37 H 9.093759 8.522327 9.255511 5.683296 6.805685 38 H 11.009850 9.281933 10.905796 7.065007 8.938925 39 H 9.467013 7.469854 9.522326 5.036735 8.088364 40 H 7.143036 6.522774 7.582548 2.782057 5.628244 41 H 3.371854 5.124220 4.131570 3.185920 4.516427 42 H 3.388285 7.770993 4.647648 6.937098 6.028662 43 H 2.134573 7.861070 3.941265 6.556686 4.534352 44 H 2.800190 5.165191 2.693363 3.631606 2.579423 45 H 4.099313 4.605134 3.798216 2.526676 3.094737 46 H 4.288223 7.320803 6.178249 2.622847 3.062951 47 H 4.441879 8.546467 6.759159 3.892476 2.514696 48 H 3.111365 7.776530 5.647421 3.724601 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304467 0.000000 38 H 4.709013 2.464095 0.000000 39 H 6.294621 4.960209 4.302439 0.000000 40 H 4.753945 4.298274 4.959764 2.479107 0.000000 41 H 8.256803 8.866074 10.171243 7.448334 5.534970 42 H 11.070801 12.231109 13.937450 11.670266 9.564873 43 H 9.656363 11.097780 13.092259 11.580571 9.260333 44 H 5.955259 7.009455 8.973306 8.261328 6.070315 45 H 4.829235 5.475383 7.278131 6.601105 4.538483 46 H 5.804296 6.860686 8.437857 6.353040 4.009008 47 H 5.388513 6.968569 8.867194 7.527373 5.133000 48 H 6.710713 8.105305 9.917958 8.070500 5.680453 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485547 5.967388 4.507334 0.000000 45 H 4.552389 7.169372 6.066998 1.778024 0.000000 46 H 3.522388 6.479070 6.126353 4.755358 4.377987 47 H 4.895800 6.910304 6.019842 4.914846 4.848753 48 H 3.518349 5.183171 4.621481 4.442039 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358661 0.0722458 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869782600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000023 0.000013 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2989 2522. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1638 131. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000063 -0.000002941 -0.000001231 2 9 -0.000000924 -0.000001318 -0.000000285 3 9 0.000001008 0.000002808 0.000000830 4 8 0.000000486 0.000000734 0.000000266 5 7 -0.000001757 0.000000755 0.000000736 6 7 -0.000002132 0.000001197 0.000000850 7 7 -0.000002842 0.000002135 0.000001812 8 7 0.000000547 -0.000000774 -0.000000565 9 7 0.000001322 0.000001292 0.000000185 10 6 -0.000002515 0.000002404 0.000001604 11 6 -0.000002645 0.000001149 0.000001361 12 6 -0.000001428 -0.000000345 0.000000335 13 6 -0.000000290 0.000000188 0.000000041 14 6 0.000000553 -0.000001094 -0.000000540 15 6 0.000001820 -0.000000837 -0.000000770 16 6 0.000000517 -0.000001635 -0.000000631 17 6 0.000000014 -0.000002612 -0.000001046 18 6 0.000000553 -0.000001424 -0.000000956 19 6 0.000000891 0.000000947 -0.000000179 20 6 0.000000615 -0.000000912 -0.000000501 21 6 0.000000200 -0.000001435 -0.000000531 22 6 0.000000543 -0.000000908 -0.000000512 23 6 0.000001093 0.000000170 -0.000000187 24 6 0.000001354 0.000000745 0.000000182 25 6 0.000001275 0.000000159 -0.000000273 26 6 0.000000027 0.000000370 0.000000173 27 6 0.000000572 0.000001390 0.000000297 28 6 0.000000406 0.000001761 0.000000756 29 6 0.000000107 0.000001171 0.000000413 30 6 -0.000000358 0.000000098 0.000000056 31 6 -0.000000643 -0.000000280 0.000000126 32 1 -0.000002764 0.000002896 0.000001926 33 1 -0.000002557 0.000000798 0.000000990 34 1 0.000000493 0.000000550 0.000000113 35 1 0.000000109 -0.000001761 -0.000000750 36 1 0.000000040 -0.000003258 -0.000001294 37 1 -0.000000286 -0.000002217 -0.000000832 38 1 0.000000043 -0.000001235 -0.000000537 39 1 0.000001810 0.000001621 0.000000127 40 1 0.000001515 0.000000594 -0.000000201 41 1 0.000000805 0.000001966 0.000000571 42 1 0.000000089 0.000001450 0.000000586 43 1 -0.000000826 -0.000000453 0.000000036 44 1 -0.000001824 -0.000000904 0.000000113 45 1 -0.000001457 -0.000000533 0.000000158 46 1 0.000002212 -0.000000216 -0.000000709 47 1 0.000002244 -0.000001625 -0.000001289 48 1 0.000001922 -0.000000630 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003258 RMS 0.000001232 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 0.000000083 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 85 DE= -4.41D-11 DEPred=-4.92D-11 R= 8.96D-01 Trust test= 8.96D-01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00270 0.00344 0.00376 0.00592 Eigenvalues --- 0.00710 0.00836 0.01054 0.01318 0.01639 Eigenvalues --- 0.01733 0.01805 0.01923 0.02089 0.02102 Eigenvalues --- 0.02148 0.02157 0.02175 0.02194 0.02203 Eigenvalues --- 0.02210 0.02214 0.02225 0.02233 0.02242 Eigenvalues --- 0.02259 0.02267 0.02296 0.02303 0.02394 Eigenvalues --- 0.02499 0.02667 0.02839 0.03665 0.04516 Eigenvalues --- 0.04655 0.05038 0.05149 0.05484 0.05578 Eigenvalues --- 0.05666 0.05939 0.06726 0.06956 0.07827 Eigenvalues --- 0.07893 0.08535 0.08731 0.09420 0.12841 Eigenvalues --- 0.14119 0.15553 0.15664 0.15884 0.15974 Eigenvalues --- 0.15985 0.15991 0.15997 0.16000 0.16005 Eigenvalues --- 0.16024 0.16056 0.16214 0.17912 0.18076 Eigenvalues --- 0.19320 0.20322 0.20724 0.21904 0.22016 Eigenvalues --- 0.22656 0.22874 0.23272 0.23468 0.24112 Eigenvalues --- 0.24240 0.24628 0.24815 0.24862 0.25017 Eigenvalues --- 0.25076 0.25211 0.25937 0.26719 0.26834 Eigenvalues --- 0.28401 0.29340 0.30411 0.30682 0.31392 Eigenvalues --- 0.33269 0.33627 0.34235 0.34514 0.34610 Eigenvalues --- 0.34641 0.34755 0.35017 0.35379 0.35490 Eigenvalues --- 0.35498 0.35529 0.35557 0.35559 0.35625 Eigenvalues --- 0.35768 0.35994 0.36129 0.36466 0.38492 Eigenvalues --- 0.39141 0.39658 0.40378 0.42182 0.42503 Eigenvalues --- 0.42737 0.43730 0.45746 0.45960 0.46259 Eigenvalues --- 0.46607 0.46993 0.47222 0.47351 0.47530 Eigenvalues --- 0.48101 0.49722 0.50108 0.52192 0.52865 Eigenvalues --- 0.53637 0.54053 0.55166 0.56374 0.60182 Eigenvalues --- 0.64397 0.67707 1.29945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.77338708D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60317 0.39683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 -0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 -0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 -0.00000 0.00000 2.11177 A5 2.25535 0.00000 -0.00000 0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 -0.00000 0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 -0.00000 0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 0.00000 1.90416 A21 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A22 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 -0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 -0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 -0.00000 0.00000 0.00000 1.91077 A31 1.90977 -0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 -0.00000 1.88995 A33 1.91772 0.00000 -0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 0.00000 -0.00000 0.00000 1.92876 A36 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-0.00000 -0.00000 -0.00000 -3.13383 D99 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00420 -0.00000 0.00000 -0.00000 0.00000 0.00420 D101 -3.11103 0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 0.00000 -0.00000 0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 -0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 -0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.665112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962985 7.948263 6.665627 2 9 0 -2.010517 10.803514 2.889486 3 9 0 2.351562 9.527638 -0.056485 4 8 0 1.106997 8.410710 4.443491 5 7 0 1.133780 11.171668 5.057074 6 7 0 2.183371 10.902656 5.859224 7 7 0 2.699785 12.557979 4.411463 8 7 0 -0.483237 7.355966 6.490838 9 7 0 3.712860 4.223843 12.038479 10 6 0 3.095177 11.758101 5.437192 11 6 0 1.460199 12.154661 4.198924 12 6 0 -0.086802 10.393285 5.138233 13 6 0 -0.044897 9.172968 4.183259 14 6 0 -1.330339 8.308393 4.366552 15 6 0 -1.303961 7.079817 3.447378 16 6 0 -1.463462 7.861266 5.799178 17 6 0 -2.194634 7.256369 8.036293 18 6 0 -0.876050 7.013166 7.769878 19 6 0 2.938094 4.697262 11.319833 20 6 0 0.107401 6.424094 8.696799 21 6 0 -0.143072 6.371256 10.074284 22 6 0 0.779542 5.802813 10.938208 23 6 0 1.975709 5.284926 10.427245 24 6 0 2.242360 5.339729 9.054901 25 6 0 1.310094 5.907263 8.199063 26 6 0 0.061688 9.664239 2.744580 27 6 0 1.175925 9.352358 1.966544 28 6 0 1.266806 9.841259 0.672419 29 6 0 0.287962 10.639869 0.103568 30 6 0 -0.828559 10.957023 0.870756 31 6 0 -0.919289 10.467367 2.162882 32 1 0 4.076043 11.811256 5.887855 33 1 0 0.771432 12.538897 3.458899 34 1 0 0.972238 7.973949 5.304224 35 1 0 -2.195432 8.928867 4.119161 36 1 0 -2.751119 7.052070 8.938923 37 1 0 -1.057186 6.791597 10.479486 38 1 0 0.584271 5.765049 12.003817 39 1 0 3.171300 4.937038 8.667254 40 1 0 1.505720 5.947158 7.133804 41 1 0 1.965926 8.735276 2.374537 42 1 0 0.401504 11.001148 -0.911375 43 1 0 -1.627574 11.577935 0.483188 44 1 0 -0.935348 11.038200 4.904225 45 1 0 -0.170908 10.053431 6.171991 46 1 0 -0.416234 6.479059 3.655954 47 1 0 -2.192008 6.465922 3.611645 48 1 0 -1.283493 7.386436 2.399203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828964 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660096 4.226031 4.800651 0.000000 5 N 5.455388 3.836741 5.507659 2.828442 0.000000 6 N 5.988630 5.139832 6.075737 3.061482 1.348130 7 N 7.641839 5.251810 5.409878 4.442729 2.188846 8 N 2.555487 5.214203 7.457861 2.798743 4.385203 9 N 9.343754 12.639351 13.276728 9.055618 10.181549 10 C 7.261215 5.785340 5.975652 4.018124 2.082180 11 C 6.583537 3.947924 5.079791 3.768519 1.345083 12 C 4.072283 2.987613 5.803452 2.416283 1.449926 13 C 4.022100 2.862899 4.883056 1.405567 2.479442 14 C 2.842705 2.978254 5.882704 2.440696 3.840188 15 C 3.723397 3.830977 5.624210 2.928522 5.027618 16 C 1.734033 4.174016 7.184706 2.957539 4.272604 17 C 1.716917 6.253460 9.556129 5.014130 5.940004 18 C 2.539502 6.282673 8.831308 4.117093 5.356478 19 C 8.188612 11.525876 12.373244 8.026624 9.186710 20 C 3.984472 7.575604 9.554487 4.799631 6.069638 21 C 4.696573 8.646016 10.900386 6.117832 7.060219 22 C 6.071607 9.877924 11.714471 7.006404 7.971062 23 C 6.755282 10.156901 11.315938 6.806651 8.012572 24 C 6.293544 9.271044 10.028353 5.655535 7.157031 25 C 4.977580 7.949298 9.074460 4.518054 6.133281 26 C 5.240976 2.369173 3.620518 2.355908 2.961309 27 C 6.417433 3.620924 2.346378 2.650796 3.586508 28 C 7.575823 4.072120 1.344007 4.036458 4.583981 29 C 7.802180 3.615401 2.349706 4.947211 5.053260 30 C 6.869420 2.344325 3.607781 4.795260 4.628401 31 C 5.549530 1.353413 4.062899 3.679245 3.617661 32 H 8.066942 6.859445 6.597267 4.739740 3.123489 33 H 6.730742 3.327917 4.891055 4.257224 2.134192 34 H 4.164139 4.768042 5.749233 0.974567 3.211321 35 H 2.834644 2.249577 6.202395 3.358529 4.122316 36 H 2.452738 7.156642 10.634056 6.077818 6.865295 37 H 4.417631 8.637849 11.406672 6.613505 7.306703 38 H 6.770946 10.732665 12.756617 8.026911 8.819905 39 H 7.120635 9.728791 9.891875 5.845333 7.487022 40 H 4.918631 7.345907 8.076852 3.669585 5.634417 41 H 6.582325 4.511638 2.585811 2.263553 3.718128 42 H 8.834639 4.505935 2.589361 5.990215 6.015620 43 H 7.292489 2.556686 4.508712 5.761354 5.358224 44 H 4.094088 2.295701 6.139562 3.359636 2.079054 45 H 3.531444 3.836877 6.740417 2.705417 2.048341 46 H 4.207450 4.672272 5.544072 2.582968 5.136756 47 H 3.481171 4.401041 6.593429 3.918878 5.940890 48 H 4.619385 3.527799 4.881472 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482047 6.443320 0.000000 9 N 9.226541 11.342642 7.628482 0.000000 10 C 1.319579 1.359508 5.770096 10.036113 0.000000 11 C 2.201611 1.320761 5.661916 11.376774 2.088952 12 C 2.435769 3.602661 3.348433 10.005640 3.475211 13 C 3.281137 4.363904 2.969606 10.015940 4.256210 14 C 4.615672 5.856868 2.477356 10.048675 5.712438 15 C 5.708991 6.853444 3.164253 10.350463 6.722954 16 C 4.749005 6.427869 1.301753 8.885608 6.008124 17 C 6.099341 8.074763 2.308079 7.753206 7.416402 18 C 5.304601 7.403412 1.381215 6.859984 6.612600 19 C 8.300287 10.467724 6.487943 1.157946 9.191604 20 C 5.693768 7.918908 2.466475 5.385840 6.928454 21 C 6.611554 8.855785 3.731815 4.830907 7.810696 22 C 7.333158 9.587388 4.877089 3.508290 8.431417 23 C 7.243537 9.466321 5.082413 2.596086 8.249596 24 C 6.415761 8.594993 4.250707 3.508462 7.416914 25 C 5.584926 7.778764 2.869287 4.832008 6.711688 26 C 3.966891 4.255794 4.433905 11.371258 4.564698 27 C 4.309447 4.309964 5.216095 11.583677 4.638591 28 C 5.373044 4.838847 6.564551 12.912237 5.451631 29 C 6.065411 5.296602 7.223295 13.976316 6.130126 30 C 5.827477 5.248702 6.683725 13.808628 6.073694 31 C 4.845505 4.745995 5.348099 12.568445 5.338823 32 H 2.099663 2.152073 6.403143 9.773991 1.080750 33 H 3.229925 2.150880 6.134299 12.304524 3.150092 34 H 3.217482 4.979435 1.976958 8.180739 4.341009 35 H 5.108579 6.100741 3.321217 10.943526 6.142664 36 H 6.975725 8.973588 3.350934 7.706435 8.281789 37 H 6.982037 9.175342 4.069059 5.637124 8.205670 38 H 8.167505 10.404958 5.836396 3.487778 9.238067 39 H 6.667056 8.741443 4.893224 3.488136 7.547582 40 H 5.161466 7.248441 2.520733 5.647753 6.258748 41 H 4.109485 4.393253 4.984459 10.807247 4.448880 42 H 7.001840 6.003201 8.298366 14.986515 6.937806 43 H 6.624279 5.926033 7.431446 14.701281 6.846824 44 H 3.264476 3.970735 4.034922 10.905910 4.128855 45 H 2.522228 4.196796 2.734141 9.136927 3.756746 46 H 5.583955 6.872674 2.968169 9.612603 6.585674 47 H 6.624210 7.853821 3.464366 10.531187 7.700267 48 H 6.029485 6.830853 4.169271 11.308456 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550130 0.000000 14 C 4.754891 2.547283 1.559951 0.000000 15 C 5.827473 3.914018 2.551087 1.534592 0.000000 16 C 5.435242 2.956884 2.518747 1.506673 2.483358 17 C 7.216403 4.762556 4.810467 3.914174 4.677885 18 C 6.681673 4.355878 4.268418 3.669689 4.344140 19 C 10.416541 8.933468 8.936491 8.922326 9.254575 20 C 7.409476 5.334377 5.286922 4.936468 5.475247 21 C 8.398697 6.367454 6.524063 6.143314 6.765028 22 C 9.285862 7.447328 7.593878 7.342765 7.879356 23 C 9.287142 7.636945 7.628046 7.536797 7.918107 24 C 8.404499 6.804683 6.607433 6.599831 6.859200 25 C 7.419813 5.607529 5.350468 5.236931 5.548574 26 C 3.205176 2.506618 1.523976 2.531175 3.006353 27 C 3.594056 3.568981 2.537009 3.623708 3.675207 28 C 4.222021 4.698987 3.806990 4.768800 4.683460 29 C 4.521136 5.054612 4.348157 5.121300 5.137048 30 C 4.213009 4.367993 3.843130 4.414477 4.679499 31 C 3.557301 3.090507 2.553811 3.112281 3.643267 32 H 3.132580 4.461150 5.181541 6.619168 7.568810 33 H 1.081515 2.856638 3.538442 4.810244 5.840287 34 H 4.351798 2.646187 1.931003 2.508574 3.070575 35 H 4.876039 2.762127 2.165293 1.092967 2.159860 36 H 8.138749 5.719051 5.868406 4.950106 5.679093 37 H 8.633953 6.514813 6.807212 6.304225 7.042337 38 H 10.124759 8.307054 8.553999 8.274186 8.860400 39 H 8.659557 7.269102 6.956525 7.080030 7.201845 40 H 6.866490 5.127034 4.638532 4.612628 4.771473 41 H 3.908496 3.821086 2.739792 3.875011 3.818860 42 H 5.344771 6.099647 5.431096 6.173064 6.106077 43 H 4.865558 5.044484 4.688204 5.085152 5.396686 44 H 2.735431 1.091195 2.189015 2.810153 4.234038 45 H 3.311899 1.091434 2.178565 2.765691 4.189236 46 H 6.002356 4.198434 2.770034 2.164948 1.092005 47 H 6.785667 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024192 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774156 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539946 4.939433 3.765125 2.454939 2.421185 25 C 4.155741 3.758949 2.487257 3.722055 1.400474 26 C 3.861006 6.236269 5.758572 10.318892 6.777133 27 C 4.886595 7.252289 6.584915 10.595243 7.417062 28 C 6.136644 8.537556 7.934977 11.942418 8.798403 29 C 6.574808 8.974379 8.560386 12.966973 9.573347 30 C 5.854584 8.179603 7.946958 12.749725 9.092326 31 C 4.506721 6.814247 6.585725 11.490138 7.752045 32 H 6.804146 8.042647 7.147511 9.022762 7.256845 33 H 5.687873 7.593101 7.199475 11.312822 8.078821 34 H 2.488033 4.243607 3.227804 7.126628 3.828780 35 H 2.120851 4.259245 4.328788 9.803532 5.703656 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734775 2.724680 4.588538 2.160855 38 H 6.861842 5.068293 4.649363 2.673665 3.405601 39 H 6.185304 5.879682 4.636447 2.673585 3.405832 40 H 3.776383 4.027548 2.685850 4.597475 2.150748 41 H 4.924709 7.180035 6.336576 9.862505 6.983314 42 H 7.639927 10.041118 9.638480 13.991987 10.646733 43 H 6.488476 8.720487 8.631208 13.624312 9.850666 44 H 3.342568 5.069309 4.941294 9.816877 6.063078 45 H 2.572017 3.923601 3.506234 8.053243 4.429921 46 H 2.756917 4.791063 4.173856 8.553441 5.068267 47 H 2.695008 4.494700 4.395693 9.426678 5.581023 48 H 3.437686 5.711732 5.399027 10.228934 6.520767 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038048 9.086334 9.047939 7.954676 6.739789 27 C 8.738545 9.656456 9.421631 8.214821 7.122568 28 C 10.120461 11.042323 10.789780 9.564595 8.492853 29 C 10.854585 11.875529 11.751690 10.584778 9.432886 30 C 10.305536 11.423898 11.461373 10.390609 9.153031 31 C 8.942645 10.082184 10.175382 9.153612 7.886708 32 H 8.057339 8.513188 8.222557 7.434598 6.917318 33 H 9.090623 10.065533 10.130559 9.236173 8.169325 34 H 5.154222 6.040922 5.872235 4.756039 3.572874 35 H 6.798311 8.069825 8.394560 7.545690 6.169635 36 H 2.924801 4.245391 5.261255 5.280189 4.283856 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326017 9.129256 8.760772 7.498895 6.507908 42 H 11.933866 12.945200 12.795218 11.608922 10.477274 43 H 11.013736 12.184158 12.307311 11.285649 10.016044 44 H 7.009820 8.170623 8.489886 7.732950 6.498036 45 H 5.365359 6.456620 6.741943 6.029430 4.846967 46 H 6.425044 7.410696 7.279954 6.124935 4.893567 47 H 6.780324 7.933999 8.075706 7.110623 5.798380 48 H 7.825472 8.926286 8.915616 7.805060 6.523267 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532170 5.462010 6.242874 7.012823 7.067964 33 H 3.045923 3.541861 3.909875 3.885653 3.429400 34 H 3.199681 3.616851 5.002723 5.884062 5.638903 35 H 2.743144 4.022333 4.969867 5.021929 4.066189 36 H 7.287331 8.326288 9.605123 10.008587 9.167345 37 H 8.326627 9.165941 10.529954 11.148018 10.475244 38 H 10.060330 10.675472 12.061589 12.863421 12.365182 39 H 8.191104 8.268983 9.570573 10.685160 10.631296 40 H 5.930194 6.197155 7.547887 8.539829 8.353045 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991180 4.918367 4.970057 4.035699 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347295 3.693904 4.799843 5.516129 5.289565 47 H 4.007515 4.730840 5.656442 5.989883 5.435205 48 H 2.667805 3.178172 3.938522 4.280682 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374543 0.000000 33 H 2.971436 4.165303 0.000000 34 H 4.434302 4.969825 4.927910 0.000000 35 H 2.796883 7.125156 4.719168 3.514310 0.000000 36 H 7.806061 8.863916 8.517294 5.284343 5.202044 37 H 9.093745 8.522329 9.255482 5.683296 6.805678 38 H 11.009835 9.281922 10.905763 7.065005 8.938920 39 H 9.467011 7.469839 9.522321 5.036733 8.088366 40 H 7.143040 6.522775 7.582554 2.782058 5.628248 41 H 3.371854 5.124222 4.131609 3.185922 4.516424 42 H 3.388285 7.770974 4.647668 6.937099 6.028658 43 H 2.134574 7.861051 3.941261 6.556686 4.534350 44 H 2.800191 5.165190 2.693354 3.631600 2.579423 45 H 4.099313 4.605136 3.798212 2.526667 3.094746 46 H 4.288232 7.320811 6.178271 2.622851 3.062951 47 H 4.441879 8.546473 6.759167 3.892483 2.514694 48 H 3.111371 7.776526 5.647436 3.724599 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304471 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294618 4.960210 4.302439 0.000000 40 H 4.753942 4.298274 4.959764 2.479107 0.000000 41 H 8.256807 8.866076 10.171246 7.448344 5.534981 42 H 11.070800 12.231100 13.937443 11.670275 9.564884 43 H 9.656359 11.097764 13.092242 11.580572 9.260339 44 H 5.955254 7.009424 8.973270 8.261303 6.070300 45 H 4.829241 5.475360 7.278098 6.601074 4.538463 46 H 5.804291 6.860692 8.437869 6.353059 4.009023 47 H 5.388513 6.968582 8.867215 7.527399 5.133021 48 H 6.710713 8.105309 9.917966 8.070514 5.680464 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967391 4.507334 0.000000 45 H 4.552389 7.169372 6.066998 1.778024 0.000000 46 H 3.522390 6.479080 6.126364 4.755359 4.377986 47 H 4.895796 6.910303 6.019843 4.914844 4.848756 48 H 3.518337 5.183173 4.621490 4.442040 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358660 0.0722459 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870837470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000025 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2260 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 416. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000087 -0.000002882 -0.000001163 2 9 -0.000001070 -0.000001284 -0.000000268 3 9 0.000000946 0.000002844 0.000000933 4 8 0.000000362 0.000000927 0.000000252 5 7 -0.000002191 0.000000582 0.000000899 6 7 -0.000001963 0.000001594 0.000001277 7 7 -0.000002965 0.000002055 0.000001667 8 7 0.000000664 -0.000000921 -0.000000593 9 7 0.000001295 0.000001239 0.000000153 10 6 -0.000002493 0.000002116 0.000001555 11 6 -0.000002397 0.000001292 0.000001021 12 6 -0.000001335 -0.000000154 0.000000251 13 6 0.000000060 -0.000000201 0.000000005 14 6 0.000000473 -0.000001097 -0.000000580 15 6 0.000001761 -0.000000904 -0.000000885 16 6 0.000000339 -0.000001478 -0.000000798 17 6 0.000000215 -0.000002568 -0.000001108 18 6 0.000000383 -0.000001490 -0.000000579 19 6 0.000001153 0.000000819 0.000000033 20 6 0.000000630 -0.000000875 -0.000000583 21 6 0.000000228 -0.000001363 -0.000000591 22 6 0.000000313 -0.000000811 -0.000000443 23 6 0.000001001 0.000000199 -0.000000133 24 6 0.000001359 0.000000748 -0.000000148 25 6 0.000001209 0.000000166 -0.000000264 26 6 -0.000000026 0.000000408 0.000000138 27 6 0.000000388 0.000001454 0.000000592 28 6 0.000000642 0.000001785 0.000000428 29 6 0.000000008 0.000001138 0.000000475 30 6 -0.000000515 0.000000053 0.000000227 31 6 -0.000000326 -0.000000308 -0.000000115 32 1 -0.000002783 0.000002905 0.000001953 33 1 -0.000002570 0.000000773 0.000001027 34 1 0.000000505 0.000000554 0.000000060 35 1 0.000000126 -0.000001751 -0.000000713 36 1 0.000000036 -0.000003224 -0.000001351 37 1 -0.000000246 -0.000002209 -0.000000829 38 1 0.000000067 -0.000001226 -0.000000517 39 1 0.000001835 0.000001551 0.000000133 40 1 0.000001528 0.000000565 -0.000000181 41 1 0.000000855 0.000001988 0.000000590 42 1 0.000000105 0.000001440 0.000000550 43 1 -0.000000820 -0.000000498 0.000000017 44 1 -0.000001824 -0.000000914 0.000000142 45 1 -0.000001479 -0.000000584 0.000000182 46 1 0.000002243 -0.000000203 -0.000000682 47 1 0.000002278 -0.000001615 -0.000001277 48 1 0.000001909 -0.000000637 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003224 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000048 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 86 DE= -6.28D-11 DEPred=-2.67D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00104 0.00182 0.00277 0.00375 0.00472 Eigenvalues --- 0.00713 0.00950 0.00953 0.01365 0.01635 Eigenvalues --- 0.01750 0.01809 0.01926 0.02082 0.02102 Eigenvalues --- 0.02148 0.02155 0.02173 0.02199 0.02203 Eigenvalues --- 0.02210 0.02213 0.02225 0.02233 0.02247 Eigenvalues --- 0.02258 0.02266 0.02288 0.02304 0.02354 Eigenvalues --- 0.02495 0.02761 0.02837 0.03667 0.04526 Eigenvalues --- 0.04868 0.04966 0.05164 0.05478 0.05566 Eigenvalues --- 0.05663 0.05943 0.06753 0.07008 0.07481 Eigenvalues --- 0.07855 0.08379 0.08710 0.09416 0.12653 Eigenvalues --- 0.14503 0.15322 0.15670 0.15892 0.15975 Eigenvalues --- 0.15978 0.15987 0.15998 0.16000 0.16002 Eigenvalues --- 0.16013 0.16040 0.16243 0.17763 0.18045 Eigenvalues --- 0.19236 0.19428 0.20469 0.21928 0.22018 Eigenvalues --- 0.22606 0.22854 0.23239 0.23377 0.23956 Eigenvalues --- 0.24088 0.24667 0.24787 0.24883 0.24966 Eigenvalues --- 0.25089 0.25239 0.25789 0.26524 0.26764 Eigenvalues --- 0.28116 0.29334 0.30300 0.30485 0.30983 Eigenvalues --- 0.33357 0.33611 0.34142 0.34510 0.34604 Eigenvalues --- 0.34641 0.34725 0.34990 0.35383 0.35492 Eigenvalues --- 0.35495 0.35543 0.35547 0.35572 0.35599 Eigenvalues --- 0.35764 0.35983 0.36103 0.36371 0.37806 Eigenvalues --- 0.38856 0.39456 0.39730 0.41998 0.42525 Eigenvalues --- 0.42963 0.43913 0.45731 0.45906 0.46294 Eigenvalues --- 0.46648 0.46931 0.47225 0.47286 0.47552 Eigenvalues --- 0.48079 0.49574 0.50228 0.50625 0.52673 Eigenvalues --- 0.53004 0.53650 0.54174 0.56089 0.60057 Eigenvalues --- 0.64698 0.68374 1.29741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-5.32372566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68654 0.31346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 -0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 -0.00000 0.00000 0.00000 2.11177 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 -0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 -0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 0.00000 1.93283 A19 1.91820 0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 0.00000 -0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 -0.00000 0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 -0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 -0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.196777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962980 7.948281 6.665636 2 9 0 -2.010520 10.803509 2.889478 3 9 0 2.351568 9.527633 -0.056480 4 8 0 1.106999 8.410719 4.443498 5 7 0 1.133774 11.171677 5.057072 6 7 0 2.183362 10.902672 5.859228 7 7 0 2.699780 12.557986 4.411457 8 7 0 -0.483237 7.355967 6.490840 9 7 0 3.712856 4.223817 12.038468 10 6 0 3.095170 11.758115 5.437194 11 6 0 1.460196 12.154665 4.198916 12 6 0 -0.086807 10.393293 5.138231 13 6 0 -0.044898 9.172973 4.183261 14 6 0 -1.330338 8.308395 4.366555 15 6 0 -1.303956 7.079817 3.447385 16 6 0 -1.463460 7.861271 5.799182 17 6 0 -2.194629 7.256385 8.036300 18 6 0 -0.876048 7.013172 7.769882 19 6 0 2.938090 4.697242 11.319826 20 6 0 0.107402 6.424094 8.696800 21 6 0 -0.143071 6.371250 10.074285 22 6 0 0.779542 5.802801 10.938206 23 6 0 1.975708 5.284913 10.427241 24 6 0 2.242359 5.339722 9.054897 25 6 0 1.310094 5.907263 8.199061 26 6 0 0.061689 9.664239 2.744581 27 6 0 1.175928 9.352357 1.966547 28 6 0 1.266809 9.841254 0.672421 29 6 0 0.287965 10.639860 0.103565 30 6 0 -0.828558 10.957013 0.870750 31 6 0 -0.919289 10.467362 2.162878 32 1 0 4.076034 11.811274 5.887860 33 1 0 0.771431 12.538896 3.458887 34 1 0 0.972237 7.973956 5.304229 35 1 0 -2.195432 8.928866 4.119162 36 1 0 -2.751113 7.052091 8.938933 37 1 0 -1.057184 6.791591 10.479489 38 1 0 0.584270 5.765033 12.003815 39 1 0 3.171298 4.937030 8.667248 40 1 0 1.505720 5.947161 7.133803 41 1 0 1.965929 8.735280 2.374544 42 1 0 0.401508 11.001134 -0.911379 43 1 0 -1.627575 11.577922 0.483178 44 1 0 -0.935353 11.038206 4.904219 45 1 0 -0.170914 10.053442 6.171989 46 1 0 -0.416226 6.479062 3.655962 47 1 0 -2.192000 6.465918 3.611654 48 1 0 -1.283489 7.386432 2.399209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828962 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660093 4.226031 4.800651 0.000000 5 N 5.455378 3.836743 5.507660 2.828441 0.000000 6 N 5.988619 5.139835 6.075741 3.061484 1.348130 7 N 7.641829 5.251813 5.409876 4.442724 2.188846 8 N 2.555487 5.214207 7.457859 2.798743 4.385209 9 N 9.343754 12.639360 13.276722 9.055618 10.181567 10 C 7.261204 5.785343 5.975654 4.018123 2.082180 11 C 6.583529 3.947926 5.079788 3.768514 1.345083 12 C 4.072274 2.987615 5.803453 2.416283 1.449926 13 C 4.022096 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882704 2.440696 3.840188 15 C 3.723403 3.830976 5.624209 2.928523 5.027618 16 C 1.734033 4.174017 7.184705 2.957538 4.272603 17 C 1.716917 6.253461 9.556128 5.014127 5.939999 18 C 2.539502 6.282677 8.831306 4.117092 5.356481 19 C 8.188612 11.525884 12.373239 8.026625 9.186727 20 C 3.984472 7.575609 9.554483 4.799630 6.069646 21 C 4.696573 8.646024 10.900384 6.117832 7.060230 22 C 6.071607 9.877933 11.714469 7.006405 7.971076 23 C 6.755282 10.156908 11.315934 6.806651 8.012587 24 C 6.293544 9.271049 10.028346 5.655535 7.157043 25 C 4.977580 7.949301 9.074454 4.518053 6.133290 26 C 5.240974 2.369173 3.620518 2.355908 2.961309 27 C 6.417431 3.620924 2.346378 2.650796 3.586509 28 C 7.575823 4.072120 1.344007 4.036458 4.583982 29 C 7.802180 3.615401 2.349706 4.947211 5.053262 30 C 6.869419 2.344325 3.607781 4.795260 4.628404 31 C 5.549529 1.353413 4.062899 3.679246 3.617664 32 H 8.066930 6.859448 6.597271 4.739739 3.123490 33 H 6.730736 3.327919 4.891047 4.257218 2.134192 34 H 4.164135 4.768043 5.749233 0.974567 3.211323 35 H 2.834644 2.249578 6.202396 3.358529 4.122316 36 H 2.452738 7.156642 10.634055 6.077815 6.865288 37 H 4.417631 8.637859 11.406672 6.613506 7.306713 38 H 6.770946 10.732676 12.756615 8.026911 8.819920 39 H 7.120635 9.728794 9.891867 5.845332 7.487035 40 H 4.918631 7.345907 8.076844 3.669583 5.634422 41 H 6.582323 4.511638 2.585811 2.263553 3.718127 42 H 8.834639 4.505935 2.589361 5.990215 6.015622 43 H 7.292488 2.556686 4.508712 5.761354 5.358227 44 H 4.094080 2.295702 6.139562 3.359636 2.079054 45 H 3.531432 3.836878 6.740417 2.705417 2.048341 46 H 4.207457 4.672271 5.544069 2.582969 5.136754 47 H 3.481180 4.401042 6.593430 3.918878 5.940890 48 H 4.619390 3.527797 4.881474 3.307977 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482053 6.443324 0.000000 9 N 9.226563 11.342662 7.628482 0.000000 10 C 1.319579 1.359508 5.770101 10.036135 0.000000 11 C 2.201611 1.320761 5.661921 11.376792 2.088952 12 C 2.435769 3.602661 3.348441 10.005656 3.475211 13 C 3.281138 4.363902 2.969608 10.015944 4.256211 14 C 4.615673 5.856867 2.477355 10.048673 5.712438 15 C 5.708993 6.853443 3.164247 10.350452 6.722955 16 C 4.749004 6.427867 1.301753 8.885607 6.008122 17 C 6.099333 8.074757 2.308079 7.753206 7.416394 18 C 5.304602 7.403413 1.381215 6.859984 6.612601 19 C 8.300307 10.467743 6.487943 1.157947 9.191624 20 C 5.693776 7.918915 2.466475 5.385840 6.928460 21 C 6.611564 8.855795 3.731816 4.830907 7.810706 22 C 7.333172 9.587403 4.877089 3.508290 8.431432 23 C 7.243554 9.466336 5.082413 2.596086 8.249612 24 C 6.415777 8.595005 4.250706 3.508462 7.416929 25 C 5.584938 7.778772 2.869285 4.832008 6.711697 26 C 3.966894 4.255793 4.433906 11.371260 4.564700 27 C 4.309451 4.309961 5.216094 11.583675 4.638593 28 C 5.373049 4.838846 6.564550 12.912234 5.451634 29 C 6.065415 5.296603 7.223295 13.976316 6.130130 30 C 5.827481 5.248704 6.683726 13.808632 6.073698 31 C 4.845508 4.745997 5.348101 12.568449 5.338827 32 H 2.099663 2.152073 6.403147 9.774016 1.080750 33 H 3.229925 2.150880 6.134304 12.304541 3.150092 34 H 3.217487 4.979435 1.976957 8.180740 4.341011 35 H 5.108579 6.100742 3.321217 10.943526 6.142664 36 H 6.975715 8.973581 3.350934 7.706436 8.281779 37 H 6.982044 9.175353 4.069061 5.637124 8.205678 38 H 8.167520 10.404974 5.836397 3.487778 9.238082 39 H 6.667074 8.741455 4.893223 3.488135 7.547598 40 H 5.161475 7.248444 2.520730 5.647753 6.258755 41 H 4.109488 4.393249 4.984457 10.807242 4.448880 42 H 7.001845 6.003202 8.298366 14.986514 6.937810 43 H 6.624283 5.926037 7.431448 14.701286 6.846828 44 H 3.264476 3.970736 4.034930 10.905928 4.128856 45 H 2.522227 4.196797 2.734151 9.136946 3.756746 46 H 5.583957 6.872670 2.968163 9.612589 6.585673 47 H 6.624211 7.853820 3.464358 10.531170 7.700267 48 H 6.029489 6.830853 4.169266 11.308445 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754890 2.547284 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435241 2.956884 2.518746 1.506673 2.483358 17 C 7.216399 4.762553 4.810465 3.914174 4.677887 18 C 6.681675 4.355881 4.268419 3.669689 4.344137 19 C 10.416558 8.933483 8.936495 8.922325 9.254564 20 C 7.409484 5.334385 5.286924 4.936467 5.475241 21 C 8.398708 6.367465 6.524067 6.143315 6.765022 22 C 9.285876 7.447341 7.593882 7.342765 7.879349 23 C 9.287156 7.636958 7.628049 7.536796 7.918097 24 C 8.404510 6.804694 6.607435 6.599828 6.859189 25 C 7.419820 5.607538 5.350469 5.236928 5.548565 26 C 3.205174 2.506618 1.523976 2.531176 3.006353 27 C 3.594052 3.568981 2.537009 3.623708 3.675207 28 C 4.222019 4.698988 3.806990 4.768800 4.683460 29 C 4.521136 5.054613 4.348157 5.121300 5.137047 30 C 4.213011 4.367994 3.843130 4.414477 4.679498 31 C 3.557302 3.090508 2.553811 3.112281 3.643266 32 H 3.132580 4.461150 5.181541 6.619168 7.568811 33 H 1.081515 2.856638 3.538438 4.810242 5.840283 34 H 4.351798 2.646189 1.931004 2.508572 3.070572 35 H 4.876039 2.762127 2.165293 1.092967 2.159861 36 H 8.138743 5.719046 5.868403 4.950106 5.679096 37 H 8.633965 6.514823 6.807216 6.304227 7.042334 38 H 10.124776 8.307068 8.554004 8.274186 8.860393 39 H 8.659567 7.269113 6.956526 7.080027 7.201833 40 H 6.866494 5.127039 4.638531 4.612624 4.771463 41 H 3.908490 3.821086 2.739791 3.875011 3.818861 42 H 5.344771 6.099648 5.431097 6.173064 6.106076 43 H 4.865560 5.044486 4.688205 5.085152 5.396684 44 H 2.735432 1.091195 2.189015 2.810154 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189236 46 H 6.002352 4.198433 2.770033 2.164948 1.092005 47 H 6.785666 4.710260 3.502132 2.169575 1.092006 48 H 5.788160 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024192 2.501918 3.721187 1.401069 22 C 5.973100 4.402233 3.774156 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939433 3.765124 2.454939 2.421185 25 C 4.155740 3.758950 2.487257 3.722055 1.400474 26 C 3.861006 6.236267 5.758573 10.318894 6.777134 27 C 4.886594 7.252287 6.584914 10.595242 7.417060 28 C 6.136643 8.537554 7.934976 11.942415 8.798402 29 C 6.574808 8.974378 8.560386 12.966973 9.573347 30 C 5.854585 8.179603 7.946959 12.749728 9.092328 31 C 4.506722 6.814247 6.585726 11.490142 7.752048 32 H 6.804145 8.042638 7.147511 9.022783 7.256851 33 H 5.687872 7.593099 7.199478 11.312838 8.078828 34 H 2.488031 4.243603 3.227802 7.126629 3.828779 35 H 2.120851 4.259245 4.328789 9.803533 5.703656 36 H 3.488675 1.079887 2.209992 6.601591 2.936684 37 H 4.818148 2.734774 2.724680 4.588538 2.160856 38 H 6.861843 5.068292 4.649363 2.673665 3.405601 39 H 6.185303 5.879683 4.636447 2.673585 3.405832 40 H 3.776382 4.027549 2.685851 4.597475 2.150748 41 H 4.924708 7.180032 6.336573 9.862501 6.983310 42 H 7.639927 10.041118 9.638479 13.991987 10.646732 43 H 6.488477 8.720487 8.631210 13.624316 9.850669 44 H 3.342569 5.069308 4.941299 9.816894 6.063088 45 H 2.572017 3.923596 3.506239 8.053261 4.429931 46 H 2.756918 4.791066 4.173853 8.553428 5.068260 47 H 2.695007 4.494702 4.395688 9.426662 5.581013 48 H 3.437686 5.711733 5.399024 10.228924 6.520761 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038051 9.086337 9.047941 7.954676 6.739788 27 C 8.738545 9.656456 9.421629 8.214818 7.122564 28 C 10.120461 11.042323 10.789778 9.564591 8.492849 29 C 10.854587 11.875531 11.751690 10.584775 9.432883 30 C 10.305540 11.423903 11.461376 10.390609 9.153030 31 C 8.942651 10.082190 10.175386 9.153614 7.886708 32 H 8.057348 8.513202 8.222574 7.434613 6.917328 33 H 9.090635 10.065548 10.130573 9.236182 8.169331 34 H 5.154222 6.040922 5.872236 4.756039 3.572873 35 H 6.798314 8.069828 8.394561 7.545689 6.169633 36 H 2.924799 4.245391 5.261256 5.280191 4.283858 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326015 9.129253 8.760768 7.498890 6.507903 42 H 11.933868 12.945202 12.795218 11.608919 10.477270 43 H 11.013742 12.184164 12.307315 11.285650 10.016044 44 H 7.009833 8.170638 8.489901 7.732962 6.498046 45 H 5.365372 6.456635 6.741959 6.029445 4.846979 46 H 6.425037 7.410686 7.279942 6.124922 4.893556 47 H 6.780315 7.933987 8.075691 7.110608 5.798367 48 H 7.825468 8.926280 8.915607 7.805051 6.523259 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532173 5.462013 6.242879 7.012828 7.067969 33 H 3.045919 3.541853 3.909867 3.885648 3.429398 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743144 4.022333 4.969868 5.021930 4.066190 36 H 7.287329 8.326286 9.605121 10.008586 9.167345 37 H 8.326632 9.165943 10.529957 11.148022 10.475251 38 H 10.060334 10.675472 12.061590 12.863424 12.365188 39 H 8.191102 8.268979 9.570567 10.685155 10.631294 40 H 5.930191 6.197149 7.547880 8.539823 8.353041 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991179 4.918367 4.970057 4.035699 45 H 3.457270 4.471158 5.688350 6.113937 5.417755 46 H 3.347293 3.693901 4.799840 5.516126 5.289562 47 H 4.007516 4.730840 5.656443 5.989883 5.435206 48 H 2.667806 3.178174 3.938524 4.280682 3.910523 31 32 33 34 35 31 C 0.000000 32 H 6.374547 0.000000 33 H 2.971435 4.165303 0.000000 34 H 4.434302 4.969828 4.927909 0.000000 35 H 2.796884 7.125157 4.719169 3.514309 0.000000 36 H 7.806060 8.863905 8.517291 5.284339 5.202044 37 H 9.093752 8.522335 9.255496 5.683296 6.805683 38 H 11.009843 9.281937 10.905781 7.065006 8.938923 39 H 9.467011 7.469857 9.522329 5.036733 8.088364 40 H 7.143037 6.522784 7.582555 2.782057 5.628245 41 H 3.371854 5.124224 4.131600 3.185921 4.516425 42 H 3.388285 7.770980 4.647664 6.937098 6.028660 43 H 2.134573 7.861056 3.941262 6.556686 4.534351 44 H 2.800192 5.165190 2.693356 3.631602 2.579424 45 H 4.099313 4.605136 3.798213 2.526670 3.094744 46 H 4.288229 7.320810 6.178265 2.622847 3.062951 47 H 4.441880 8.546473 6.759166 3.892479 2.514695 48 H 3.111370 7.776529 5.647432 3.724598 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304467 0.000000 38 H 4.709013 2.464095 0.000000 39 H 6.294620 4.960210 4.302439 0.000000 40 H 4.753944 4.298274 4.959764 2.479107 0.000000 41 H 8.256804 8.866075 10.171244 7.448337 5.534974 42 H 11.070800 12.231105 13.937446 11.670270 9.564877 43 H 9.656359 11.097772 13.092251 11.580571 9.260335 44 H 5.955251 7.009438 8.973287 8.261314 6.070306 45 H 4.829235 5.475372 7.278114 6.601088 4.538472 46 H 5.804295 6.860687 8.437860 6.353045 4.009011 47 H 5.388516 6.968575 8.867203 7.527383 5.133008 48 H 6.710715 8.105306 9.917960 8.070502 5.680455 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967391 4.507335 0.000000 45 H 4.552389 7.169372 6.066999 1.778024 0.000000 46 H 3.522388 6.479077 6.126361 4.755358 4.377986 47 H 4.895796 6.910304 6.019844 4.914845 4.848756 48 H 3.518340 5.183172 4.621488 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358660 0.0722458 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869124286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000018 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2927 2754. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2773 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 -0.000002914 -0.000001224 2 9 -0.000000971 -0.000001323 -0.000000250 3 9 0.000001016 0.000002811 0.000000872 4 8 0.000000416 0.000000831 0.000000179 5 7 -0.000002037 0.000000814 0.000000890 6 7 -0.000001983 0.000001320 0.000001119 7 7 -0.000002895 0.000002165 0.000001649 8 7 0.000000586 -0.000000839 -0.000000461 9 7 0.000001273 0.000001305 0.000000175 10 6 -0.000002633 0.000002184 0.000001586 11 6 -0.000002473 0.000001149 0.000001138 12 6 -0.000001385 -0.000000281 0.000000248 13 6 -0.000000101 -0.000000036 -0.000000006 14 6 0.000000518 -0.000001084 -0.000000601 15 6 0.000001831 -0.000000866 -0.000000862 16 6 0.000000484 -0.000001514 -0.000000742 17 6 0.000000222 -0.000002627 -0.000001136 18 6 0.000000458 -0.000001481 -0.000000688 19 6 0.000001302 0.000000687 0.000000102 20 6 0.000000624 -0.000000896 -0.000000525 21 6 0.000000217 -0.000001359 -0.000000698 22 6 0.000000346 -0.000000803 -0.000000412 23 6 0.000000887 0.000000285 -0.000000200 24 6 0.000001399 0.000000727 -0.000000165 25 6 0.000001123 0.000000188 -0.000000242 26 6 -0.000000048 0.000000353 0.000000198 27 6 0.000000492 0.000001439 0.000000441 28 6 0.000000480 0.000001814 0.000000606 29 6 0.000000076 0.000001112 0.000000453 30 6 -0.000000444 0.000000078 0.000000148 31 6 -0.000000493 -0.000000263 0.000000017 32 1 -0.000002769 0.000002893 0.000001934 33 1 -0.000002578 0.000000808 0.000001053 34 1 0.000000487 0.000000531 0.000000105 35 1 0.000000112 -0.000001709 -0.000000742 36 1 0.000000036 -0.000003226 -0.000001337 37 1 -0.000000239 -0.000002205 -0.000000833 38 1 0.000000090 -0.000001216 -0.000000507 39 1 0.000001824 0.000001550 0.000000154 40 1 0.000001509 0.000000553 -0.000000173 41 1 0.000000843 0.000001972 0.000000571 42 1 0.000000096 0.000001451 0.000000566 43 1 -0.000000808 -0.000000481 0.000000028 44 1 -0.000001839 -0.000000881 0.000000122 45 1 -0.000001456 -0.000000568 0.000000176 46 1 0.000002229 -0.000000210 -0.000000685 47 1 0.000002244 -0.000001617 -0.000001272 48 1 0.000001907 -0.000000619 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003226 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000036 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 87 DE= 1.23D-11 DEPred=-7.20D-12 R=-1.71D+00 Trust test=-1.71D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00094 0.00201 0.00324 0.00345 0.00465 Eigenvalues --- 0.00722 0.00923 0.01039 0.01360 0.01633 Eigenvalues --- 0.01728 0.01800 0.01918 0.02078 0.02101 Eigenvalues --- 0.02147 0.02155 0.02174 0.02196 0.02203 Eigenvalues --- 0.02209 0.02211 0.02225 0.02233 0.02246 Eigenvalues --- 0.02258 0.02268 0.02287 0.02306 0.02364 Eigenvalues --- 0.02493 0.02628 0.02833 0.03657 0.04499 Eigenvalues --- 0.04880 0.04971 0.05087 0.05445 0.05563 Eigenvalues --- 0.05662 0.05927 0.06762 0.06872 0.07440 Eigenvalues --- 0.07752 0.08497 0.08711 0.09303 0.12679 Eigenvalues --- 0.14634 0.15097 0.15524 0.15887 0.15976 Eigenvalues --- 0.15982 0.15987 0.15999 0.16000 0.16002 Eigenvalues --- 0.16012 0.16041 0.16218 0.17568 0.18071 Eigenvalues --- 0.19111 0.19890 0.20531 0.21864 0.22020 Eigenvalues --- 0.22711 0.22859 0.23015 0.23339 0.23857 Eigenvalues --- 0.24160 0.24651 0.24777 0.24815 0.24966 Eigenvalues --- 0.25071 0.25164 0.25868 0.26094 0.26838 Eigenvalues --- 0.27740 0.29308 0.30333 0.30706 0.31168 Eigenvalues --- 0.33180 0.33513 0.34165 0.34499 0.34584 Eigenvalues --- 0.34633 0.34718 0.34984 0.35386 0.35491 Eigenvalues --- 0.35493 0.35542 0.35556 0.35581 0.35603 Eigenvalues --- 0.35762 0.35987 0.36059 0.36448 0.37726 Eigenvalues --- 0.38425 0.39511 0.39831 0.41840 0.42531 Eigenvalues --- 0.42932 0.43590 0.45745 0.45910 0.46270 Eigenvalues --- 0.46671 0.46957 0.47120 0.47257 0.47579 Eigenvalues --- 0.48078 0.49500 0.50081 0.51205 0.52618 Eigenvalues --- 0.53025 0.53645 0.54169 0.56120 0.60043 Eigenvalues --- 0.64785 0.68234 1.29749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.95015517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.44773526D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 -0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23918 -0.00000 0.00000 -0.00001 -0.00001 1.23917 D6 -0.88045 0.00000 0.00000 -0.00001 -0.00001 -0.88047 D7 -2.97873 -0.00000 0.00000 -0.00001 -0.00001 -2.97874 D8 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 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0.00000 0.00056 D104 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.507652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962991 7.948240 6.665615 2 9 0 -2.010513 10.803519 2.889494 3 9 0 2.351562 9.527649 -0.056484 4 8 0 1.106997 8.410700 4.443486 5 7 0 1.133781 11.171658 5.057079 6 7 0 2.183382 10.902635 5.859212 7 7 0 2.699775 12.557985 4.411473 8 7 0 -0.483239 7.355958 6.490833 9 7 0 3.712866 4.223876 12.038489 10 6 0 3.095182 11.758089 5.437183 11 6 0 1.460187 12.154668 4.198943 12 6 0 -0.086799 10.393272 5.138240 13 6 0 -0.044897 9.172962 4.183259 14 6 0 -1.330339 8.308386 4.366546 15 6 0 -1.303961 7.079813 3.447368 16 6 0 -1.463465 7.861253 5.799171 17 6 0 -2.194641 7.256349 8.036282 18 6 0 -0.876054 7.013155 7.769871 19 6 0 2.938097 4.697287 11.319841 20 6 0 0.107398 6.424091 8.696795 21 6 0 -0.143062 6.371288 10.074283 22 6 0 0.779554 5.802854 10.938211 23 6 0 1.975710 5.284941 10.427248 24 6 0 2.242348 5.339708 9.054900 25 6 0 1.310080 5.907235 8.199058 26 6 0 0.061689 9.664240 2.744583 27 6 0 1.175926 9.352360 1.966544 28 6 0 1.266807 9.841269 0.672422 29 6 0 0.287966 10.639885 0.103576 30 6 0 -0.828554 10.957037 0.870766 31 6 0 -0.919286 10.467374 2.162889 32 1 0 4.076054 11.811238 5.887835 33 1 0 0.771410 12.538916 3.458934 34 1 0 0.972239 7.973939 5.304219 35 1 0 -2.195432 8.928861 4.119157 36 1 0 -2.751126 7.052042 8.938911 37 1 0 -1.057166 6.791652 10.479485 38 1 0 0.584294 5.765118 12.003824 39 1 0 3.171279 4.936997 8.667252 40 1 0 1.505695 5.947103 7.133796 41 1 0 1.965924 8.735274 2.374534 42 1 0 0.401509 11.001169 -0.911365 43 1 0 -1.627568 11.577954 0.483201 44 1 0 -0.935347 11.038188 4.904238 45 1 0 -0.170902 10.053413 6.171996 46 1 0 -0.416235 6.479053 3.655945 47 1 0 -2.192009 6.465919 3.611630 48 1 0 -1.283488 7.386436 2.399194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828967 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660100 4.226032 4.800651 0.000000 5 N 5.455397 3.836735 5.507657 2.828445 0.000000 6 N 5.988648 5.139826 6.075717 3.061474 1.348130 7 N 7.641847 5.251798 5.409883 4.442739 2.188846 8 N 2.555487 5.214200 7.457861 2.798742 4.385199 9 N 9.343753 12.639339 13.276729 9.055612 10.181524 10 C 7.261230 5.785331 5.975635 4.018124 2.082181 11 C 6.583542 3.947914 5.079807 3.768533 1.345083 12 C 4.072289 2.987614 5.803453 2.416283 1.449927 13 C 4.022103 2.862900 4.883056 1.405568 2.479442 14 C 2.842706 2.978257 5.882703 2.440696 3.840189 15 C 3.723393 3.830982 5.624209 2.928520 5.027619 16 C 1.734033 4.174016 7.184706 2.957541 4.272607 17 C 1.716917 6.253459 9.556130 5.014132 5.940007 18 C 2.539502 6.282669 8.831309 4.117093 5.356475 19 C 8.188611 11.525865 12.373245 8.026619 9.186687 20 C 3.984471 7.575598 9.554488 4.799630 6.069628 21 C 4.696573 8.645996 10.900377 6.117820 7.060185 22 C 6.071607 9.877904 11.714463 7.006392 7.971026 23 C 6.755280 10.156891 11.315939 6.806647 8.012553 24 C 6.293542 9.271046 10.028364 5.655541 7.157034 25 C 4.977578 7.949303 9.074473 4.518064 6.133292 26 C 5.240978 2.369173 3.620518 2.355908 2.961305 27 C 6.417434 3.620925 2.346378 2.650796 3.586507 28 C 7.575824 4.072120 1.344007 4.036458 4.583978 29 C 7.802181 3.615401 2.349706 4.947211 5.053255 30 C 6.869422 2.344324 3.607781 4.795260 4.628395 31 C 5.549532 1.353413 4.062899 3.679246 3.617656 32 H 8.066961 6.859435 6.597240 4.739736 3.123490 33 H 6.730741 3.327907 4.891091 4.257244 2.134192 34 H 4.164144 4.768044 5.749234 0.974567 3.211321 35 H 2.834645 2.249580 6.202393 3.358529 4.122317 36 H 2.452739 7.156643 10.634057 6.077821 6.865300 37 H 4.417632 8.637819 11.406654 6.613486 7.306654 38 H 6.770947 10.732638 12.756602 8.026894 8.819856 39 H 7.120633 9.728800 9.891896 5.845346 7.487039 40 H 4.918627 7.345924 8.076876 3.669610 5.634452 41 H 6.582326 4.511638 2.585812 2.263552 3.718129 42 H 8.834640 4.505934 2.589361 5.990215 6.015614 43 H 7.292491 2.556685 4.508712 5.761354 5.358216 44 H 4.094090 2.295702 6.139565 3.359636 2.079053 45 H 3.531456 3.836880 6.740416 2.705416 2.048342 46 H 4.207445 4.672278 5.544075 2.582967 5.136757 47 H 3.481166 4.401046 6.593428 3.918877 5.940891 48 H 4.619383 3.527807 4.881469 3.307971 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482045 6.443321 0.000000 9 N 9.226516 11.342623 7.628481 0.000000 10 C 1.319579 1.359508 5.770098 10.036092 0.000000 11 C 2.201611 1.320761 5.661915 11.376753 2.088952 12 C 2.435770 3.602661 3.348425 10.005616 3.475212 13 C 3.281131 4.363907 2.969603 10.015931 4.256208 14 C 4.615671 5.856870 2.477355 10.048674 5.712439 15 C 5.708986 6.853449 3.164256 10.350472 6.722952 16 C 4.749011 6.427874 1.301753 8.885607 6.008130 17 C 6.099354 8.074769 2.308079 7.753205 7.416415 18 C 5.304604 7.403413 1.381215 6.859983 6.612605 19 C 8.300265 10.467708 6.487942 1.157946 9.191586 20 C 5.693763 7.918904 2.466475 5.385839 6.928452 21 C 6.611526 8.855753 3.731811 4.830907 7.810669 22 C 7.333126 9.587354 4.877085 3.508290 8.431386 23 C 7.243519 9.466308 5.082412 2.596087 8.249583 24 C 6.415766 8.595008 4.250709 3.508462 7.416927 25 C 5.584940 7.778787 2.869290 4.832009 6.711709 26 C 3.966878 4.255793 4.433904 11.371251 4.564688 27 C 4.309430 4.309968 5.216094 11.583673 4.638579 28 C 5.373025 4.838848 6.564551 12.912233 5.451614 29 C 6.065393 5.296594 7.223294 13.976311 6.130107 30 C 5.827462 5.248690 6.683723 13.808620 6.073677 31 C 4.845493 4.745986 5.348097 12.568435 5.338810 32 H 2.099663 2.152073 6.403146 9.773971 1.080750 33 H 3.229925 2.150880 6.134298 12.304504 3.150092 34 H 3.217475 4.979443 1.976960 8.180733 4.341009 35 H 5.108581 6.100741 3.321216 10.943523 6.142664 36 H 6.975742 8.973595 3.350934 7.706432 8.281805 37 H 6.981995 9.175291 4.069052 5.637125 8.205626 38 H 8.167461 10.404906 5.836392 3.487778 9.238021 39 H 6.667073 8.741477 4.893228 3.488136 7.547611 40 H 5.161504 7.248491 2.520741 5.647754 6.258796 41 H 4.109467 4.393264 4.984459 10.807245 4.448871 42 H 7.001821 6.003191 8.298366 14.986511 6.937785 43 H 6.624265 5.926017 7.431445 14.701271 6.846806 44 H 3.264479 3.970731 4.034910 10.905882 4.128856 45 H 2.522234 4.196797 2.734131 9.136897 3.756750 46 H 5.583948 6.872682 2.968172 9.612614 6.585673 47 H 6.624208 7.853825 3.464372 10.531203 7.700266 48 H 6.029476 6.830855 4.169273 11.308463 6.893003 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340075 1.550130 0.000000 14 C 4.754894 2.547284 1.559951 0.000000 15 C 5.827481 3.914018 2.551087 1.534592 0.000000 16 C 5.435245 2.956884 2.518747 1.506673 2.483357 17 C 7.216403 4.762555 4.810467 3.914174 4.677885 18 C 6.681669 4.355869 4.268415 3.669689 4.344142 19 C 10.416522 8.933445 8.936482 8.922325 9.254583 20 C 7.409468 5.334363 5.286917 4.936467 5.475252 21 C 8.398662 6.367421 6.524046 6.143309 6.765035 22 C 9.285825 7.447294 7.593861 7.342760 7.879365 23 C 9.287126 7.636924 7.628038 7.536796 7.918114 24 C 8.404509 6.804679 6.607436 6.599833 6.859204 25 C 7.419830 5.607532 5.350474 5.236935 5.548577 26 C 3.205182 2.506617 1.523976 2.531176 3.006355 27 C 3.594070 3.568981 2.537009 3.623708 3.675207 28 C 4.222033 4.698987 3.806990 4.768799 4.683461 29 C 4.521139 5.054612 4.348158 5.121300 5.137051 30 C 4.213006 4.367993 3.843130 4.414478 4.679504 31 C 3.557298 3.090507 2.553811 3.112282 3.643271 32 H 3.132580 4.461151 5.181536 6.619168 7.568805 33 H 1.081515 2.856638 3.538454 4.810250 5.840300 34 H 4.351807 2.646183 1.931003 2.508576 3.070577 35 H 4.876039 2.762130 2.165294 1.092967 2.159860 36 H 8.138749 5.719052 5.868407 4.950106 5.679093 37 H 8.633899 6.514767 6.807187 6.304215 7.042344 38 H 10.124707 8.307010 8.553976 8.274179 8.860409 39 H 8.659584 7.269109 6.956535 7.080036 7.201849 40 H 6.866535 5.127056 4.638552 4.612637 4.771472 41 H 3.908515 3.821086 2.739792 3.875010 3.818858 42 H 5.344774 6.099648 5.431097 6.173065 6.106080 43 H 4.865549 5.044484 4.688204 5.085154 5.396691 44 H 2.735425 1.091195 2.189014 2.810152 4.234038 45 H 3.311897 1.091434 2.178565 2.765694 4.189238 46 H 6.002368 4.198433 2.770036 2.164948 1.092005 47 H 6.785672 4.710260 3.502132 2.169575 1.092006 48 H 5.788168 4.239753 2.812236 2.173169 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535411 1.474233 4.227893 0.000000 21 C 4.715936 3.024195 2.501917 3.721187 1.401068 22 C 5.973097 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195670 4.263912 1.438140 2.789753 24 C 5.539947 4.939429 3.765124 2.454940 2.421185 25 C 4.155743 3.758945 2.487256 3.722056 1.400474 26 C 3.861006 6.236269 5.758570 10.318885 6.777130 27 C 4.886595 7.252289 6.584915 10.595240 7.417061 28 C 6.136644 8.537556 7.934976 11.942415 8.798402 29 C 6.574809 8.974379 8.560385 12.966968 9.573345 30 C 5.854585 8.179603 7.946956 12.749717 9.092323 31 C 4.506722 6.814247 6.585722 11.490129 7.752041 32 H 6.804154 8.042665 7.147520 9.022745 7.256848 33 H 5.687874 7.593095 7.199469 11.312804 8.078811 34 H 2.488038 4.243611 3.227806 7.126622 3.828779 35 H 2.120851 4.259245 4.328787 9.803529 5.703654 36 H 3.488676 1.079887 2.209991 6.601587 2.936682 37 H 4.818140 2.734782 2.724679 4.588539 2.160855 38 H 6.861838 5.068297 4.649363 2.673665 3.405600 39 H 6.185307 5.879678 4.636447 2.673585 3.405832 40 H 3.776388 4.027541 2.685849 4.597476 2.150748 41 H 4.924710 7.180036 6.336576 9.862503 6.983314 42 H 7.639928 10.041119 9.638479 13.991983 10.646731 43 H 6.488476 8.720486 8.631205 13.624303 9.850661 44 H 3.342564 5.069303 4.941281 9.816851 6.063060 45 H 2.572020 3.923602 3.506225 8.053215 4.429903 46 H 2.756916 4.791062 4.173857 8.553452 5.068272 47 H 2.695008 4.494701 4.395699 9.426694 5.581032 48 H 3.437686 5.711732 5.399028 10.228941 6.520771 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038033 9.086319 9.047933 7.954681 6.739797 27 C 8.738533 9.656445 9.421628 8.214829 7.122578 28 C 10.120449 11.042311 10.789777 9.564604 8.492864 29 C 10.854571 11.875515 11.751686 10.584785 9.432896 30 C 10.305519 11.423882 11.461366 10.390614 9.153039 31 C 8.942628 10.082167 10.175374 9.153616 7.886715 32 H 8.057316 8.513160 8.222547 7.434613 6.917342 33 H 9.090586 10.065496 10.130543 9.236184 8.169342 34 H 5.154212 6.040911 5.872230 4.756043 3.572883 35 H 6.798304 8.069818 8.394558 7.545692 6.169638 36 H 2.924807 4.245394 5.261252 5.280182 4.283848 37 H 1.084657 2.135812 3.386923 3.876129 3.403880 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.326007 9.129246 8.760771 7.498904 6.507920 42 H 11.933852 12.945187 12.795215 11.608930 10.477284 43 H 11.013718 12.184139 12.307302 11.285653 10.016051 44 H 7.009782 8.170584 8.489862 7.732943 6.498035 45 H 5.365321 6.456580 6.741917 6.029421 4.846966 46 H 6.425053 7.410706 7.279963 6.124940 4.893569 47 H 6.780341 7.934018 8.075719 7.110629 5.798383 48 H 7.825477 8.926292 8.915621 7.805064 6.523270 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532156 5.461991 6.242850 7.012797 7.067943 33 H 3.045942 3.541892 3.909906 3.885674 3.429408 34 H 3.199681 3.616851 5.002723 5.884063 5.638904 35 H 2.743143 4.022331 4.969866 5.021928 4.066189 36 H 7.287332 8.326289 9.605123 10.008588 9.167346 37 H 8.326603 9.165920 10.529933 11.147994 10.475217 38 H 10.060309 10.675454 12.061570 12.863400 12.365158 39 H 8.191117 8.269000 9.570590 10.685176 10.631310 40 H 5.930215 6.197178 7.547910 8.539851 8.353065 41 H 2.150819 1.082288 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874681 3.380723 2.166416 1.083590 44 H 2.746985 3.991182 4.918369 4.970060 4.035701 45 H 3.457270 4.471157 5.688349 6.113937 5.417756 46 H 3.347299 3.693906 4.799847 5.516135 5.289572 47 H 4.007516 4.730839 5.656442 5.989884 5.435208 48 H 2.667806 3.178170 3.938521 4.280685 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374528 0.000000 33 H 2.971443 4.165303 0.000000 34 H 4.434303 4.969823 4.927924 0.000000 35 H 2.796883 7.125157 4.719169 3.514312 0.000000 36 H 7.806062 8.863938 8.517288 5.284347 5.202045 37 H 9.093718 8.522291 9.255424 5.683279 6.805666 38 H 11.009811 9.281879 10.905709 7.064990 8.938910 39 H 9.467023 7.469870 9.522349 5.036743 8.088371 40 H 7.143059 6.522825 7.582598 2.782084 5.628256 41 H 3.371854 5.124205 4.131644 3.185922 4.516423 42 H 3.388285 7.770946 4.647688 6.937099 6.028658 43 H 2.134573 7.861030 3.941260 6.556686 4.534351 44 H 2.800193 5.165192 2.693345 3.631597 2.579424 45 H 4.099314 4.605141 3.798208 2.526662 3.094752 46 H 4.288237 7.320805 6.178290 2.622852 3.062951 47 H 4.441882 8.546470 6.759177 3.892486 2.514693 48 H 3.111377 7.776515 5.647452 3.724599 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304489 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294608 4.960210 4.302440 0.000000 40 H 4.753930 4.298274 4.959765 2.479108 0.000000 41 H 8.256808 8.866058 10.171231 7.448362 5.535006 42 H 11.070801 12.231077 13.937422 11.670292 9.564906 43 H 9.656360 11.097736 13.092216 11.580584 9.260358 44 H 5.955250 7.009372 8.973221 8.261307 6.070318 45 H 4.829244 5.475310 7.278050 6.601075 4.538482 46 H 5.804288 6.860701 8.437882 6.353062 4.009019 47 H 5.388513 6.968601 8.867237 7.527402 5.133014 48 H 6.710713 8.105313 9.917973 8.070518 5.680464 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967394 4.507336 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522390 6.479086 6.126371 4.755358 4.377985 47 H 4.895793 6.910305 6.019848 4.914843 4.848759 48 H 3.518331 5.183176 4.621498 4.442043 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358659 0.0722460 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8873000175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000057 -0.000005 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2588 452. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000012 -0.000002881 -0.000001156 2 9 -0.000000998 -0.000001344 -0.000000203 3 9 0.000000939 0.000002832 0.000000980 4 8 0.000000202 0.000001019 0.000000034 5 7 -0.000002035 0.000000617 0.000001072 6 7 -0.000002067 0.000001449 0.000001237 7 7 -0.000002991 0.000002159 0.000001504 8 7 0.000000547 -0.000000904 -0.000000573 9 7 0.000001391 0.000001186 0.000000247 10 6 -0.000002724 0.000002089 0.000001653 11 6 -0.000002213 0.000001306 0.000000886 12 6 -0.000001416 0.000000089 0.000000328 13 6 0.000000280 -0.000000509 -0.000000095 14 6 0.000000308 -0.000001182 -0.000000634 15 6 0.000001838 -0.000000845 -0.000000990 16 6 0.000000660 -0.000001350 -0.000000867 17 6 0.000000345 -0.000002540 -0.000001124 18 6 0.000000373 -0.000001563 -0.000000469 19 6 0.000000932 0.000000921 -0.000000185 20 6 0.000000669 -0.000000880 -0.000000698 21 6 0.000000242 -0.000001344 -0.000000557 22 6 0.000000452 -0.000000930 -0.000000394 23 6 0.000001028 0.000000214 -0.000000159 24 6 0.000001495 0.000000689 0.000000099 25 6 0.000001075 0.000000232 -0.000000235 26 6 -0.000000139 0.000000372 0.000000226 27 6 0.000000337 0.000001549 0.000000563 28 6 0.000000722 0.000001809 0.000000335 29 6 -0.000000003 0.000001040 0.000000557 30 6 -0.000000553 0.000000082 0.000000222 31 6 -0.000000313 -0.000000318 -0.000000056 32 1 -0.000002814 0.000002900 0.000001956 33 1 -0.000002620 0.000000743 0.000001072 34 1 0.000000444 0.000000511 0.000000160 35 1 0.000000175 -0.000001673 -0.000000749 36 1 -0.000000027 -0.000003194 -0.000001366 37 1 -0.000000260 -0.000002254 -0.000000845 38 1 0.000000070 -0.000001237 -0.000000561 39 1 0.000001783 0.000001578 0.000000145 40 1 0.000001538 0.000000571 -0.000000177 41 1 0.000000878 0.000001973 0.000000571 42 1 0.000000103 0.000001451 0.000000527 43 1 -0.000000789 -0.000000507 0.000000007 44 1 -0.000001810 -0.000000896 0.000000172 45 1 -0.000001462 -0.000000612 0.000000154 46 1 0.000002270 -0.000000232 -0.000000643 47 1 0.000002267 -0.000001599 -0.000001259 48 1 0.000001881 -0.000000589 -0.000000708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000074 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 88 DE= 3.32D-11 DEPred=-1.51D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00113 0.00254 0.00300 0.00339 0.00573 Eigenvalues --- 0.00725 0.00955 0.01044 0.01396 0.01636 Eigenvalues --- 0.01740 0.01804 0.01923 0.02069 0.02102 Eigenvalues --- 0.02148 0.02156 0.02173 0.02198 0.02201 Eigenvalues --- 0.02209 0.02212 0.02226 0.02233 0.02246 Eigenvalues --- 0.02258 0.02266 0.02285 0.02301 0.02388 Eigenvalues --- 0.02493 0.02793 0.02827 0.03660 0.04518 Eigenvalues --- 0.04830 0.04958 0.05169 0.05476 0.05563 Eigenvalues --- 0.05663 0.05867 0.06727 0.06987 0.07531 Eigenvalues --- 0.07700 0.08481 0.08714 0.09393 0.12479 Eigenvalues --- 0.13818 0.15472 0.15558 0.15887 0.15975 Eigenvalues --- 0.15977 0.15986 0.15993 0.16000 0.16001 Eigenvalues --- 0.16011 0.16035 0.16228 0.17654 0.18116 Eigenvalues --- 0.19127 0.19687 0.20150 0.21923 0.22018 Eigenvalues --- 0.22633 0.22881 0.23011 0.23332 0.23976 Eigenvalues --- 0.24091 0.24643 0.24723 0.24818 0.24963 Eigenvalues --- 0.25101 0.25130 0.25890 0.26336 0.26701 Eigenvalues --- 0.27943 0.29317 0.30290 0.30638 0.31111 Eigenvalues --- 0.33346 0.33638 0.34214 0.34502 0.34607 Eigenvalues --- 0.34635 0.34721 0.34985 0.35381 0.35483 Eigenvalues --- 0.35491 0.35536 0.35557 0.35571 0.35602 Eigenvalues --- 0.35760 0.35990 0.36124 0.36467 0.37646 Eigenvalues --- 0.38593 0.39508 0.39960 0.41885 0.42532 Eigenvalues --- 0.42993 0.43835 0.45601 0.45868 0.46259 Eigenvalues --- 0.46732 0.46940 0.47137 0.47200 0.47570 Eigenvalues --- 0.48083 0.49376 0.50111 0.51402 0.52673 Eigenvalues --- 0.53097 0.53704 0.54130 0.56086 0.60013 Eigenvalues --- 0.64704 0.68112 1.29521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.07156029D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13144159D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 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2.64651 R35 2.61897 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 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-3.11103 D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000062 0.000004 NO Predicted change in Energy=-3.972034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962951 7.948348 6.665659 2 9 0 -2.010534 10.803475 2.889456 3 9 0 2.351596 9.527656 -0.056464 4 8 0 1.107011 8.410747 4.443513 5 7 0 1.133744 11.171710 5.057065 6 7 0 2.183328 10.902731 5.859235 7 7 0 2.699738 12.558029 4.411443 8 7 0 -0.483228 7.355957 6.490842 9 7 0 3.712825 4.223714 12.038446 10 6 0 3.095128 11.758179 5.437196 11 6 0 1.460161 12.154689 4.198897 12 6 0 -0.086826 10.393309 5.138223 13 6 0 -0.044893 9.172982 4.183263 14 6 0 -1.330323 8.308387 4.366556 15 6 0 -1.303916 7.079800 3.447400 16 6 0 -1.463446 7.861281 5.799189 17 6 0 -2.194605 7.256448 8.036324 18 6 0 -0.876034 7.013191 7.769892 19 6 0 2.938068 4.697161 11.319810 20 6 0 0.107408 6.424091 8.696805 21 6 0 -0.143038 6.371293 10.074296 22 6 0 0.779565 5.802818 10.938211 23 6 0 1.975695 5.284859 10.427232 24 6 0 2.242319 5.339622 9.054881 25 6 0 1.310063 5.907189 8.199052 26 6 0 0.061694 9.664239 2.744580 27 6 0 1.175945 9.352373 1.966556 28 6 0 1.266826 9.841262 0.672427 29 6 0 0.287971 10.639845 0.103559 30 6 0 -0.828563 10.956985 0.870734 31 6 0 -0.919293 10.467341 2.162865 32 1 0 4.075987 11.811358 5.887871 33 1 0 0.771397 12.538899 3.458855 34 1 0 0.972247 7.973977 5.304240 35 1 0 -2.195424 8.928844 4.119151 36 1 0 -2.751083 7.052182 8.938966 37 1 0 -1.057122 6.791688 10.479510 38 1 0 0.584315 5.765085 12.003825 39 1 0 3.171230 4.936876 8.667221 40 1 0 1.505667 5.947053 7.133788 41 1 0 1.965954 8.735312 2.374563 42 1 0 0.401514 11.001115 -0.911387 43 1 0 -1.627587 11.577876 0.483152 44 1 0 -0.935382 11.038208 4.904203 45 1 0 -0.170934 10.053464 6.171984 46 1 0 -0.416180 6.479059 3.655991 47 1 0 -2.191953 6.465892 3.611667 48 1 0 -1.283443 7.386406 2.399221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828930 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660080 4.226030 4.800653 0.000000 5 N 5.455323 3.836744 5.507654 2.828441 0.000000 6 N 5.988563 5.139836 6.075742 3.061488 1.348130 7 N 7.641774 5.251815 5.409857 4.442719 2.188846 8 N 2.555487 5.214213 7.457862 2.798749 4.385234 9 N 9.343754 12.639388 13.276732 9.055635 10.181650 10 C 7.261147 5.785345 5.975648 4.018123 2.082180 11 C 6.583475 3.947928 5.079769 3.768508 1.345083 12 C 4.072222 2.987615 5.803450 2.416283 1.449926 13 C 4.022075 2.862898 4.883056 1.405567 2.479441 14 C 2.842707 2.978251 5.882707 2.440696 3.840188 15 C 3.723435 3.830975 5.624218 2.928520 5.027617 16 C 1.734033 4.174010 7.184707 2.957536 4.272597 17 C 1.716917 6.253442 9.556126 5.014117 5.939963 18 C 2.539502 6.282675 8.831307 4.117091 5.356484 19 C 8.188611 11.525910 12.373247 8.026640 9.186802 20 C 3.984472 7.575618 9.554486 4.799636 6.069675 21 C 4.696575 8.646023 10.900373 6.117820 7.060226 22 C 6.071609 9.877939 11.714460 7.006399 7.971093 23 C 6.755281 10.156929 11.315940 6.806664 8.012651 24 C 6.293542 9.271079 10.028368 5.655568 7.157145 25 C 4.977577 7.949327 9.074476 4.518087 6.133380 26 C 5.240957 2.369172 3.620518 2.355908 2.961309 27 C 6.417423 3.620924 2.346378 2.650797 3.586505 28 C 7.575815 4.072120 1.344007 4.036459 4.583978 29 C 7.802167 3.615401 2.349706 4.947212 5.053260 30 C 6.869401 2.344325 3.607781 4.795260 4.628404 31 C 5.549507 1.353413 4.062899 3.679245 3.617664 32 H 8.066874 6.859450 6.597267 4.739741 3.123489 33 H 6.730684 3.327920 4.891020 4.257208 2.134192 34 H 4.164121 4.768043 5.749232 0.974567 3.211336 35 H 2.834638 2.249573 6.202397 3.358529 4.122316 36 H 2.452738 7.156618 10.634052 6.077803 6.865242 37 H 4.417636 8.637844 11.406648 6.613478 7.306668 38 H 6.770949 10.732677 12.756598 8.026896 8.819917 39 H 7.120631 9.728835 9.891903 5.845382 7.487171 40 H 4.918625 7.345942 8.076883 3.669645 5.634549 41 H 6.582320 4.511638 2.585811 2.263555 3.718122 42 H 8.834628 4.505935 2.589362 5.990216 6.015620 43 H 7.292467 2.556686 4.508712 5.761354 5.358228 44 H 4.094021 2.295704 6.139560 3.359636 2.079055 45 H 3.531373 3.836878 6.740415 2.705416 2.048341 46 H 4.207488 4.672271 5.544082 2.582968 5.136754 47 H 3.481232 4.401037 6.593438 3.918877 5.940889 48 H 4.619418 3.527797 4.881480 3.307972 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482081 6.443347 0.000000 9 N 9.226661 11.342766 7.628482 0.000000 10 C 1.319579 1.359508 5.770126 10.036245 0.000000 11 C 2.201611 1.320761 5.661943 11.376880 2.088952 12 C 2.435769 3.602661 3.348465 10.005715 3.475210 13 C 3.281141 4.363899 2.969619 10.015968 4.256210 14 C 4.615674 5.856864 2.477354 10.048672 5.712438 15 C 5.708994 6.853438 3.164227 10.350411 6.722953 16 C 4.748998 6.427860 1.301753 8.885607 6.008115 17 C 6.099294 8.074721 2.308079 7.753205 7.416355 18 C 5.304604 7.403415 1.381216 6.859983 6.612602 19 C 8.300398 10.467835 6.487942 1.157947 9.191724 20 C 5.693809 7.918945 2.466475 5.385839 6.928493 21 C 6.611554 8.855788 3.731815 4.830907 7.810695 22 C 7.333189 9.587421 4.877088 3.508290 8.431449 23 C 7.243631 9.466412 5.082412 2.596086 8.249694 24 C 6.415903 8.595123 4.250707 3.508461 7.417061 25 C 5.585049 7.778872 2.869287 4.832008 6.711810 26 C 3.966897 4.255788 4.433913 11.371281 4.564700 27 C 4.309453 4.309948 5.216099 11.583690 4.638589 28 C 5.373050 4.838833 6.564555 12.912248 5.451631 29 C 6.065418 5.296595 7.223299 13.976334 6.130129 30 C 5.827484 5.248702 6.683731 13.808654 6.073700 31 C 4.845511 4.745995 5.348107 12.568473 5.338828 32 H 2.099662 2.152073 6.403172 9.774140 1.080750 33 H 3.229925 2.150881 6.134322 12.304620 3.150092 34 H 3.217505 4.979443 1.976962 8.180756 4.341024 35 H 5.108580 6.100740 3.321220 10.943532 6.142664 36 H 6.975664 8.973532 3.350934 7.706434 8.281726 37 H 6.981986 9.175300 4.069058 5.637125 8.205617 38 H 8.167511 10.404969 5.836396 3.487778 9.238072 39 H 6.667245 8.741620 4.893224 3.488135 7.547783 40 H 5.161633 7.248584 2.520733 5.647753 6.258913 41 H 4.109489 4.393232 4.984462 10.807253 4.448874 42 H 7.001847 6.003194 8.298369 14.986532 6.937810 43 H 6.624286 5.926037 7.431453 14.701311 6.846831 44 H 3.264474 3.970738 4.034952 10.905989 4.128855 45 H 2.522224 4.196797 2.734180 9.137010 3.756744 46 H 5.583959 6.872665 2.968135 9.612535 6.585672 47 H 6.624212 7.853815 3.464333 10.531115 7.700265 48 H 6.029489 6.830846 4.169249 11.308404 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340061 1.550131 0.000000 14 C 4.754887 2.547283 1.559952 0.000000 15 C 5.827466 3.914017 2.551086 1.534592 0.000000 16 C 5.435234 2.956877 2.518743 1.506673 2.483359 17 C 7.216365 4.762522 4.810452 3.914174 4.677901 18 C 6.681678 4.355884 4.268419 3.669688 4.344130 19 C 10.416637 8.933538 8.936517 8.922323 9.254525 20 C 7.409512 5.334409 5.286933 4.936466 5.475221 21 C 8.398704 6.367463 6.524061 6.143312 6.765011 22 C 9.285894 7.447355 7.593884 7.342762 7.879330 23 C 9.287222 7.637006 7.628068 7.536794 7.918063 24 C 8.404611 6.804769 6.607470 6.599828 6.859144 25 C 7.419908 5.607606 5.350503 5.236928 5.548523 26 C 3.205166 2.506618 1.523976 2.531176 3.006355 27 C 3.594037 3.568979 2.537009 3.623711 3.675213 28 C 4.222004 4.698986 3.806990 4.768803 4.683467 29 C 4.521125 5.054612 4.348157 5.121300 5.137051 30 C 4.213006 4.367993 3.843130 4.414476 4.679500 31 C 3.557298 3.090508 2.553810 3.112279 3.643267 32 H 3.132580 4.461149 5.181542 6.619168 7.568811 33 H 1.081515 2.856638 3.538430 4.810236 5.840275 34 H 4.351804 2.646199 1.931005 2.508567 3.070558 35 H 4.876037 2.762128 2.165293 1.092967 2.159861 36 H 8.138699 5.719007 5.868388 4.950106 5.679116 37 H 8.633921 6.514790 6.807195 6.304222 7.042336 38 H 10.124774 8.307068 8.553997 8.274183 8.860379 39 H 8.659706 7.269210 6.956575 7.080027 7.201777 40 H 6.866615 5.127134 4.638584 4.612625 4.771408 41 H 3.908473 3.821084 2.739792 3.875015 3.818868 42 H 5.344761 6.099647 5.431096 6.173064 6.106081 43 H 4.865559 5.044486 4.688204 5.085150 5.396686 44 H 2.735436 1.091195 2.189016 2.810153 4.234038 45 H 3.311901 1.091434 2.178565 2.765691 4.189234 46 H 6.002348 4.198433 2.770034 2.164948 1.092005 47 H 6.785660 4.710259 3.502131 2.169574 1.092006 48 H 5.788153 4.239751 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861003 6.236257 5.758572 10.318913 6.777140 27 C 4.886595 7.252282 6.584915 10.595255 7.417065 28 C 6.136644 8.537550 7.934977 11.942428 8.798406 29 C 6.574806 8.974370 8.560385 12.966989 9.573352 30 C 5.854581 8.179592 7.946958 12.749748 9.092334 31 C 4.506718 6.814234 6.585725 11.490163 7.752055 32 H 6.804138 8.042598 7.147512 9.022894 7.256885 33 H 5.687864 7.593067 7.199480 11.312909 8.078853 34 H 2.488026 4.243593 3.227800 7.126643 3.828784 35 H 2.120851 4.259243 4.328790 9.803538 5.703660 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818146 2.734780 2.724681 4.588539 2.160855 38 H 6.861842 5.068296 4.649363 2.673666 3.405601 39 H 6.185303 5.879679 4.636446 2.673585 3.405832 40 H 3.776381 4.027543 2.685848 4.597475 2.150748 41 H 4.924711 7.180030 6.336575 9.862511 6.983315 42 H 7.639925 10.041111 9.638479 13.992002 10.646736 43 H 6.488472 8.720474 8.631209 13.624339 9.850675 44 H 3.342562 5.069273 4.941301 9.816950 6.063111 45 H 2.572009 3.923558 3.506243 8.053322 4.429960 46 H 2.756918 4.791080 4.173841 8.553377 5.068231 47 H 2.695011 4.494728 4.395682 9.426611 5.580988 48 H 3.437686 5.711746 5.399017 10.228886 6.520742 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038044 9.086336 9.047956 7.954705 6.739816 27 C 8.738536 9.656451 9.421640 8.214845 7.122590 28 C 10.120452 11.042318 10.789788 9.564616 8.492873 29 C 10.854580 11.875529 11.751702 10.584801 9.432906 30 C 10.305536 11.423905 11.461392 10.390637 9.153054 31 C 8.942647 10.082192 10.175404 9.153643 7.886734 32 H 8.057335 8.513218 8.222664 7.434760 6.917449 33 H 9.090633 10.065566 10.130631 9.236271 8.169406 34 H 5.154211 6.040918 5.872248 4.756071 3.572907 35 H 6.798317 8.069832 8.394566 7.545695 6.169638 36 H 2.924805 4.245394 5.261254 5.280186 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129245 8.760776 7.498916 6.507930 42 H 11.933861 12.945200 12.795230 11.608943 10.477292 43 H 11.013739 12.184168 12.307333 11.285678 10.016067 44 H 7.009834 8.170656 8.489949 7.733032 6.498108 45 H 5.365371 6.456653 6.742013 6.029527 4.847057 46 H 6.425018 7.410657 7.279896 6.124863 4.893501 47 H 6.780308 7.933967 8.075646 7.110544 5.798308 48 H 7.825456 8.926260 8.915573 7.805007 6.523220 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532174 5.462012 6.242878 7.012829 7.067972 33 H 3.045905 3.541831 3.909844 3.885630 3.429387 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743143 4.022334 4.969868 5.021928 4.066187 36 H 7.287317 8.326279 9.605115 10.008576 9.167330 37 H 8.326611 9.165919 10.529934 11.148002 10.475233 38 H 10.060326 10.675459 12.061577 12.863415 12.365183 39 H 8.191145 8.269020 9.570606 10.685193 10.631334 40 H 5.930234 6.197193 7.547920 8.539860 8.353076 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918366 4.970057 4.035700 45 H 3.457269 4.471156 5.688349 6.113936 5.417755 46 H 3.347298 3.693912 4.799851 5.516135 5.289568 47 H 4.007517 4.730845 5.656449 5.989886 5.435205 48 H 2.667806 3.178177 3.938529 4.280686 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374549 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434302 4.969842 4.927910 0.000000 35 H 2.796880 7.125157 4.719164 3.514306 0.000000 36 H 7.806043 8.863850 8.517250 5.284328 5.202041 37 H 9.093735 8.522268 9.255458 5.683270 6.805684 38 H 11.009839 9.281923 10.905781 7.064994 8.938927 39 H 9.467052 7.470066 9.522448 5.036779 8.088370 40 H 7.143075 6.522954 7.582659 2.782122 5.628249 41 H 3.371854 5.124221 4.131577 3.185922 4.516427 42 H 3.388285 7.770982 4.647646 6.937098 6.028657 43 H 2.134574 7.861060 3.941256 6.556686 4.534347 44 H 2.800193 5.165190 2.693361 3.631610 2.579424 45 H 4.099313 4.605133 3.798215 2.526680 3.094746 46 H 4.288233 7.320811 6.178257 2.622829 3.062951 47 H 4.441879 8.546472 6.759157 3.892465 2.514693 48 H 3.111371 7.776527 5.647422 3.724583 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304482 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298273 4.959764 2.479107 0.000000 41 H 8.256801 8.866050 10.171228 7.448379 5.535023 42 H 11.070790 12.231085 13.937437 11.670307 9.564912 43 H 9.656342 11.097757 13.092249 11.580610 9.260368 44 H 5.955207 7.009408 8.973291 8.261405 6.070389 45 H 4.829188 5.475335 7.278116 6.601193 4.538576 46 H 5.804314 6.860682 8.437836 6.352973 4.008940 47 H 5.388550 6.968590 8.867193 7.527300 5.132926 48 H 6.710733 8.105306 9.917945 8.070449 5.680405 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552387 7.169371 6.066999 1.778024 0.000000 46 H 3.522400 6.479086 6.126365 4.755359 4.377983 47 H 4.895803 6.910307 6.019842 4.914844 4.848754 48 H 3.518343 5.183177 4.621491 4.442042 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722453 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865293190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000083 0.000029 -0.000025 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2920 2725. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 -0.000002908 -0.000001215 2 9 -0.000001036 -0.000001247 -0.000000344 3 9 0.000000996 0.000002827 0.000000830 4 8 0.000000586 0.000000852 0.000000270 5 7 -0.000002176 0.000000684 0.000000720 6 7 -0.000001982 0.000001505 0.000001100 7 7 -0.000002903 0.000002055 0.000001927 8 7 0.000000589 -0.000000764 -0.000000611 9 7 0.000001162 0.000001363 0.000000046 10 6 -0.000002318 0.000002290 0.000001422 11 6 -0.000002649 0.000001069 0.000001304 12 6 -0.000001214 -0.000000454 0.000000185 13 6 -0.000000416 0.000000151 0.000000081 14 6 0.000000760 -0.000000930 -0.000000476 15 6 0.000001683 -0.000000915 -0.000000755 16 6 0.000000194 -0.000001715 -0.000000667 17 6 0.000000025 -0.000002633 -0.000001115 18 6 0.000000465 -0.000001447 -0.000000738 19 6 0.000001371 0.000000683 0.000000230 20 6 0.000000617 -0.000000883 -0.000000445 21 6 0.000000234 -0.000001476 -0.000000621 22 6 0.000000271 -0.000000734 -0.000000564 23 6 0.000000966 0.000000209 -0.000000198 24 6 0.000001223 0.000000815 -0.000000176 25 6 0.000001344 0.000000152 -0.000000255 26 6 0.000000144 0.000000359 0.000000057 27 6 0.000000505 0.000001338 0.000000512 28 6 0.000000422 0.000001765 0.000000709 29 6 0.000000137 0.000001204 0.000000324 30 6 -0.000000437 0.000000052 0.000000202 31 6 -0.000000536 -0.000000246 -0.000000007 32 1 -0.000002744 0.000002898 0.000001937 33 1 -0.000002512 0.000000837 0.000000981 34 1 0.000000513 0.000000529 0.000000064 35 1 0.000000098 -0.000001776 -0.000000702 36 1 0.000000074 -0.000003245 -0.000001317 37 1 -0.000000259 -0.000002189 -0.000000814 38 1 0.000000067 -0.000001236 -0.000000481 39 1 0.000001866 0.000001570 0.000000141 40 1 0.000001522 0.000000573 -0.000000199 41 1 0.000000810 0.000001989 0.000000589 42 1 0.000000100 0.000001438 0.000000583 43 1 -0.000000849 -0.000000464 0.000000034 44 1 -0.000001868 -0.000000891 0.000000088 45 1 -0.000001467 -0.000000539 0.000000210 46 1 0.000002230 -0.000000184 -0.000000719 47 1 0.000002266 -0.000001650 -0.000001294 48 1 0.000001934 -0.000000681 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003245 RMS 0.000001231 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 0.000000066 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 89 DE= -1.18D-11 DEPred=-3.97D-11 R= 2.98D-01 Trust test= 2.98D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00245 0.00324 0.00427 0.00483 Eigenvalues --- 0.00726 0.00982 0.01050 0.01462 0.01633 Eigenvalues --- 0.01762 0.01808 0.01923 0.02067 0.02102 Eigenvalues --- 0.02148 0.02154 0.02173 0.02195 0.02201 Eigenvalues --- 0.02209 0.02212 0.02226 0.02233 0.02247 Eigenvalues --- 0.02259 0.02267 0.02291 0.02312 0.02370 Eigenvalues --- 0.02495 0.02714 0.02831 0.03656 0.04528 Eigenvalues --- 0.04864 0.04999 0.05144 0.05446 0.05565 Eigenvalues --- 0.05664 0.05894 0.06737 0.07007 0.07527 Eigenvalues --- 0.07757 0.08497 0.08716 0.09432 0.12665 Eigenvalues --- 0.14121 0.15425 0.15582 0.15879 0.15976 Eigenvalues --- 0.15984 0.15988 0.15999 0.15999 0.16002 Eigenvalues --- 0.16010 0.16044 0.16222 0.17667 0.18084 Eigenvalues --- 0.19187 0.19846 0.20333 0.21981 0.22020 Eigenvalues --- 0.22610 0.22891 0.23023 0.23322 0.23886 Eigenvalues --- 0.24120 0.24644 0.24761 0.24807 0.24941 Eigenvalues --- 0.25072 0.25142 0.25897 0.26362 0.26693 Eigenvalues --- 0.27988 0.29320 0.30141 0.30568 0.30925 Eigenvalues --- 0.33331 0.33777 0.34333 0.34513 0.34622 Eigenvalues --- 0.34638 0.34711 0.34975 0.35376 0.35484 Eigenvalues --- 0.35491 0.35535 0.35548 0.35561 0.35596 Eigenvalues --- 0.35758 0.35986 0.36181 0.36375 0.37814 Eigenvalues --- 0.38575 0.39598 0.39764 0.41857 0.42530 Eigenvalues --- 0.42990 0.43821 0.45705 0.45901 0.46256 Eigenvalues --- 0.46677 0.46821 0.47035 0.47290 0.47580 Eigenvalues --- 0.48086 0.49221 0.50180 0.51149 0.52650 Eigenvalues --- 0.53131 0.53658 0.54118 0.56098 0.60037 Eigenvalues --- 0.64725 0.67984 1.29597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.97290358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63525285D-03 Quartic linear search produced a step of -0.40353. Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 0.00000 -0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 -0.00000 0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 0.00000 1.85986 A18 1.93283 0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 -0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 -0.00000 0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 -0.00000 0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A39 1.98794 0.00000 -0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 0.00000 -0.00000 0.00000 -0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 0.00000 2.15781 A42 1.92598 -0.00000 -0.00000 0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 -0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 0.00000 2.10268 A56 2.09415 -0.00000 -0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 -0.00000 -0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 0.00000 2.10284 A63 2.10475 -0.00000 -0.00000 0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 -0.00000 -0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 0.00000 2.04664 A69 2.08791 -0.00000 -0.00000 0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 -0.00000 0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 -0.00000 0.00000 2.14150 A75 2.06231 -0.00000 -0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 0.00000 2.12367 A80 2.08065 -0.00000 -0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 -0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 -0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 -0.00000 0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 -0.00000 0.00000 -0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 0.00000 -0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 -0.00000 -0.00000 -0.00000 -3.11270 D5 1.23920 0.00000 -0.00001 0.00000 -0.00001 1.23919 D6 -0.88044 0.00000 -0.00001 0.00000 -0.00001 -0.88045 D7 -2.97872 -0.00000 -0.00001 0.00000 -0.00001 -2.97872 D8 0.00615 -0.00000 -0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 -0.00000 0.00000 -0.00736 D11 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 D12 -3.07936 -0.00000 -0.00000 0.00000 -0.00000 -3.07936 D13 0.07107 0.00000 -0.00000 0.00000 -0.00000 0.07107 D14 -1.57114 0.00000 0.00001 -0.00000 0.00001 -1.57113 D15 2.57387 0.00000 0.00001 -0.00000 0.00001 2.57388 D16 0.52130 0.00000 0.00001 -0.00000 0.00001 0.52131 D17 1.49398 0.00000 0.00001 -0.00000 0.00001 1.49399 D18 -0.64419 0.00000 0.00001 -0.00000 0.00001 -0.64418 D19 -2.69676 0.00000 0.00001 -0.00000 0.00001 -2.69675 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 -0.00000 0.00000 3.13163 D22 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 -0.00000 0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 -0.00000 0.00000 0.00000 0.00498 D25 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D26 -0.00672 -0.00000 -0.00000 0.00000 -0.00000 -0.00672 D27 -3.12763 -0.00000 0.00000 0.00000 0.00000 -3.12763 D28 0.01259 0.00000 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-3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.525816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962966 7.948311 6.665646 2 9 0 -2.010525 10.803494 2.889469 3 9 0 2.351582 9.527647 -0.056472 4 8 0 1.107005 8.410731 4.443504 5 7 0 1.133759 11.171692 5.057069 6 7 0 2.183349 10.902698 5.859226 7 7 0 2.699755 12.558011 4.411450 8 7 0 -0.483233 7.355960 6.490840 9 7 0 3.712841 4.223771 12.038460 10 6 0 3.095150 11.758146 5.437189 11 6 0 1.460174 12.154680 4.198910 12 6 0 -0.086815 10.393298 5.138229 13 6 0 -0.044895 9.172976 4.183262 14 6 0 -1.330330 8.308389 4.366554 15 6 0 -1.303936 7.079807 3.447391 16 6 0 -1.463454 7.861274 5.799184 17 6 0 -2.194618 7.256414 8.036311 18 6 0 -0.876042 7.013179 7.769886 19 6 0 2.938079 4.697206 11.319820 20 6 0 0.107404 6.424091 8.696802 21 6 0 -0.143053 6.371277 10.074290 22 6 0 0.779555 5.802816 10.938210 23 6 0 1.975701 5.284888 10.427237 24 6 0 2.242336 5.339668 9.054889 25 6 0 1.310076 5.907220 8.199056 26 6 0 0.061692 9.664239 2.744581 27 6 0 1.175937 9.352365 1.966552 28 6 0 1.266819 9.841260 0.672425 29 6 0 0.287970 10.639856 0.103564 30 6 0 -0.828559 10.957002 0.870744 31 6 0 -0.919290 10.467353 2.162873 32 1 0 4.076014 11.811314 5.887856 33 1 0 0.771405 12.538903 3.458880 34 1 0 0.972243 7.973963 5.304233 35 1 0 -2.195428 8.928854 4.119156 36 1 0 -2.751100 7.052133 8.938948 37 1 0 -1.057150 6.791649 10.479500 38 1 0 0.584297 5.765071 12.003822 39 1 0 3.171260 4.936945 8.667234 40 1 0 1.505689 5.947097 7.133794 41 1 0 1.965942 8.735295 2.374553 42 1 0 0.401513 11.001129 -0.911381 43 1 0 -1.627579 11.577904 0.483168 44 1 0 -0.935367 11.038203 4.904215 45 1 0 -0.170921 10.053448 6.171988 46 1 0 -0.416203 6.479059 3.655975 47 1 0 -2.191976 6.465904 3.611659 48 1 0 -1.283465 7.386418 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828947 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660087 4.226031 4.800651 0.000000 5 N 5.455352 3.836742 5.507656 2.828442 0.000000 6 N 5.988596 5.139833 6.075734 3.061484 1.348130 7 N 7.641802 5.251809 5.409867 4.442726 2.188846 8 N 2.555487 5.214210 7.457861 2.798747 4.385222 9 N 9.343754 12.639372 13.276727 9.055626 10.181605 10 C 7.261179 5.785340 5.975644 4.018124 2.082180 11 C 6.583501 3.947923 5.079783 3.768516 1.345083 12 C 4.072248 2.987615 5.803451 2.416283 1.449926 13 C 4.022086 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840188 15 C 3.723419 3.830977 5.624214 2.928521 5.027618 16 C 1.734033 4.174014 7.184706 2.957538 4.272601 17 C 1.716917 6.253451 9.556127 5.014123 5.939982 18 C 2.539502 6.282675 8.831307 4.117092 5.356482 19 C 8.188612 11.525895 12.373243 8.026632 9.186762 20 C 3.984472 7.575613 9.554485 4.799633 6.069660 21 C 4.696574 8.646020 10.900377 6.117824 7.060223 22 C 6.071608 9.877933 11.714463 7.006400 7.971079 23 C 6.755281 10.156917 11.315937 6.806657 8.012617 24 C 6.293543 9.271065 10.028359 5.655553 7.157096 25 C 4.977579 7.949315 9.074468 4.518072 6.133338 26 C 5.240965 2.369173 3.620518 2.355908 2.961308 27 C 6.417427 3.620924 2.346378 2.650796 3.586506 28 C 7.575819 4.072120 1.344007 4.036458 4.583979 29 C 7.802174 3.615401 2.349706 4.947211 5.053259 30 C 6.869410 2.344325 3.607781 4.795260 4.628401 31 C 5.549518 1.353413 4.062899 3.679245 3.617661 32 H 8.066907 6.859445 6.597259 4.739740 3.123490 33 H 6.730707 3.327914 4.891045 4.257220 2.134192 34 H 4.164129 4.768043 5.749232 0.974567 3.211331 35 H 2.834641 2.249577 6.202396 3.358529 4.122316 36 H 2.452738 7.156630 10.634054 6.077810 6.865266 37 H 4.417633 8.637847 11.406657 6.613489 7.306683 38 H 6.770948 10.732671 12.756604 8.026901 8.819911 39 H 7.120633 9.728816 9.891888 5.845360 7.487107 40 H 4.918628 7.345928 8.076868 3.669619 5.634494 41 H 6.582321 4.511638 2.585811 2.263553 3.718125 42 H 8.834634 4.505935 2.589361 5.990215 6.015619 43 H 7.292478 2.556686 4.508712 5.761354 5.358224 44 H 4.094048 2.295704 6.139563 3.359636 2.079054 45 H 3.531405 3.836880 6.740415 2.705416 2.048341 46 H 4.207472 4.672273 5.544076 2.582967 5.136755 47 H 3.481206 4.401042 6.593434 3.918877 5.940890 48 H 4.619404 3.527800 4.881477 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482069 6.443338 0.000000 9 N 9.226610 11.342715 7.628482 0.000000 10 C 1.319579 1.359508 5.770117 10.036191 0.000000 11 C 2.201611 1.320761 5.661933 11.376835 2.088952 12 C 2.435769 3.602661 3.348451 10.005680 3.475211 13 C 3.281138 4.363902 2.969613 10.015955 4.256210 14 C 4.615674 5.856866 2.477354 10.048672 5.712438 15 C 5.708993 6.853442 3.164237 10.350433 6.722954 16 C 4.749004 6.427865 1.301753 8.885607 6.008121 17 C 6.099319 8.074741 2.308079 7.753206 7.416379 18 C 5.304606 7.403416 1.381216 6.859984 6.612606 19 C 8.300351 10.467790 6.487943 1.157946 9.191675 20 C 5.693795 7.918932 2.466475 5.385840 6.928480 21 C 6.611557 8.855789 3.731815 4.830907 7.810700 22 C 7.333178 9.587409 4.877088 3.508290 8.431439 23 C 7.243592 9.466375 5.082413 2.596086 8.249655 24 C 6.415843 8.595071 4.250707 3.508462 7.417002 25 C 5.584998 7.778829 2.869287 4.832008 6.711761 26 C 3.966891 4.255790 4.433909 11.371269 4.564696 27 C 4.309446 4.309956 5.216096 11.583682 4.638586 28 C 5.373043 4.838838 6.564553 12.912241 5.451626 29 C 6.065410 5.296594 7.223297 13.976324 6.130122 30 C 5.827477 5.248697 6.683728 13.808641 6.073692 31 C 4.845505 4.745991 5.348104 12.568460 5.338822 32 H 2.099663 2.152073 6.403163 9.774080 1.080750 33 H 3.229925 2.150880 6.134313 12.304579 3.150092 34 H 3.217496 4.979443 1.976960 8.180747 4.341020 35 H 5.108580 6.100740 3.321218 10.943529 6.142664 36 H 6.975695 8.973558 3.350934 7.706435 8.281758 37 H 6.982011 9.175319 4.069058 5.637124 8.205644 38 H 8.167511 10.404965 5.836396 3.487778 9.238074 39 H 6.667165 8.741548 4.893224 3.488135 7.547700 40 H 5.161563 7.248527 2.520733 5.647754 6.258846 41 H 4.109483 4.393244 4.984460 10.807248 4.448874 42 H 7.001839 6.003193 8.298368 14.986522 6.937802 43 H 6.624279 5.926030 7.431451 14.701297 6.846822 44 H 3.264476 3.970736 4.034937 10.905951 4.128856 45 H 2.522228 4.196797 2.734163 9.136971 3.756746 46 H 5.583956 6.872670 2.968149 9.612564 6.585672 47 H 6.624211 7.853819 3.464346 10.531145 7.700266 48 H 6.029487 6.830850 4.169258 11.308426 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956880 2.518745 1.506673 2.483358 17 C 7.216382 4.762537 4.810458 3.914174 4.677894 18 C 6.681677 4.355881 4.268419 3.669688 4.344133 19 C 10.416596 8.933505 8.936505 8.922324 9.254546 20 C 7.409498 5.334394 5.286928 4.936466 5.475231 21 C 8.398701 6.367458 6.524061 6.143312 6.765018 22 C 9.285880 7.447341 7.593880 7.342763 7.879340 23 C 9.287188 7.636978 7.628058 7.536795 7.918081 24 C 8.404565 6.804730 6.607453 6.599828 6.859167 25 C 7.419869 5.607572 5.350487 5.236929 5.548544 26 C 3.205171 2.506618 1.523976 2.531176 3.006355 27 C 3.594049 3.568980 2.537009 3.623709 3.675210 28 C 4.222014 4.698987 3.806990 4.768801 4.683464 29 C 4.521130 5.054612 4.348157 5.121300 5.137051 30 C 4.213006 4.367994 3.843130 4.414477 4.679501 31 C 3.557298 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181540 6.619169 7.568810 33 H 1.081515 2.856638 3.538438 4.810240 5.840283 34 H 4.351806 2.646194 1.931004 2.508570 3.070565 35 H 4.876037 2.762128 2.165293 1.092967 2.159861 36 H 8.138720 5.719026 5.868395 4.950106 5.679106 37 H 8.633934 6.514798 6.807201 6.304223 7.042336 38 H 10.124767 8.307060 8.553996 8.274184 8.860387 39 H 8.659644 7.269162 6.956552 7.080028 7.201805 40 H 6.866565 5.127090 4.638561 4.612626 4.771435 41 H 3.908488 3.821085 2.739791 3.875013 3.818864 42 H 5.344765 6.099648 5.431097 6.173065 6.106080 43 H 4.865555 5.044486 4.688204 5.085152 5.396687 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002353 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487256 3.722055 1.400474 26 C 3.861005 6.236262 5.758572 10.318902 6.777137 27 C 4.886595 7.252285 6.584914 10.595248 7.417062 28 C 6.136644 8.537552 7.934976 11.942421 8.798404 29 C 6.574808 8.974375 8.560386 12.966980 9.573349 30 C 5.854583 8.179598 7.946958 12.749737 9.092331 31 C 4.506720 6.814240 6.585726 11.490151 7.752051 32 H 6.804145 8.042625 7.147517 9.022841 7.256874 33 H 5.687868 7.593080 7.199478 11.312872 8.078840 34 H 2.488030 4.243599 3.227802 7.126635 3.828782 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673665 3.405601 39 H 6.185303 5.879681 4.636447 2.673585 3.405832 40 H 3.776382 4.027545 2.685850 4.597476 2.150748 41 H 4.924710 7.180031 6.336574 9.862505 6.983312 42 H 7.639927 10.041115 9.638479 13.991994 10.646734 43 H 6.488475 8.720480 8.631209 13.624326 9.850671 44 H 3.342563 5.069287 4.941296 9.816915 6.063094 45 H 2.572014 3.923577 3.506239 8.053284 4.429941 46 H 2.756918 4.791073 4.173847 8.553404 5.068246 47 H 2.695009 4.494715 4.395685 9.426639 5.581002 48 H 3.437686 5.711740 5.399021 10.228906 6.520752 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086334 9.047947 7.954692 6.739804 27 C 8.738538 9.656452 9.421634 8.214833 7.122579 28 C 10.120455 11.042318 10.789782 9.564605 8.492863 29 C 10.854581 11.875528 11.751695 10.584790 9.432897 30 C 10.305535 11.423901 11.461383 10.390624 9.153044 31 C 8.942646 10.082188 10.175393 9.153629 7.886723 32 H 8.057343 8.513211 8.222623 7.434695 6.917398 33 H 9.090628 10.065551 10.130601 9.236230 8.169373 34 H 5.154215 6.040919 5.872242 4.756056 3.572892 35 H 6.798314 8.069828 8.394563 7.545692 6.169636 36 H 2.924804 4.245393 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326007 9.129247 8.760772 7.498905 6.507919 42 H 11.933862 12.945199 12.795223 11.608933 10.477283 43 H 11.013737 12.184163 12.307322 11.285665 10.016057 44 H 7.009825 8.170638 8.489919 7.732995 6.498075 45 H 5.365364 6.456636 6.741980 6.029482 4.847016 46 H 6.425029 7.410673 7.279920 6.124893 4.893529 47 H 6.780314 7.933980 8.075670 7.110576 5.798337 48 H 7.825462 8.926271 8.915591 7.805029 6.523240 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532168 5.462005 6.242869 7.012819 7.067962 33 H 3.045917 3.541852 3.909865 3.885645 3.429394 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287323 8.326283 9.605118 10.008582 9.167337 37 H 8.326617 9.165927 10.529942 11.148008 10.475237 38 H 10.060326 10.675463 12.061580 12.863416 12.365182 39 H 8.191126 8.269002 9.570589 10.685177 10.631316 40 H 5.930217 6.197176 7.547904 8.539846 8.353063 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693907 4.799847 5.516132 5.289567 47 H 4.007517 4.730843 5.656447 5.989886 5.435208 48 H 2.667807 3.178176 3.938527 4.280686 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374542 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969837 4.927915 0.000000 35 H 2.796882 7.125157 4.719165 3.514308 0.000000 36 H 7.806052 8.863885 8.517267 5.284335 5.202043 37 H 9.093739 8.522300 9.255466 5.683281 6.805681 38 H 11.009837 9.281928 10.905771 7.064998 8.938923 39 H 9.467034 7.469972 9.522396 5.036758 8.088367 40 H 7.143060 6.522882 7.582617 2.782094 5.628249 41 H 3.371854 5.124217 4.131600 3.185921 4.516425 42 H 3.388285 7.770970 4.647660 6.937098 6.028659 43 H 2.134573 7.861049 3.941257 6.556686 4.534349 44 H 2.800193 5.165190 2.693356 3.631606 2.579423 45 H 4.099314 4.605136 3.798213 2.526674 3.094747 46 H 4.288233 7.320809 6.178266 2.622837 3.062951 47 H 4.441881 8.546472 6.759164 3.892471 2.514694 48 H 3.111373 7.776525 5.647432 3.724590 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304478 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753938 4.298274 4.959765 2.479107 0.000000 41 H 8.256803 8.866059 10.171233 7.448362 5.535003 42 H 11.070795 12.231091 13.937438 11.670291 9.564899 43 H 9.656351 11.097760 13.092245 11.580593 9.260355 44 H 5.955225 7.009412 8.973278 8.261359 6.070350 45 H 4.829212 5.475344 7.278105 6.601139 4.538526 46 H 5.804304 6.860686 8.437850 6.353009 4.008974 47 H 5.388533 6.968585 8.867201 7.527341 5.132965 48 H 6.710724 8.105307 9.917953 8.070476 5.680430 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507337 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522393 6.479083 6.126365 4.755358 4.377984 47 H 4.895799 6.910307 6.019846 4.914844 4.848755 48 H 3.518341 5.183177 4.621493 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867328483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3593 3348. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000111 -0.000002827 -0.000001192 2 9 -0.000001035 -0.000001310 -0.000000238 3 9 0.000000983 0.000002830 0.000000908 4 8 0.000000408 0.000000813 0.000000259 5 7 -0.000002010 0.000000693 0.000000820 6 7 -0.000001992 0.000001439 0.000001197 7 7 -0.000002890 0.000002120 0.000001577 8 7 0.000000571 -0.000001054 -0.000000275 9 7 0.000001335 0.000001192 0.000000205 10 6 -0.000002609 0.000002166 0.000001674 11 6 -0.000002506 0.000001211 0.000001118 12 6 -0.000001431 -0.000000294 0.000000257 13 6 0.000000008 -0.000000005 0.000000093 14 6 0.000000549 -0.000001112 -0.000000708 15 6 0.000001823 -0.000000907 -0.000000876 16 6 0.000000503 -0.000001526 -0.000000679 17 6 0.000000347 -0.000002599 -0.000001085 18 6 0.000000533 -0.000001432 -0.000000876 19 6 0.000000985 0.000000943 -0.000000136 20 6 0.000000592 -0.000000861 -0.000000603 21 6 0.000000242 -0.000001367 -0.000000712 22 6 0.000000493 -0.000000867 -0.000000444 23 6 0.000001024 0.000000180 -0.000000071 24 6 0.000001329 0.000000716 -0.000000030 25 6 0.000001105 0.000000208 -0.000000227 26 6 -0.000000037 0.000000345 0.000000209 27 6 0.000000546 0.000001441 0.000000399 28 6 0.000000450 0.000001841 0.000000557 29 6 0.000000075 0.000001101 0.000000492 30 6 -0.000000394 0.000000052 0.000000071 31 6 -0.000000491 -0.000000257 -0.000000030 32 1 -0.000002768 0.000002918 0.000001951 33 1 -0.000002544 0.000000765 0.000001012 34 1 0.000000489 0.000000578 0.000000045 35 1 0.000000070 -0.000001694 -0.000000740 36 1 0.000000033 -0.000003205 -0.000001330 37 1 -0.000000251 -0.000002173 -0.000000815 38 1 0.000000071 -0.000001204 -0.000000531 39 1 0.000001814 0.000001537 0.000000132 40 1 0.000001512 0.000000547 -0.000000152 41 1 0.000000845 0.000001990 0.000000596 42 1 0.000000089 0.000001434 0.000000586 43 1 -0.000000830 -0.000000501 0.000000031 44 1 -0.000001833 -0.000000891 0.000000120 45 1 -0.000001459 -0.000000557 0.000000164 46 1 0.000002215 -0.000000186 -0.000000685 47 1 0.000002242 -0.000001614 -0.000001266 48 1 0.000001910 -0.000000621 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003205 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000066 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 90 DE= -9.09D-12 DEPred=-1.53D-11 R= 5.96D-01 Trust test= 5.96D-01 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00241 0.00268 0.00368 0.00549 Eigenvalues --- 0.00724 0.00972 0.01010 0.01410 0.01635 Eigenvalues --- 0.01773 0.01816 0.01927 0.02068 0.02102 Eigenvalues --- 0.02149 0.02155 0.02174 0.02198 0.02201 Eigenvalues --- 0.02209 0.02211 0.02225 0.02233 0.02249 Eigenvalues --- 0.02259 0.02267 0.02282 0.02304 0.02385 Eigenvalues --- 0.02494 0.02788 0.02841 0.03652 0.04533 Eigenvalues --- 0.04894 0.04960 0.05138 0.05483 0.05568 Eigenvalues --- 0.05664 0.05884 0.06754 0.07087 0.07431 Eigenvalues --- 0.07720 0.08521 0.08701 0.09391 0.12622 Eigenvalues --- 0.14448 0.15409 0.15594 0.15896 0.15975 Eigenvalues --- 0.15982 0.15987 0.15994 0.16000 0.16001 Eigenvalues --- 0.16009 0.16044 0.16249 0.17711 0.18141 Eigenvalues --- 0.19145 0.19858 0.20300 0.22013 0.22040 Eigenvalues --- 0.22599 0.22852 0.22962 0.23329 0.23851 Eigenvalues --- 0.24075 0.24652 0.24783 0.24812 0.24939 Eigenvalues --- 0.25123 0.25147 0.25916 0.26332 0.26636 Eigenvalues --- 0.27816 0.29294 0.30129 0.30615 0.30944 Eigenvalues --- 0.33299 0.33761 0.34290 0.34502 0.34613 Eigenvalues --- 0.34639 0.34711 0.34984 0.35378 0.35486 Eigenvalues --- 0.35493 0.35533 0.35554 0.35586 0.35603 Eigenvalues --- 0.35756 0.35987 0.36152 0.36397 0.37506 Eigenvalues --- 0.38846 0.39513 0.39862 0.41839 0.42544 Eigenvalues --- 0.43112 0.43778 0.45731 0.45889 0.46238 Eigenvalues --- 0.46670 0.46829 0.47059 0.47170 0.47562 Eigenvalues --- 0.48078 0.49271 0.50108 0.51078 0.52725 Eigenvalues --- 0.53117 0.53626 0.54138 0.56125 0.60047 Eigenvalues --- 0.64902 0.68486 1.29726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.11145697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31853 0.68147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 -0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 -0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 0.00000 2.18820 R16 2.04232 0.00000 -0.00000 0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 -0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 0.00000 -0.00000 0.00000 -0.00000 2.84720 R25 2.06541 0.00000 -0.00000 0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61897 R36 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 -0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 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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=-2.319284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962958 7.948330 6.665652 2 9 0 -2.010529 10.803483 2.889462 3 9 0 2.351592 9.527655 -0.056466 4 8 0 1.107010 8.410739 4.443509 5 7 0 1.133749 11.171702 5.057067 6 7 0 2.183340 10.902715 5.859225 7 7 0 2.699737 12.558030 4.411448 8 7 0 -0.483231 7.355956 6.490840 9 7 0 3.712831 4.223740 12.038453 10 6 0 3.095136 11.758169 5.437188 11 6 0 1.460158 12.154691 4.198907 12 6 0 -0.086821 10.393301 5.138227 13 6 0 -0.044893 9.172978 4.183263 14 6 0 -1.330325 8.308386 4.366554 15 6 0 -1.303922 7.079801 3.447395 16 6 0 -1.463449 7.861275 5.799185 17 6 0 -2.194611 7.256432 8.036318 18 6 0 -0.876038 7.013184 7.769889 19 6 0 2.938072 4.697181 11.319815 20 6 0 0.107405 6.424090 8.696803 21 6 0 -0.143040 6.371297 10.074294 22 6 0 0.779566 5.802829 10.938212 23 6 0 1.975697 5.284872 10.427234 24 6 0 2.242320 5.339629 9.054883 25 6 0 1.310062 5.907189 8.199052 26 6 0 0.061695 9.664239 2.744581 27 6 0 1.175943 9.352370 1.966555 28 6 0 1.266825 9.841263 0.672427 29 6 0 0.287973 10.639853 0.103563 30 6 0 -0.828559 10.956994 0.870740 31 6 0 -0.919290 10.467347 2.162870 32 1 0 4.075999 11.811344 5.887856 33 1 0 0.771389 12.538909 3.458875 34 1 0 0.972247 7.973969 5.304237 35 1 0 -2.195425 8.928845 4.119151 36 1 0 -2.751090 7.052159 8.938957 37 1 0 -1.057125 6.791692 10.479507 38 1 0 0.584317 5.765100 12.003826 39 1 0 3.171232 4.936884 8.667224 40 1 0 1.505666 5.947050 7.133787 41 1 0 1.965950 8.735304 2.374559 42 1 0 0.401517 11.001125 -0.911382 43 1 0 -1.627581 11.577891 0.483161 44 1 0 -0.935376 11.038202 4.904211 45 1 0 -0.170926 10.053454 6.171987 46 1 0 -0.416188 6.479057 3.655984 47 1 0 -2.191961 6.465895 3.611661 48 1 0 -1.283449 7.386409 2.399216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828936 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660084 4.226031 4.800652 0.000000 5 N 5.455335 3.836741 5.507654 2.828443 0.000000 6 N 5.988581 5.139833 6.075731 3.061485 1.348130 7 N 7.641785 5.251807 5.409865 4.442728 2.188846 8 N 2.555487 5.214212 7.457862 2.798749 4.385231 9 N 9.343753 12.639379 13.276729 9.055630 10.181631 10 C 7.261164 5.785339 5.975641 4.018126 2.082180 11 C 6.583484 3.947921 5.079781 3.768518 1.345083 12 C 4.072232 2.987615 5.803450 2.416283 1.449926 13 C 4.022079 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723429 3.830978 5.624216 2.928521 5.027618 16 C 1.734033 4.174012 7.184707 2.957538 4.272600 17 C 1.716917 6.253445 9.556127 5.014120 5.939971 18 C 2.539502 6.282674 8.831307 4.117091 5.356484 19 C 8.188611 11.525902 12.373245 8.026635 9.186785 20 C 3.984471 7.575614 9.554486 4.799634 6.069669 21 C 4.696575 8.646017 10.900371 6.117818 7.060216 22 C 6.071608 9.877932 11.714458 7.006395 7.971080 23 C 6.755281 10.156922 11.315939 6.806661 8.012637 24 C 6.293541 9.271075 10.028368 5.655565 7.157132 25 C 4.977577 7.949325 9.074476 4.518085 6.133372 26 C 5.240960 2.369173 3.620518 2.355908 2.961307 27 C 6.417425 3.620924 2.346378 2.650796 3.586505 28 C 7.575817 4.072120 1.344007 4.036458 4.583977 29 C 7.802170 3.615401 2.349706 4.947212 5.053257 30 C 6.869405 2.344325 3.607781 4.795260 4.628399 31 C 5.549511 1.353413 4.062899 3.679246 3.617660 32 H 8.066893 6.859444 6.597255 4.739742 3.123490 33 H 6.730689 3.327913 4.891045 4.257222 2.134192 34 H 4.164126 4.768044 5.749232 0.974567 3.211336 35 H 2.834640 2.249575 6.202396 3.358529 4.122316 36 H 2.452739 7.156623 10.634053 6.077807 6.865252 37 H 4.417635 8.637837 11.406645 6.613476 7.306659 38 H 6.770949 10.732668 12.756595 8.026893 8.819903 39 H 7.120631 9.728832 9.891903 5.845378 7.487158 40 H 4.918625 7.345942 8.076885 3.669644 5.634544 41 H 6.582320 4.511638 2.585811 2.263554 3.718123 42 H 8.834630 4.505935 2.589361 5.990215 6.015616 43 H 7.292471 2.556686 4.508712 5.761354 5.358222 44 H 4.094028 2.295704 6.139562 3.359636 2.079054 45 H 3.531387 3.836881 6.740414 2.705415 2.048342 46 H 4.207482 4.672273 5.544081 2.582967 5.136755 47 H 3.481223 4.401041 6.593436 3.918877 5.940890 48 H 4.619413 3.527801 4.881478 3.307972 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482080 6.443348 0.000000 9 N 9.226641 11.342749 7.628481 0.000000 10 C 1.319579 1.359508 5.770128 10.036228 0.000000 11 C 2.201611 1.320761 5.661941 11.376863 2.088952 12 C 2.435770 3.602661 3.348458 10.005697 3.475211 13 C 3.281138 4.363902 2.969616 10.015961 4.256210 14 C 4.615675 5.856867 2.477354 10.048671 5.712439 15 C 5.708993 6.853443 3.164230 10.350420 6.722954 16 C 4.749004 6.427865 1.301753 8.885606 6.008122 17 C 6.099309 8.074730 2.308079 7.753205 7.416369 18 C 5.304609 7.403418 1.381215 6.859983 6.612609 19 C 8.300380 10.467821 6.487942 1.157947 9.191709 20 C 5.693807 7.918944 2.466475 5.385839 6.928493 21 C 6.611551 8.855782 3.731813 4.830907 7.810693 22 C 7.333180 9.587411 4.877087 3.508290 8.431441 23 C 7.243617 9.466401 5.082412 2.596086 8.249684 24 C 6.415889 8.595117 4.250708 3.508462 7.417052 25 C 5.585041 7.778870 2.869288 4.832008 6.711806 26 C 3.966890 4.255789 4.433911 11.371275 4.564695 27 C 4.309444 4.309955 5.216098 11.583686 4.638585 28 C 5.373040 4.838836 6.564554 12.912244 5.451623 29 C 6.065407 5.296592 7.223298 13.976329 6.130118 30 C 5.827475 5.248695 6.683730 13.808647 6.073690 31 C 4.845504 4.745990 5.348105 12.568466 5.338820 32 H 2.099663 2.152073 6.403175 9.774123 1.080750 33 H 3.229925 2.150880 6.134320 12.304604 3.150092 34 H 3.217502 4.979449 1.976963 8.180751 4.341026 35 H 5.108581 6.100740 3.321219 10.943530 6.142664 36 H 6.975682 8.973543 3.350934 7.706433 8.281743 37 H 6.981985 9.175293 4.069055 5.637125 8.205616 38 H 8.167502 10.404956 5.836394 3.487778 9.238064 39 H 6.667228 8.741614 4.893225 3.488135 7.547771 40 H 5.161625 7.248586 2.520735 5.647754 6.258911 41 H 4.109480 4.393244 4.984461 10.807250 4.448873 42 H 7.001836 6.003190 8.298369 14.986527 6.937798 43 H 6.624278 5.926027 7.431452 14.701303 6.846820 44 H 3.264476 3.970736 4.034943 10.905968 4.128856 45 H 2.522228 4.196797 2.734172 9.136989 3.756746 46 H 5.583956 6.872672 2.968139 9.612546 6.585674 47 H 6.624212 7.853820 3.464338 10.531128 7.700267 48 H 6.029486 6.830850 4.169252 11.308412 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827471 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518744 1.506673 2.483358 17 C 7.216370 4.762526 4.810454 3.914174 4.677899 18 C 6.681678 4.355881 4.268418 3.669688 4.344131 19 C 10.416622 8.933520 8.936510 8.922322 9.254533 20 C 7.409507 5.334400 5.286930 4.936465 5.475225 21 C 8.398695 6.367452 6.524056 6.143310 6.765015 22 C 9.285881 7.447341 7.593877 7.342761 7.879335 23 C 9.287209 7.636991 7.628062 7.536793 7.918070 24 C 8.404603 6.804755 6.607465 6.599828 6.859151 25 C 7.419903 5.607596 5.350499 5.236929 5.548529 26 C 3.205171 2.506617 1.523976 2.531176 3.006356 27 C 3.594048 3.568980 2.537009 3.623710 3.675212 28 C 4.222012 4.698986 3.806990 4.768802 4.683466 29 C 4.521128 5.054612 4.348157 5.121301 5.137053 30 C 4.213004 4.367993 3.843130 4.414477 4.679502 31 C 3.557296 3.090508 2.553811 3.112280 3.643270 32 H 3.132580 4.461150 5.181541 6.619170 7.568811 33 H 1.081515 2.856638 3.538438 4.810240 5.840283 34 H 4.351810 2.646196 1.931005 2.508569 3.070561 35 H 4.876037 2.762129 2.165293 1.092967 2.159861 36 H 8.138705 5.719013 5.868390 4.950106 5.679113 37 H 8.633910 6.514779 6.807189 6.304220 7.042337 38 H 10.124758 8.307052 8.553990 8.274181 8.860384 39 H 8.659698 7.269197 6.956570 7.080028 7.201786 40 H 6.866616 5.127127 4.638582 4.612627 4.771415 41 H 3.908488 3.821084 2.739792 3.875014 3.818865 42 H 5.344763 6.099647 5.431096 6.173065 6.106082 43 H 4.865553 5.044486 4.688204 5.085152 5.396688 44 H 2.735432 1.091195 2.189015 2.810152 4.234037 45 H 3.311899 1.091434 2.178565 2.765692 4.189235 46 H 6.002355 4.198432 2.770035 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758572 10.318907 6.777138 27 C 4.886595 7.252283 6.584914 10.595251 7.417063 28 C 6.136644 8.537551 7.934976 11.942424 8.798405 29 C 6.574807 8.974372 8.560385 12.966984 9.573350 30 C 5.854582 8.179594 7.946957 12.749742 9.092332 31 C 4.506719 6.814236 6.585725 11.490157 7.752052 32 H 6.804146 8.042615 7.147521 9.022880 7.256888 33 H 5.687866 7.593069 7.199478 11.312894 8.078847 34 H 2.488029 4.243597 3.227801 7.126639 3.828783 35 H 2.120851 4.259244 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818144 2.734782 2.724680 4.588539 2.160855 38 H 6.861841 5.068297 4.649363 2.673665 3.405600 39 H 6.185303 5.879678 4.636446 2.673585 3.405832 40 H 3.776382 4.027542 2.685848 4.597476 2.150748 41 H 4.924711 7.180031 6.336574 9.862508 6.983313 42 H 7.639926 10.041112 9.638479 13.991997 10.646735 43 H 6.488474 8.720476 8.631208 13.624332 9.850673 44 H 3.342560 5.069275 4.941295 9.816930 6.063100 45 H 2.572013 3.923565 3.506239 8.053301 4.429949 46 H 2.756917 4.791077 4.173843 8.553387 5.068237 47 H 2.695010 4.494724 4.395684 9.426623 5.580995 48 H 3.437686 5.711744 5.399018 10.228893 6.520746 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038040 9.086331 9.047951 7.954702 6.739814 27 C 8.738532 9.656448 9.421637 8.214843 7.122589 28 C 10.120449 11.042314 10.789785 9.564615 8.492872 29 C 10.854576 11.875524 11.751699 10.584799 9.432906 30 C 10.305531 11.423899 11.461387 10.390634 9.153053 31 C 8.942641 10.082186 10.175398 9.153640 7.886732 32 H 8.057336 8.513214 8.222656 7.434751 6.917447 33 H 9.090621 10.065551 10.130619 9.236264 8.169403 34 H 5.154209 6.040914 5.872245 4.756067 3.572905 35 H 6.798313 8.069828 8.394564 7.545694 6.169638 36 H 2.924806 4.245395 5.261253 5.280184 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326001 9.129242 8.760774 7.498914 6.507929 42 H 11.933857 12.945195 12.795226 11.608942 10.477292 43 H 11.013733 12.184161 12.307327 11.285675 10.016066 44 H 7.009819 8.170638 8.489932 7.733018 6.498097 45 H 5.365358 6.456636 6.741995 6.029510 4.847043 46 H 6.425023 7.410664 7.279905 6.124873 4.893510 47 H 6.780314 7.933976 8.075656 7.110555 5.798317 48 H 7.825459 8.926264 8.915580 7.805014 6.523226 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462003 6.242866 7.012815 7.067959 33 H 3.045917 3.541852 3.909865 3.885644 3.429392 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743143 4.022333 4.969868 5.021928 4.066188 36 H 7.287319 8.326281 9.605116 10.008579 9.167333 37 H 8.326605 9.165916 10.529930 11.147997 10.475227 38 H 10.060320 10.675455 12.061572 12.863409 12.365176 39 H 8.191142 8.269018 9.570605 10.685192 10.631332 40 H 5.930235 6.197194 7.547921 8.539861 8.353078 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471156 5.688348 6.113937 5.417756 46 H 3.347299 3.693911 4.799851 5.516136 5.289570 47 H 4.007517 4.730844 5.656448 5.989887 5.435208 48 H 2.667807 3.178176 3.938528 4.280688 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969843 4.927919 0.000000 35 H 2.796881 7.125157 4.719164 3.514308 0.000000 36 H 7.806047 8.863871 8.517252 5.284332 5.202042 37 H 9.093728 8.522272 9.255443 5.683269 6.805679 38 H 11.009831 9.281918 10.905763 7.064990 8.938923 39 H 9.467050 7.470053 9.522444 5.036775 8.088370 40 H 7.143075 6.522952 7.582661 2.782120 5.628251 41 H 3.371854 5.124215 4.131601 3.185921 4.516426 42 H 3.388285 7.770966 4.647659 6.937098 6.028658 43 H 2.134573 7.861047 3.941255 6.556686 4.534348 44 H 2.800194 5.165190 2.693356 3.631607 2.579423 45 H 4.099314 4.605136 3.798213 2.526676 3.094749 46 H 4.288235 7.320811 6.178268 2.622832 3.062951 47 H 4.441881 8.546474 6.759163 3.892469 2.514693 48 H 3.111374 7.776525 5.647432 3.724585 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304486 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294611 4.960210 4.302439 0.000000 40 H 4.753933 4.298273 4.959765 2.479108 0.000000 41 H 8.256802 8.866047 10.171224 7.448378 5.535023 42 H 11.070793 12.231080 13.937431 11.670306 9.564914 43 H 9.656346 11.097749 13.092240 11.580608 9.260369 44 H 5.955210 7.009393 8.973272 8.261391 6.070381 45 H 4.829197 5.475323 7.278098 6.601176 4.538565 46 H 5.804310 6.860685 8.437844 6.352984 4.008949 47 H 5.388545 6.968594 8.867202 7.527313 5.132935 48 H 6.710731 8.105307 9.917949 8.070457 5.680412 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522397 6.479088 6.126368 4.755357 4.377983 47 H 4.895801 6.910308 6.019845 4.914843 4.848756 48 H 3.518341 5.183179 4.621495 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865443952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000003 0.000008 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2726 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2791 2672. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000102 -0.000002923 -0.000001188 2 9 -0.000000972 -0.000001305 -0.000000279 3 9 0.000000972 0.000002817 0.000000895 4 8 0.000000408 0.000000914 0.000000163 5 7 -0.000002038 0.000000671 0.000000900 6 7 -0.000002097 0.000001463 0.000001086 7 7 -0.000002861 0.000002108 0.000001694 8 7 0.000000564 -0.000000810 -0.000000655 9 7 0.000001273 0.000001285 0.000000144 10 6 -0.000002527 0.000002205 0.000001554 11 6 -0.000002488 0.000001148 0.000001178 12 6 -0.000001313 -0.000000174 0.000000265 13 6 -0.000000147 -0.000000133 0.000000011 14 6 0.000000522 -0.000001075 -0.000000534 15 6 0.000001806 -0.000000880 -0.000000869 16 6 0.000000488 -0.000001507 -0.000000720 17 6 0.000000108 -0.000002588 -0.000001110 18 6 0.000000423 -0.000001463 -0.000000700 19 6 0.000001152 0.000000794 0.000000028 20 6 0.000000627 -0.000000900 -0.000000499 21 6 0.000000209 -0.000001412 -0.000000560 22 6 0.000000377 -0.000000846 -0.000000475 23 6 0.000000998 0.000000227 -0.000000189 24 6 0.000001386 0.000000754 -0.000000028 25 6 0.000001272 0.000000166 -0.000000261 26 6 -0.000000021 0.000000366 0.000000149 27 6 0.000000461 0.000001437 0.000000485 28 6 0.000000566 0.000001789 0.000000541 29 6 0.000000051 0.000001119 0.000000460 30 6 -0.000000476 0.000000072 0.000000197 31 6 -0.000000481 -0.000000251 -0.000000012 32 1 -0.000002770 0.000002897 0.000001946 33 1 -0.000002585 0.000000796 0.000001011 34 1 0.000000475 0.000000499 0.000000134 35 1 0.000000141 -0.000001724 -0.000000731 36 1 0.000000031 -0.000003226 -0.000001331 37 1 -0.000000257 -0.000002227 -0.000000841 38 1 0.000000062 -0.000001235 -0.000000523 39 1 0.000001810 0.000001588 0.000000148 40 1 0.000001519 0.000000583 -0.000000194 41 1 0.000000845 0.000001973 0.000000579 42 1 0.000000104 0.000001447 0.000000552 43 1 -0.000000810 -0.000000485 0.000000024 44 1 -0.000001831 -0.000000904 0.000000134 45 1 -0.000001468 -0.000000580 0.000000170 46 1 0.000002233 -0.000000214 -0.000000688 47 1 0.000002251 -0.000001627 -0.000001275 48 1 0.000001905 -0.000000628 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003226 RMS 0.000001227 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 0.000000028 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 91 DE= -1.77D-11 DEPred=-2.32D-11 R= 7.65D-01 Trust test= 7.65D-01 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00260 0.00344 0.00398 0.00561 Eigenvalues --- 0.00723 0.00967 0.01081 0.01452 0.01634 Eigenvalues --- 0.01747 0.01807 0.01928 0.02073 0.02102 Eigenvalues --- 0.02148 0.02154 0.02172 0.02197 0.02201 Eigenvalues --- 0.02209 0.02212 0.02224 0.02233 0.02246 Eigenvalues --- 0.02258 0.02266 0.02285 0.02310 0.02383 Eigenvalues --- 0.02494 0.02769 0.02836 0.03662 0.04521 Eigenvalues --- 0.04829 0.04995 0.05161 0.05465 0.05559 Eigenvalues --- 0.05665 0.05892 0.06742 0.07000 0.07566 Eigenvalues --- 0.07711 0.08510 0.08702 0.09421 0.12645 Eigenvalues --- 0.14153 0.15331 0.15568 0.15867 0.15976 Eigenvalues --- 0.15981 0.15986 0.15995 0.16000 0.16002 Eigenvalues --- 0.16010 0.16041 0.16216 0.17649 0.18066 Eigenvalues --- 0.19217 0.19968 0.20298 0.21900 0.22019 Eigenvalues --- 0.22481 0.22879 0.22921 0.23326 0.23849 Eigenvalues --- 0.24100 0.24641 0.24787 0.24813 0.24941 Eigenvalues --- 0.25088 0.25119 0.25920 0.26388 0.26760 Eigenvalues --- 0.27897 0.29316 0.30203 0.30622 0.31016 Eigenvalues --- 0.33289 0.33671 0.34278 0.34505 0.34618 Eigenvalues --- 0.34639 0.34714 0.34978 0.35377 0.35489 Eigenvalues --- 0.35491 0.35537 0.35543 0.35563 0.35601 Eigenvalues --- 0.35759 0.35986 0.36181 0.36411 0.37852 Eigenvalues --- 0.38546 0.39553 0.39738 0.41845 0.42524 Eigenvalues --- 0.42872 0.43704 0.45715 0.45907 0.46248 Eigenvalues --- 0.46643 0.46907 0.47070 0.47247 0.47568 Eigenvalues --- 0.48086 0.49394 0.50157 0.51472 0.52579 Eigenvalues --- 0.53102 0.53650 0.54124 0.56118 0.60044 Eigenvalues --- 0.64680 0.67828 1.29512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.68376751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51097232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 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-1.04244 D48 -0.02056 0.00000 0.00000 0.00000 0.00000 -0.02055 D49 -3.13069 0.00000 0.00000 0.00000 0.00000 -3.13069 D50 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 D51 -1.06175 -0.00000 0.00000 0.00000 0.00000 -1.06174 D52 -2.12277 0.00000 0.00000 0.00000 0.00000 -2.12277 D53 1.05028 0.00000 0.00000 0.00000 0.00000 1.05028 D54 1.01289 -0.00000 0.00000 -0.00000 -0.00000 1.01289 D55 3.10671 -0.00000 0.00000 -0.00000 -0.00000 3.10671 D56 -1.08309 -0.00000 0.00000 -0.00000 -0.00000 -1.08309 D57 -1.11980 -0.00000 0.00000 -0.00000 -0.00000 -1.11980 D58 0.97402 -0.00000 0.00000 -0.00000 -0.00000 0.97402 D59 3.06741 -0.00000 0.00000 -0.00000 -0.00000 3.06741 D60 3.09466 0.00000 0.00000 -0.00000 -0.00000 3.09466 D61 -1.09471 0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99869 0.00000 0.00000 -0.00000 -0.00000 0.99868 D63 2.35088 0.00000 0.00000 0.00002 0.00002 2.35090 D64 -0.81312 0.00000 0.00000 0.00002 0.00002 -0.81310 D65 -1.79312 0.00000 0.00000 0.00002 0.00002 -1.79310 D66 1.32606 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-0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.585741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962970 7.948303 6.665643 2 9 0 -2.010525 10.803496 2.889471 3 9 0 2.351580 9.527646 -0.056473 4 8 0 1.107004 8.410727 4.443502 5 7 0 1.133762 11.171687 5.057070 6 7 0 2.183352 10.902689 5.859227 7 7 0 2.699760 12.558006 4.411456 8 7 0 -0.483234 7.355960 6.490839 9 7 0 3.712846 4.223785 12.038462 10 6 0 3.095154 11.758138 5.437192 11 6 0 1.460178 12.154677 4.198915 12 6 0 -0.086814 10.393295 5.138229 13 6 0 -0.044896 9.172974 4.183261 14 6 0 -1.330332 8.308389 4.366554 15 6 0 -1.303941 7.079808 3.447388 16 6 0 -1.463456 7.861271 5.799183 17 6 0 -2.194621 7.256406 8.036308 18 6 0 -0.876044 7.013177 7.769884 19 6 0 2.938083 4.697217 11.319821 20 6 0 0.107403 6.424092 8.696801 21 6 0 -0.143055 6.371276 10.074289 22 6 0 0.779555 5.802819 10.938209 23 6 0 1.975703 5.284896 10.427238 24 6 0 2.242339 5.339676 9.054890 25 6 0 1.310078 5.907225 8.199056 26 6 0 0.061691 9.664239 2.744580 27 6 0 1.175935 9.352364 1.966550 28 6 0 1.266817 9.841260 0.672424 29 6 0 0.287969 10.639859 0.103565 30 6 0 -0.828558 10.957006 0.870746 31 6 0 -0.919290 10.467355 2.162874 32 1 0 4.076018 11.811304 5.887859 33 1 0 0.771411 12.538903 3.458885 34 1 0 0.972242 7.973961 5.304232 35 1 0 -2.195429 8.928855 4.119156 36 1 0 -2.751102 7.052122 8.938944 37 1 0 -1.057153 6.791646 10.479497 38 1 0 0.584295 5.765073 12.003821 39 1 0 3.171265 4.936957 8.667236 40 1 0 1.505692 5.947103 7.133794 41 1 0 1.965939 8.735292 2.374551 42 1 0 0.401513 11.001133 -0.911380 43 1 0 -1.627578 11.577909 0.483171 44 1 0 -0.935364 11.038203 4.904215 45 1 0 -0.170921 10.053446 6.171988 46 1 0 -0.416209 6.479058 3.655972 47 1 0 -2.191983 6.465907 3.611655 48 1 0 -1.283470 7.386420 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828950 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660089 4.226031 4.800651 0.000000 5 N 5.455357 3.836743 5.507656 2.828442 0.000000 6 N 5.988600 5.139834 6.075735 3.061484 1.348130 7 N 7.641808 5.251812 5.409871 4.442727 2.188846 8 N 2.555487 5.214209 7.457861 2.798746 4.385219 9 N 9.343754 12.639368 13.276726 9.055624 10.181594 10 C 7.261184 5.785342 5.975647 4.018124 2.082180 11 C 6.583507 3.947925 5.079785 3.768517 1.345083 12 C 4.072254 2.987615 5.803451 2.416283 1.449926 13 C 4.022088 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882706 2.440696 3.840188 15 C 3.723415 3.830977 5.624214 2.928521 5.027618 16 C 1.734033 4.174015 7.184707 2.957538 4.272602 17 C 1.716917 6.253453 9.556128 5.014124 5.939985 18 C 2.539502 6.282675 8.831307 4.117091 5.356481 19 C 8.188612 11.525892 12.373242 8.026629 9.186751 20 C 3.984472 7.575611 9.554485 4.799632 6.069655 21 C 4.696574 8.646019 10.900377 6.117824 7.060219 22 C 6.071607 9.877930 11.714463 7.006399 7.971073 23 C 6.755281 10.156914 11.315936 6.806655 8.012607 24 C 6.293543 9.271062 10.028358 5.655550 7.157084 25 C 4.977579 7.949313 9.074466 4.518069 6.133329 26 C 5.240967 2.369173 3.620518 2.355908 2.961308 27 C 6.417428 3.620924 2.346378 2.650796 3.586506 28 C 7.575820 4.072120 1.344007 4.036458 4.583979 29 C 7.802176 3.615401 2.349706 4.947211 5.053259 30 C 6.869412 2.344325 3.607781 4.795260 4.628402 31 C 5.549520 1.353413 4.062899 3.679246 3.617662 32 H 8.066912 6.859447 6.597262 4.739740 3.123490 33 H 6.730714 3.327918 4.891047 4.257221 2.134192 34 H 4.164131 4.768044 5.749232 0.974567 3.211328 35 H 2.834642 2.249577 6.202397 3.358529 4.122317 36 H 2.452739 7.156633 10.634054 6.077811 6.865270 37 H 4.417633 8.637845 11.406658 6.613490 7.306681 38 H 6.770947 10.732669 12.756604 8.026901 8.819906 39 H 7.120633 9.728813 9.891886 5.845356 7.487094 40 H 4.918628 7.345926 8.076866 3.669614 5.634483 41 H 6.582322 4.511638 2.585811 2.263553 3.718125 42 H 8.834635 4.505935 2.589361 5.990215 6.015619 43 H 7.292480 2.556686 4.508712 5.761354 5.358225 44 H 4.094056 2.295703 6.139560 3.359635 2.079054 45 H 3.531410 3.836879 6.740416 2.705417 2.048342 46 H 4.207468 4.672273 5.544077 2.582968 5.136755 47 H 3.481201 4.401041 6.593434 3.918878 5.940890 48 H 4.619402 3.527800 4.881477 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482065 6.443335 0.000000 9 N 9.226595 11.342699 7.628482 0.000000 10 C 1.319579 1.359508 5.770113 10.036174 0.000000 11 C 2.201611 1.320761 5.661930 11.376822 2.088952 12 C 2.435770 3.602661 3.348448 10.005673 3.475211 13 C 3.281138 4.363903 2.969612 10.015951 4.256211 14 C 4.615674 5.856868 2.477354 10.048672 5.712439 15 C 5.708993 6.853444 3.164239 10.350438 6.722955 16 C 4.749004 6.427867 1.301753 8.885607 6.008122 17 C 6.099321 8.074743 2.308079 7.753205 7.416381 18 C 5.304604 7.403414 1.381215 6.859984 6.612603 19 C 8.300337 10.467775 6.487942 1.157946 9.191659 20 C 5.693788 7.918926 2.466475 5.385839 6.928473 21 C 6.611552 8.855783 3.731815 4.830907 7.810694 22 C 7.333170 9.587400 4.877088 3.508290 8.431430 23 C 7.243579 9.466363 5.082412 2.596086 8.249642 24 C 6.415829 8.595057 4.250707 3.508462 7.416986 25 C 5.584986 7.778819 2.869287 4.832008 6.711748 26 C 3.966892 4.255793 4.433909 11.371267 4.564698 27 C 4.309447 4.309959 5.216096 11.583680 4.638589 28 C 5.373043 4.838842 6.564552 12.912239 5.451628 29 C 6.065411 5.296598 7.223297 13.976322 6.130124 30 C 5.827478 5.248701 6.683728 13.808638 6.073694 31 C 4.845506 4.745995 5.348103 12.568456 5.338824 32 H 2.099663 2.152073 6.403160 9.774060 1.080750 33 H 3.229925 2.150880 6.134312 12.304568 3.150092 34 H 3.217493 4.979442 1.976960 8.180745 4.341017 35 H 5.108580 6.100742 3.321218 10.943528 6.142665 36 H 6.975698 8.973561 3.350934 7.706434 8.281761 37 H 6.982009 9.175317 4.069058 5.637124 8.205641 38 H 8.167504 10.404957 5.836395 3.487778 9.238065 39 H 6.667147 8.741531 4.893224 3.488136 7.547681 40 H 5.161549 7.248515 2.520733 5.647754 6.258832 41 H 4.109483 4.393247 4.984459 10.807246 4.448876 42 H 7.001840 6.003197 8.298368 14.986520 6.937804 43 H 6.624280 5.926033 7.431450 14.701293 6.846825 44 H 3.264476 3.970735 4.034936 10.905945 4.128855 45 H 2.522228 4.196797 2.734161 9.136964 3.756747 46 H 5.583956 6.872673 2.968151 9.612570 6.585674 47 H 6.624211 7.853821 3.464349 10.531153 7.700267 48 H 6.029487 6.830853 4.169259 11.308430 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827473 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956881 2.518746 1.506673 2.483358 17 C 7.216384 4.762540 4.810459 3.914174 4.677893 18 C 6.681675 4.355880 4.268418 3.669688 4.344135 19 C 10.416584 8.933498 8.936502 8.922324 9.254551 20 C 7.409493 5.334391 5.286926 4.936466 5.475234 21 C 8.398697 6.367455 6.524060 6.143312 6.765020 22 C 9.285873 7.447337 7.593878 7.342762 7.879343 23 C 9.287178 7.636971 7.628055 7.536795 7.918085 24 C 8.404553 6.804723 6.607449 6.599829 6.859172 25 C 7.419860 5.607565 5.350484 5.236929 5.548548 26 C 3.205174 2.506617 1.523976 2.531176 3.006355 27 C 3.594052 3.568980 2.537009 3.623710 3.675211 28 C 4.222017 4.698986 3.806990 4.768801 4.683464 29 C 4.521133 5.054612 4.348157 5.121301 5.137051 30 C 4.213008 4.367993 3.843130 4.414478 4.679501 31 C 3.557301 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181541 6.619169 7.568811 33 H 1.081515 2.856638 3.538440 4.810243 5.840285 34 H 4.351804 2.646192 1.931004 2.508571 3.070567 35 H 4.876039 2.762128 2.165293 1.092967 2.159861 36 H 8.138724 5.719030 5.868397 4.950106 5.679104 37 H 8.633932 6.514797 6.807201 6.304222 7.042336 38 H 10.124760 8.307056 8.553995 8.274183 8.860390 39 H 8.659631 7.269153 6.956548 7.080028 7.201811 40 H 6.866555 5.127083 4.638557 4.612627 4.771441 41 H 3.908490 3.821085 2.739792 3.875013 3.818864 42 H 5.344768 6.099647 5.431097 6.173065 6.106080 43 H 4.865558 5.044485 4.688204 5.085152 5.396687 44 H 2.735431 1.091195 2.189014 2.810153 4.234038 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002355 4.198433 2.770035 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195672 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487257 3.722055 1.400474 26 C 3.861005 6.236263 5.758572 10.318900 6.777135 27 C 4.886595 7.252285 6.584914 10.595246 7.417062 28 C 6.136644 8.537553 7.934976 11.942419 8.798403 29 C 6.574808 8.974376 8.560386 12.966978 9.573348 30 C 5.854584 8.179599 7.946958 12.749734 9.092330 31 C 4.506721 6.814242 6.585725 11.490148 7.752050 32 H 6.804145 8.042626 7.147514 9.022823 7.256866 33 H 5.687870 7.593084 7.199477 11.312862 8.078836 34 H 2.488031 4.243600 3.227802 7.126633 3.828781 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818145 2.734778 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673665 3.405600 39 H 6.185303 5.879681 4.636447 2.673585 3.405832 40 H 3.776382 4.027545 2.685850 4.597476 2.150748 41 H 4.924710 7.180032 6.336574 9.862504 6.983312 42 H 7.639927 10.041116 9.638479 13.991992 10.646733 43 H 6.488475 8.720482 8.631209 13.624323 9.850670 44 H 3.342565 5.069292 4.941297 9.816909 6.063092 45 H 2.572015 3.923580 3.506238 8.053277 4.429938 46 H 2.756917 4.791071 4.173848 8.553410 5.068249 47 H 2.695008 4.494713 4.395687 9.426646 5.581006 48 H 3.437686 5.711739 5.399022 10.228911 6.520755 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038044 9.086333 9.047945 7.954689 6.739801 27 C 8.738538 9.656451 9.421632 8.214830 7.122577 28 C 10.120454 11.042317 10.789781 9.564603 8.492861 29 C 10.854581 11.875526 11.751694 10.584787 9.432895 30 C 10.305534 11.423899 11.461381 10.390621 9.153042 31 C 8.942645 10.082186 10.175391 9.153626 7.886720 32 H 8.057336 8.513201 8.222608 7.434677 6.917384 33 H 9.090624 10.065545 10.130592 9.236221 8.169366 34 H 5.154215 6.040917 5.872239 4.756053 3.572889 35 H 6.798313 8.069827 8.394562 7.545692 6.169636 36 H 2.924803 4.245393 5.261254 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326007 9.129247 8.760770 7.498902 6.507917 42 H 11.933861 12.945197 12.795221 11.608931 10.477282 43 H 11.013736 12.184161 12.307320 11.285662 10.016055 44 H 7.009824 8.170635 8.489914 7.732988 6.498070 45 H 5.365361 6.456632 6.741974 6.029475 4.847010 46 H 6.425032 7.410677 7.279925 6.124899 4.893534 47 H 6.780317 7.933985 8.075677 7.110584 5.798344 48 H 7.825464 8.926273 8.915595 7.805034 6.523244 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532170 5.462008 6.242872 7.012821 7.067964 33 H 3.045920 3.541855 3.909868 3.885648 3.429397 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287324 8.326284 9.605119 10.008583 9.167339 37 H 8.326617 9.165928 10.529942 11.148008 10.475237 38 H 10.060325 10.675462 12.061579 12.863415 12.365180 39 H 8.191123 8.268999 9.570587 10.685174 10.631313 40 H 5.930214 6.197173 7.547902 8.539844 8.353061 41 H 2.150819 1.082288 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918366 4.970056 4.035699 45 H 3.457270 4.471157 5.688349 6.113937 5.417755 46 H 3.347297 3.693907 4.799847 5.516133 5.289568 47 H 4.007517 4.730843 5.656446 5.989886 5.435207 48 H 2.667807 3.178176 3.938527 4.280686 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971435 4.165303 0.000000 34 H 4.434302 4.969834 4.927914 0.000000 35 H 2.796883 7.125157 4.719168 3.514309 0.000000 36 H 7.806054 8.863887 8.517271 5.284336 5.202043 37 H 9.093738 8.522298 9.255464 5.683281 6.805680 38 H 11.009835 9.281919 10.905766 7.064997 8.938922 39 H 9.467031 7.469950 9.522385 5.036754 8.088367 40 H 7.143057 6.522866 7.582609 2.782089 5.628249 41 H 3.371854 5.124219 4.131602 3.185921 4.516426 42 H 3.388285 7.770973 4.647663 6.937098 6.028659 43 H 2.134573 7.861052 3.941260 6.556686 4.534350 44 H 2.800191 5.165190 2.693355 3.631605 2.579424 45 H 4.099314 4.605136 3.798213 2.526674 3.094747 46 H 4.288233 7.320811 6.178269 2.622840 3.062951 47 H 4.441881 8.546473 6.759166 3.892475 2.514694 48 H 3.111373 7.776527 5.647435 3.724592 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304477 0.000000 38 H 4.709017 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753938 4.298274 4.959765 2.479107 0.000000 41 H 8.256803 8.866060 10.171233 7.448359 5.535000 42 H 11.070797 12.231090 13.937437 11.670289 9.564897 43 H 9.656353 11.097759 13.092243 11.580590 9.260353 44 H 5.955232 7.009412 8.973275 8.261352 6.070344 45 H 4.829216 5.475343 7.278102 6.601131 4.538519 46 H 5.804302 6.860687 8.437853 6.353016 4.008981 47 H 5.388531 6.968587 8.867205 7.527351 5.132973 48 H 6.710723 8.105307 9.917956 8.070481 5.680434 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967390 4.507335 0.000000 45 H 4.552387 7.169372 6.066999 1.778024 0.000000 46 H 3.522394 6.479084 6.126366 4.755358 4.377985 47 H 4.895799 6.910307 6.019845 4.914844 4.848756 48 H 3.518341 5.183177 4.621493 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867631356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000009 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2989 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1109 590. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000025 -0.000002840 -0.000001188 2 9 -0.000001043 -0.000001319 -0.000000225 3 9 0.000000961 0.000002835 0.000000948 4 8 0.000000320 0.000000943 0.000000181 5 7 -0.000002128 0.000000757 0.000000891 6 7 -0.000001883 0.000001315 0.000001237 7 7 -0.000003054 0.000002117 0.000001572 8 7 0.000000667 -0.000001035 -0.000000331 9 7 0.000001353 0.000001197 0.000000217 10 6 -0.000002656 0.000002198 0.000001679 11 6 -0.000002290 0.000001286 0.000000923 12 6 -0.000001434 -0.000000141 0.000000261 13 6 0.000000154 -0.000000290 0.000000020 14 6 0.000000452 -0.000001118 -0.000000673 15 6 0.000001816 -0.000000896 -0.000000948 16 6 0.000000381 -0.000001370 -0.000000843 17 6 0.000000419 -0.000002564 -0.000001145 18 6 0.000000455 -0.000001538 -0.000000584 19 6 0.000001210 0.000000776 0.000000073 20 6 0.000000605 -0.000000862 -0.000000618 21 6 0.000000249 -0.000001304 -0.000000773 22 6 0.000000273 -0.000000768 -0.000000329 23 6 0.000000909 0.000000254 -0.000000167 24 6 0.000001414 0.000000692 -0.000000286 25 6 0.000001011 0.000000222 -0.000000213 26 6 -0.000000064 0.000000359 0.000000202 27 6 0.000000427 0.000001497 0.000000484 28 6 0.000000590 0.000001822 0.000000439 29 6 0.000000023 0.000001072 0.000000544 30 6 -0.000000473 0.000000077 0.000000112 31 6 -0.000000381 -0.000000302 -0.000000056 32 1 -0.000002794 0.000002887 0.000001954 33 1 -0.000002568 0.000000747 0.000001097 34 1 0.000000463 0.000000538 0.000000085 35 1 0.000000122 -0.000001707 -0.000000740 36 1 0.000000019 -0.000003200 -0.000001351 37 1 -0.000000214 -0.000002190 -0.000000817 38 1 0.000000104 -0.000001199 -0.000000506 39 1 0.000001829 0.000001502 0.000000151 40 1 0.000001517 0.000000522 -0.000000145 41 1 0.000000855 0.000001981 0.000000589 42 1 0.000000103 0.000001445 0.000000555 43 1 -0.000000811 -0.000000500 0.000000023 44 1 -0.000001833 -0.000000893 0.000000177 45 1 -0.000001461 -0.000000592 0.000000181 46 1 0.000002252 -0.000000212 -0.000000661 47 1 0.000002265 -0.000001595 -0.000001258 48 1 0.000001897 -0.000000605 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003200 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000094 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 92 DE= 6.37D-12 DEPred=-6.59D-12 R=-9.67D-01 Trust test=-9.67D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00223 0.00254 0.00364 0.00533 Eigenvalues --- 0.00723 0.00965 0.01016 0.01402 0.01635 Eigenvalues --- 0.01765 0.01814 0.01929 0.02069 0.02102 Eigenvalues --- 0.02149 0.02154 0.02172 0.02199 0.02202 Eigenvalues --- 0.02209 0.02211 0.02223 0.02233 0.02250 Eigenvalues --- 0.02258 0.02265 0.02275 0.02304 0.02383 Eigenvalues --- 0.02494 0.02786 0.02842 0.03641 0.04528 Eigenvalues --- 0.04908 0.04976 0.05130 0.05476 0.05575 Eigenvalues --- 0.05665 0.05894 0.06755 0.07114 0.07456 Eigenvalues --- 0.07736 0.08510 0.08676 0.09392 0.12633 Eigenvalues --- 0.14684 0.15421 0.15536 0.15909 0.15979 Eigenvalues --- 0.15984 0.15987 0.15999 0.16001 0.16004 Eigenvalues --- 0.16010 0.16057 0.16280 0.17671 0.18151 Eigenvalues --- 0.19121 0.19793 0.20213 0.21999 0.22056 Eigenvalues --- 0.22502 0.22881 0.22959 0.23313 0.23867 Eigenvalues --- 0.24091 0.24653 0.24795 0.24849 0.24934 Eigenvalues --- 0.25113 0.25156 0.25906 0.26402 0.26712 Eigenvalues --- 0.27750 0.29312 0.30136 0.30680 0.30981 Eigenvalues --- 0.33334 0.33952 0.34320 0.34504 0.34619 Eigenvalues --- 0.34664 0.34710 0.34974 0.35377 0.35489 Eigenvalues --- 0.35492 0.35531 0.35556 0.35589 0.35633 Eigenvalues --- 0.35756 0.35988 0.36186 0.36522 0.37496 Eigenvalues --- 0.38563 0.39513 0.39820 0.41828 0.42543 Eigenvalues --- 0.43144 0.43898 0.45785 0.45908 0.46229 Eigenvalues --- 0.46739 0.46843 0.47072 0.47192 0.47643 Eigenvalues --- 0.48076 0.49329 0.50109 0.51745 0.52753 Eigenvalues --- 0.53015 0.53649 0.54174 0.56101 0.60040 Eigenvalues --- 0.65214 0.68904 1.29791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.25872247D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21747 0.78253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27685 0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 0.00000 -0.00000 2.78590 R32 2.71769 0.00000 -0.00000 0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 0.00000 2.04970 R37 2.64569 0.00000 -0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 -0.00000 0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 0.00000 -0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 0.00000 -0.00000 1.79088 A7 1.78719 0.00000 -0.00000 0.00000 -0.00000 1.78719 A8 1.95434 0.00000 -0.00000 0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 -0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 -0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 0.00000 1.86741 A24 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 -0.00000 0.00000 -0.00000 1.92540 A27 1.93817 0.00000 -0.00000 0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 -0.00000 -0.00000 0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 -0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 -0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 0.00000 2.11061 A49 2.09080 -0.00000 -0.00000 0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A51 2.10520 0.00000 -0.00000 0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 -0.00000 0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 0.00000 2.07959 A54 2.08632 -0.00000 -0.00000 0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 0.00000 2.10173 A60 2.08654 -0.00000 -0.00000 0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 0.00000 2.09380 A62 2.10284 0.00000 0.00000 -0.00000 0.00000 2.10284 A63 2.10475 0.00000 -0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 -0.00000 0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 0.00000 2.09467 A66 2.10663 0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 -0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 -0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 -0.00000 -0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 -0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 -0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 -0.00000 -0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 -0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 -0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 -0.00000 0.00000 -0.00000 3.14189 D1 -0.00026 0.00000 -0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 0.00000 0.00000 -0.00000 0.00000 3.12092 D3 0.00716 -0.00000 -0.00000 0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 0.00000 -3.11270 D5 1.23919 -0.00000 0.00001 0.00000 0.00001 1.23919 D6 -0.88045 0.00000 0.00001 0.00000 0.00001 -0.88044 D7 -2.97873 -0.00000 0.00001 0.00000 0.00001 -2.97872 D8 0.00615 0.00000 0.00000 -0.00000 0.00000 0.00615 D9 3.08486 0.00000 -0.00000 -0.00000 -0.00000 3.08486 D10 -0.00736 -0.00000 -0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D12 -3.07936 -0.00000 0.00000 0.00000 0.00000 -3.07936 D13 0.07107 -0.00000 0.00000 0.00000 0.00000 0.07107 D14 -1.57113 -0.00000 -0.00000 -0.00000 -0.00000 -1.57113 D15 2.57388 -0.00000 -0.00000 -0.00000 -0.00000 2.57388 D16 0.52131 -0.00000 -0.00000 -0.00000 -0.00000 0.52131 D17 1.49400 -0.00000 -0.00000 -0.00000 -0.00001 1.49399 D18 -0.64418 -0.00000 -0.00000 -0.00000 -0.00001 -0.64418 D19 -2.69675 0.00000 -0.00000 -0.00000 -0.00001 -2.69675 D20 -0.00317 -0.00000 -0.00000 0.00000 -0.00000 -0.00317 D21 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D23 -3.13572 0.00000 -0.00000 0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 0.00000 0.00000 0.00498 D25 3.13729 -0.00000 -0.00000 -0.00000 -0.00000 3.13729 D26 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D27 -3.12763 -0.00000 -0.00000 0.00000 -0.00000 -3.12763 D28 0.01259 -0.00000 -0.00000 -0.00000 -0.00000 0.01259 D29 3.14125 -0.00000 -0.00000 -0.00000 -0.00000 3.14125 D30 0.94912 0.00000 0.00000 -0.00000 0.00000 0.94912 D31 3.07602 0.00000 0.00000 -0.00000 0.00000 3.07602 D32 -1.09154 0.00000 0.00000 -0.00000 0.00000 -1.09153 D33 3.06956 0.00000 0.00000 -0.00000 0.00000 3.06956 D34 -1.08672 0.00000 0.00000 -0.00000 0.00000 -1.08672 D35 1.02891 0.00000 0.00000 -0.00000 0.00000 1.02891 D36 -1.10849 -0.00000 0.00000 -0.00000 0.00000 -1.10849 D37 1.01841 0.00000 0.00000 -0.00000 0.00000 1.01841 D38 3.13405 -0.00000 0.00000 -0.00000 0.00000 3.13405 D39 -1.01037 -0.00000 0.00000 -0.00000 0.00000 -1.01037 D40 1.11268 0.00000 0.00000 -0.00000 0.00000 1.11268 D41 -3.10571 -0.00000 0.00000 -0.00000 -0.00000 -3.10571 D42 -3.12585 -0.00000 0.00000 -0.00000 0.00000 -3.12585 D43 -1.00279 0.00000 0.00000 -0.00000 0.00000 -1.00279 D44 1.06200 -0.00000 0.00000 -0.00000 0.00000 1.06200 D45 1.05290 0.00000 0.00000 -0.00000 0.00000 1.05290 D46 -3.10723 0.00000 0.00000 -0.00000 0.00000 -3.10723 D47 -1.04244 -0.00000 0.00000 -0.00000 0.00000 -1.04244 D48 -0.02055 -0.00000 -0.00000 0.00000 -0.00000 -0.02055 D49 -3.13069 -0.00000 -0.00000 0.00000 -0.00000 -3.13069 D50 2.04839 0.00000 -0.00000 0.00000 -0.00000 2.04839 D51 -1.06174 0.00000 -0.00000 0.00000 -0.00000 -1.06174 D52 -2.12277 -0.00000 -0.00000 -0.00000 -0.00000 -2.12277 D53 1.05028 -0.00000 -0.00000 -0.00000 -0.00000 1.05028 D54 1.01289 -0.00000 0.00000 -0.00000 -0.00000 1.01289 D55 3.10671 -0.00000 0.00000 -0.00000 -0.00000 3.10670 D56 -1.08309 -0.00000 0.00000 -0.00000 -0.00000 -1.08309 D57 -1.11980 0.00000 0.00000 -0.00000 -0.00000 -1.11980 D58 0.97402 0.00000 0.00000 -0.00000 -0.00000 0.97401 D59 3.06741 0.00000 0.00000 -0.00000 -0.00000 3.06741 D60 3.09466 -0.00000 0.00000 -0.00000 -0.00000 3.09466 D61 -1.09471 -0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99868 -0.00000 0.00000 -0.00000 -0.00000 0.99868 D63 2.35090 -0.00000 -0.00002 -0.00000 -0.00002 2.35089 D64 -0.81310 -0.00000 -0.00001 -0.00000 -0.00002 -0.81311 D65 -1.79310 -0.00000 -0.00002 -0.00000 -0.00002 -1.79312 D66 1.32608 -0.00000 -0.00001 -0.00000 -0.00002 1.32607 D67 0.28790 -0.00000 -0.00002 -0.00000 -0.00002 0.28788 D68 -2.87611 -0.00000 -0.00001 -0.00000 -0.00002 -2.87612 D69 -0.01256 0.00000 0.00000 -0.00000 0.00000 -0.01256 D70 -3.14018 0.00000 0.00000 0.00000 0.00000 -3.14018 D71 3.10511 -0.00000 -0.00000 0.00000 -0.00000 3.10510 D72 -0.02252 0.00000 0.00000 0.00000 0.00000 -0.02252 D73 2.86188 -0.00000 -0.00001 0.00000 -0.00001 2.86188 D74 -0.28084 -0.00000 -0.00001 0.00000 -0.00001 -0.28085 D75 -0.29434 -0.00000 -0.00001 0.00000 -0.00001 -0.29434 D76 2.84612 -0.00000 -0.00001 0.00000 -0.00001 2.84612 D77 3.12918 -0.00000 -0.00000 -0.00000 -0.00000 3.12918 D78 -0.03065 -0.00000 -0.00000 0.00000 -0.00000 -0.03065 D79 -0.01128 0.00000 -0.00000 0.00000 -0.00000 -0.01128 D80 3.11207 -0.00000 -0.00000 0.00000 0.00000 3.11207 D81 -3.13261 0.00000 0.00000 0.00000 0.00000 -3.13261 D82 0.00108 0.00000 0.00000 0.00000 0.00000 0.00108 D83 0.00787 0.00000 0.00000 -0.00000 0.00000 0.00787 D84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D85 0.00694 -0.00000 0.00000 -0.00000 0.00000 0.00694 D86 3.13934 -0.00000 -0.00000 0.00000 0.00000 3.13934 D87 -3.11661 -0.00000 0.00000 -0.00000 -0.00000 -3.11661 D88 0.01580 -0.00000 -0.00000 -0.00000 -0.00000 0.01579 D89 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00620 0.00000 0.00000 0.00000 0.00000 0.00620 D92 -3.13156 0.00000 0.00000 -0.00000 0.00000 -3.13156 D93 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D94 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D95 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D96 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 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0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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=-3.489572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962959 7.948329 6.665652 2 9 0 -2.010529 10.803486 2.889462 3 9 0 2.351591 9.527651 -0.056466 4 8 0 1.107008 8.410739 4.443509 5 7 0 1.133750 11.171701 5.057068 6 7 0 2.183339 10.902714 5.859228 7 7 0 2.699742 12.558024 4.411448 8 7 0 -0.483231 7.355957 6.490840 9 7 0 3.712834 4.223744 12.038453 10 6 0 3.095138 11.758164 5.437190 11 6 0 1.460163 12.154688 4.198906 12 6 0 -0.086821 10.393302 5.138227 13 6 0 -0.044894 9.172979 4.183263 14 6 0 -1.330326 8.308388 4.366555 15 6 0 -1.303926 7.079803 3.447395 16 6 0 -1.463450 7.861276 5.799186 17 6 0 -2.194612 7.256430 8.036317 18 6 0 -0.876039 7.013184 7.769888 19 6 0 2.938074 4.697184 11.319814 20 6 0 0.107406 6.424090 8.696802 21 6 0 -0.143043 6.371289 10.074293 22 6 0 0.779563 5.802822 10.938210 23 6 0 1.975698 5.284874 10.427234 24 6 0 2.242325 5.339640 9.054884 25 6 0 1.310067 5.907199 8.199053 26 6 0 0.061694 9.664239 2.744581 27 6 0 1.175942 9.352368 1.966555 28 6 0 1.266824 9.841261 0.672427 29 6 0 0.287973 10.639851 0.103562 30 6 0 -0.828558 10.956994 0.870740 31 6 0 -0.919290 10.467348 2.162869 32 1 0 4.076000 11.811338 5.887859 33 1 0 0.771395 12.538905 3.458873 34 1 0 0.972244 7.973968 5.304236 35 1 0 -2.195426 8.928848 4.119153 36 1 0 -2.751091 7.052156 8.938957 37 1 0 -1.057131 6.791678 10.479505 38 1 0 0.584311 5.765088 12.003824 39 1 0 3.171240 4.936901 8.667226 40 1 0 1.505673 5.947065 7.133789 41 1 0 1.965948 8.735302 2.374559 42 1 0 0.401517 11.001123 -0.911383 43 1 0 -1.627580 11.577891 0.483160 44 1 0 -0.935376 11.038204 4.904210 45 1 0 -0.170927 10.053455 6.171987 46 1 0 -0.416191 6.479059 3.655982 47 1 0 -2.191965 6.465897 3.611663 48 1 0 -1.283455 7.386412 2.399216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828940 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660084 4.226031 4.800651 0.000000 5 N 5.455337 3.836742 5.507655 2.828442 0.000000 6 N 5.988581 5.139834 6.075734 3.061485 1.348130 7 N 7.641787 5.251809 5.409863 4.442725 2.188846 8 N 2.555487 5.214213 7.457861 2.798748 4.385229 9 N 9.343754 12.639380 13.276726 9.055629 10.181627 10 C 7.261164 5.785340 5.975643 4.018124 2.082180 11 C 6.583487 3.947923 5.079779 3.768515 1.345083 12 C 4.072234 2.987615 5.803451 2.416283 1.449926 13 C 4.022080 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723427 3.830977 5.624216 2.928521 5.027618 16 C 1.734033 4.174013 7.184706 2.957537 4.272599 17 C 1.716917 6.253448 9.556126 5.014120 5.939972 18 C 2.539502 6.282676 8.831306 4.117091 5.356483 19 C 8.188612 11.525903 12.373242 8.026635 9.186781 20 C 3.984472 7.575616 9.554484 4.799634 6.069667 21 C 4.696575 8.646020 10.900371 6.117819 7.060220 22 C 6.071608 9.877935 11.714458 7.006397 7.971082 23 C 6.755281 10.156923 11.315936 6.806660 8.012634 24 C 6.293542 9.271074 10.028363 5.655561 7.157123 25 C 4.977578 7.949323 9.074471 4.518081 6.133363 26 C 5.240961 2.369173 3.620518 2.355908 2.961308 27 C 6.417425 3.620924 2.346378 2.650796 3.586506 28 C 7.575817 4.072120 1.344007 4.036458 4.583978 29 C 7.802171 3.615401 2.349706 4.947211 5.053258 30 C 6.869407 2.344325 3.607781 4.795260 4.628401 31 C 5.549513 1.353413 4.062899 3.679245 3.617661 32 H 8.066892 6.859445 6.597258 4.739740 3.123490 33 H 6.730693 3.327914 4.891040 4.257218 2.134192 34 H 4.164125 4.768044 5.749231 0.974567 3.211336 35 H 2.834640 2.249576 6.202396 3.358529 4.122315 36 H 2.452738 7.156626 10.634052 6.077806 6.865253 37 H 4.417635 8.637843 11.406648 6.613479 7.306668 38 H 6.770949 10.732672 12.756596 8.026895 8.819908 39 H 7.120632 9.728829 9.891896 5.845373 7.487145 40 H 4.918626 7.345939 8.076877 3.669636 5.634530 41 H 6.582320 4.511638 2.585811 2.263553 3.718124 42 H 8.834632 4.505935 2.589361 5.990215 6.015618 43 H 7.292474 2.556686 4.508712 5.761354 5.358224 44 H 4.094032 2.295704 6.139562 3.359636 2.079054 45 H 3.531388 3.836880 6.740415 2.705415 2.048341 46 H 4.207481 4.672272 5.544078 2.582968 5.136755 47 H 3.481220 4.401042 6.593436 3.918877 5.940890 48 H 4.619411 3.527800 4.881480 3.307974 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482077 6.443344 0.000000 9 N 9.226636 11.342742 7.628482 0.000000 10 C 1.319579 1.359508 5.770124 10.036220 0.000000 11 C 2.201611 1.320761 5.661939 11.376857 2.088952 12 C 2.435769 3.602660 3.348457 10.005696 3.475211 13 C 3.281139 4.363901 2.969616 10.015960 4.256210 14 C 4.615674 5.856865 2.477354 10.048671 5.712438 15 C 5.708994 6.853441 3.164231 10.350422 6.722954 16 C 4.749003 6.427864 1.301753 8.885607 6.008120 17 C 6.099308 8.074731 2.308079 7.753205 7.416369 18 C 5.304607 7.403417 1.381215 6.859983 6.612606 19 C 8.300375 10.467814 6.487942 1.157946 9.191701 20 C 5.693803 7.918940 2.466475 5.385839 6.928489 21 C 6.611553 8.855785 3.731814 4.830907 7.810695 22 C 7.333181 9.587412 4.877087 3.508290 8.431441 23 C 7.243612 9.466395 5.082412 2.596086 8.249677 24 C 6.415878 8.595103 4.250708 3.508462 7.417038 25 C 5.585029 7.778857 2.869287 4.832008 6.711792 26 C 3.966892 4.255788 4.433911 11.371274 4.564696 27 C 4.309446 4.309953 5.216097 11.583684 4.638585 28 C 5.373043 4.838835 6.564553 12.912242 5.451625 29 C 6.065410 5.296592 7.223298 13.976327 6.130121 30 C 5.827478 5.248696 6.683730 13.808646 6.073692 31 C 4.845506 4.745991 5.348105 12.568465 5.338822 32 H 2.099663 2.152073 6.403171 9.774112 1.080750 33 H 3.229925 2.150880 6.134319 12.304600 3.150092 34 H 3.217502 4.979447 1.976961 8.180751 4.341025 35 H 5.108580 6.100739 3.321219 10.943530 6.142663 36 H 6.975681 8.973544 3.350934 7.706434 8.281743 37 H 6.981993 9.175302 4.069057 5.637125 8.205624 38 H 8.167506 10.404961 5.836395 3.487778 9.238068 39 H 6.667212 8.741594 4.893225 3.488135 7.547751 40 H 5.161608 7.248567 2.520734 5.647753 6.258891 41 H 4.109483 4.393241 4.984460 10.807248 4.448873 42 H 7.001839 6.003191 8.298368 14.986525 6.937801 43 H 6.624280 5.926029 7.431452 14.701303 6.846823 44 H 3.264476 3.970736 4.034943 10.905968 4.128856 45 H 2.522227 4.196797 2.734172 9.136988 3.756746 46 H 5.583957 6.872669 2.968141 9.612550 6.585672 47 H 6.624212 7.853818 3.464338 10.531130 7.700266 48 H 6.029488 6.830849 4.169253 11.308415 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827470 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956879 2.518744 1.506673 2.483358 17 C 7.216372 4.762528 4.810454 3.914174 4.677898 18 C 6.681677 4.355882 4.268418 3.669688 4.344132 19 C 10.416617 8.933520 8.936510 8.922323 9.254536 20 C 7.409505 5.334400 5.286929 4.936466 5.475226 21 C 8.398698 6.367456 6.524058 6.143311 6.765015 22 C 9.285883 7.447344 7.593879 7.342762 7.879336 23 C 9.287205 7.636990 7.628062 7.536794 7.918072 24 C 8.404592 6.804751 6.607462 6.599828 6.859155 25 C 7.419893 5.607591 5.350496 5.236929 5.548533 26 C 3.205170 2.506618 1.523976 2.531176 3.006355 27 C 3.594046 3.568980 2.537009 3.623710 3.675212 28 C 4.222011 4.698987 3.806990 4.768802 4.683466 29 C 4.521128 5.054612 4.348157 5.121301 5.137051 30 C 4.213005 4.367994 3.843130 4.414477 4.679501 31 C 3.557297 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181541 6.619169 7.568811 33 H 1.081515 2.856638 3.538437 4.810239 5.840281 34 H 4.351808 2.646197 1.931005 2.508568 3.070561 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138708 5.719015 5.868391 4.950106 5.679111 37 H 8.633920 6.514787 6.807194 6.304221 7.042336 38 H 10.124764 8.307058 8.553993 8.274182 8.860384 39 H 8.659683 7.269189 6.956565 7.080028 7.201790 40 H 6.866599 5.127118 4.638576 4.612627 4.771420 41 H 3.908485 3.821084 2.739791 3.875013 3.818865 42 H 5.344763 6.099648 5.431097 6.173065 6.106081 43 H 4.865555 5.044486 4.688204 5.085152 5.396687 44 H 2.735433 1.091195 2.189015 2.810152 4.234037 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002352 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861004 6.236260 5.758572 10.318906 6.777138 27 C 4.886595 7.252283 6.584913 10.595249 7.417062 28 C 6.136644 8.537551 7.934976 11.942422 8.798404 29 C 6.574807 8.974373 8.560385 12.966982 9.573349 30 C 5.854583 8.179595 7.946958 12.749741 9.092332 31 C 4.506720 6.814237 6.585726 11.490156 7.752053 32 H 6.804143 8.042614 7.147517 9.022870 7.256882 33 H 5.687866 7.593072 7.199478 11.312890 8.078846 34 H 2.488028 4.243596 3.227800 7.126638 3.828782 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818145 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673666 3.405600 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776382 4.027543 2.685849 4.597476 2.150748 41 H 4.924710 7.180030 6.336573 9.862505 6.983312 42 H 7.639927 10.041113 9.638479 13.991996 10.646734 43 H 6.488474 8.720478 8.631209 13.624331 9.850673 44 H 3.342561 5.069279 4.941297 9.816930 6.063101 45 H 2.572012 3.923567 3.506240 8.053301 4.429949 46 H 2.756918 4.791077 4.173844 8.553391 5.068239 47 H 2.695009 4.494721 4.395683 9.426624 5.580994 48 H 3.437686 5.711743 5.399019 10.228897 6.520747 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038042 9.086333 9.047950 7.954699 6.739811 27 C 8.738534 9.656448 9.421635 8.214838 7.122585 28 C 10.120450 11.042315 10.789783 9.564610 8.492868 29 C 10.854578 11.875526 11.751697 10.584795 9.432902 30 C 10.305533 11.423901 11.461387 10.390631 9.153050 31 C 8.942644 10.082188 10.175398 9.153637 7.886730 32 H 8.057337 8.513213 8.222647 7.434735 6.917432 33 H 9.090626 10.065554 10.130616 9.236255 8.169394 34 H 5.154210 6.040916 5.872244 4.756064 3.572901 35 H 6.798314 8.069829 8.394564 7.545693 6.169637 36 H 2.924805 4.245394 5.261254 5.280186 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326002 9.129242 8.760772 7.498909 6.507924 42 H 11.933859 12.945196 12.795225 11.608938 10.477288 43 H 11.013737 12.184163 12.307327 11.285672 10.016063 44 H 7.009825 8.170642 8.489932 7.733014 6.498093 45 H 5.365363 6.456640 6.741995 6.029506 4.847038 46 H 6.425025 7.410666 7.279908 6.124878 4.893514 47 H 6.780312 7.933974 8.075657 7.110558 5.798320 48 H 7.825460 8.926266 8.915582 7.805018 6.523230 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532169 5.462005 6.242868 7.012818 7.067962 33 H 3.045915 3.541848 3.909861 3.885642 3.429391 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969869 5.021929 4.066189 36 H 7.287320 8.326281 9.605116 10.008579 9.167334 37 H 8.326610 9.165919 10.529934 11.148001 10.475232 38 H 10.060323 10.675457 12.061574 12.863412 12.365179 39 H 8.191137 8.269012 9.570598 10.685186 10.631327 40 H 5.930228 6.197187 7.547914 8.539855 8.353072 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693908 4.799848 5.516133 5.289567 47 H 4.007518 4.730844 5.656448 5.989888 5.435208 48 H 2.667808 3.178178 3.938529 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374542 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969841 4.927917 0.000000 35 H 2.796882 7.125156 4.719164 3.514307 0.000000 36 H 7.806048 8.863870 8.517256 5.284331 5.202042 37 H 9.093733 8.522279 9.255453 5.683272 6.805681 38 H 11.009835 9.281921 10.905769 7.064992 8.938923 39 H 9.467045 7.470030 9.522430 5.036770 8.088369 40 H 7.143070 6.522930 7.582647 2.782112 5.628250 41 H 3.371854 5.124216 4.131596 3.185920 4.516426 42 H 3.388285 7.770969 4.647657 6.937097 6.028659 43 H 2.134573 7.861050 3.941256 6.556686 4.534349 44 H 2.800194 5.165190 2.693357 3.631608 2.579422 45 H 4.099314 4.605136 3.798213 2.526677 3.094747 46 H 4.288233 7.320810 6.178264 2.622832 3.062951 47 H 4.441882 8.546473 6.759162 3.892467 2.514695 48 H 3.111373 7.776526 5.647430 3.724586 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304482 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298274 4.959765 2.479107 0.000000 41 H 8.256801 8.866050 10.171226 7.448371 5.535015 42 H 11.070793 12.231084 13.937433 11.670300 9.564908 43 H 9.656348 11.097755 13.092244 11.580603 9.260364 44 H 5.955214 7.009403 8.973278 8.261385 6.070374 45 H 4.829199 5.475332 7.278104 6.601169 4.538556 46 H 5.804310 6.860685 8.437845 6.352990 4.008955 47 H 5.388542 6.968590 8.867199 7.527318 5.132941 48 H 6.710729 8.105307 9.917950 8.070462 5.680417 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479084 6.126365 4.755357 4.377983 47 H 4.895801 6.910308 6.019846 4.914843 4.848755 48 H 3.518343 5.183178 4.621493 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866301896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000012 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000045 -0.000002911 -0.000001207 2 9 -0.000000967 -0.000001321 -0.000000272 3 9 0.000001004 0.000002815 0.000000866 4 8 0.000000444 0.000000789 0.000000250 5 7 -0.000001922 0.000000723 0.000000870 6 7 -0.000002087 0.000001357 0.000001054 7 7 -0.000002822 0.000002143 0.000001672 8 7 0.000000581 -0.000000842 -0.000000516 9 7 0.000001276 0.000001290 0.000000152 10 6 -0.000002594 0.000002241 0.000001604 11 6 -0.000002548 0.000001137 0.000001197 12 6 -0.000001380 -0.000000276 0.000000294 13 6 -0.000000145 0.000000049 0.000000031 14 6 0.000000535 -0.000001102 -0.000000593 15 6 0.000001812 -0.000000859 -0.000000825 16 6 0.000000467 -0.000001571 -0.000000677 17 6 0.000000132 -0.000002587 -0.000001086 18 6 0.000000474 -0.000001461 -0.000000811 19 6 0.000001206 0.000000760 0.000000071 20 6 0.000000630 -0.000000899 -0.000000520 21 6 0.000000198 -0.000001397 -0.000000614 22 6 0.000000362 -0.000000835 -0.000000444 23 6 0.000000946 0.000000247 -0.000000209 24 6 0.000001372 0.000000758 -0.000000088 25 6 0.000001210 0.000000186 -0.000000268 26 6 -0.000000024 0.000000385 0.000000159 27 6 0.000000508 0.000001418 0.000000422 28 6 0.000000483 0.000001786 0.000000621 29 6 0.000000059 0.000001147 0.000000436 30 6 -0.000000422 0.000000071 0.000000137 31 6 -0.000000521 -0.000000277 0.000000028 32 1 -0.000002764 0.000002901 0.000001934 33 1 -0.000002564 0.000000801 0.000000996 34 1 0.000000501 0.000000558 0.000000084 35 1 0.000000105 -0.000001736 -0.000000744 36 1 0.000000047 -0.000003238 -0.000001324 37 1 -0.000000257 -0.000002217 -0.000000836 38 1 0.000000069 -0.000001239 -0.000000513 39 1 0.000001834 0.000001580 0.000000145 40 1 0.000001513 0.000000583 -0.000000175 41 1 0.000000833 0.000001975 0.000000580 42 1 0.000000097 0.000001443 0.000000569 43 1 -0.000000819 -0.000000479 0.000000028 44 1 -0.000001829 -0.000000898 0.000000125 45 1 -0.000001457 -0.000000547 0.000000155 46 1 0.000002220 -0.000000206 -0.000000697 47 1 0.000002248 -0.000001618 -0.000001277 48 1 0.000001913 -0.000000627 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003238 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000024 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 93 DE= -3.64D-12 DEPred=-3.49D-11 R= 1.04D-01 Trust test= 1.04D-01 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00263 0.00339 0.00382 0.00580 Eigenvalues --- 0.00719 0.00959 0.01078 0.01413 0.01635 Eigenvalues --- 0.01742 0.01808 0.01928 0.02071 0.02102 Eigenvalues --- 0.02149 0.02153 0.02170 0.02198 0.02201 Eigenvalues --- 0.02209 0.02212 0.02222 0.02233 0.02246 Eigenvalues --- 0.02258 0.02265 0.02281 0.02308 0.02390 Eigenvalues --- 0.02495 0.02760 0.02846 0.03658 0.04515 Eigenvalues --- 0.04810 0.04985 0.05154 0.05464 0.05555 Eigenvalues --- 0.05665 0.05903 0.06736 0.06986 0.07540 Eigenvalues --- 0.07702 0.08514 0.08671 0.09416 0.12653 Eigenvalues --- 0.14109 0.15234 0.15568 0.15858 0.15975 Eigenvalues --- 0.15978 0.15986 0.15995 0.15999 0.16001 Eigenvalues --- 0.16011 0.16035 0.16202 0.17636 0.18038 Eigenvalues --- 0.19232 0.19989 0.20282 0.21824 0.22017 Eigenvalues --- 0.22378 0.22881 0.22943 0.23345 0.23839 Eigenvalues --- 0.24106 0.24639 0.24798 0.24827 0.24942 Eigenvalues --- 0.25089 0.25116 0.25928 0.26456 0.26756 Eigenvalues --- 0.27884 0.29313 0.30237 0.30610 0.31042 Eigenvalues --- 0.33290 0.33556 0.34244 0.34504 0.34608 Eigenvalues --- 0.34636 0.34719 0.34982 0.35380 0.35487 Eigenvalues --- 0.35493 0.35536 0.35541 0.35561 0.35601 Eigenvalues --- 0.35759 0.35987 0.36156 0.36434 0.37785 Eigenvalues --- 0.38338 0.39602 0.39723 0.41840 0.42514 Eigenvalues --- 0.42842 0.43720 0.45727 0.45909 0.46203 Eigenvalues --- 0.46630 0.46929 0.47096 0.47241 0.47564 Eigenvalues --- 0.48086 0.49464 0.50159 0.51315 0.52601 Eigenvalues --- 0.53099 0.53660 0.54133 0.56131 0.60054 Eigenvalues --- 0.64576 0.67729 1.29421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.42141276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78790 0.21210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 -0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 -0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 -0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 -0.00000 0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 -0.00000 0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 -0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 -0.00000 0.00000 -0.00000 1.91077 A31 1.90977 0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 0.00000 -0.00000 0.00000 1.92876 A36 1.89979 -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 0.000004 0.000004 YES Predicted change in Energy=-1.639304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962962 7.948322 6.665649 2 9 0 -2.010528 10.803488 2.889464 3 9 0 2.351589 9.527651 -0.056468 4 8 0 1.107008 8.410735 4.443507 5 7 0 1.133753 11.171698 5.057068 6 7 0 2.183344 10.902707 5.859226 7 7 0 2.699744 12.558022 4.411449 8 7 0 -0.483232 7.355957 6.490840 9 7 0 3.712836 4.223753 12.038456 10 6 0 3.095142 11.758159 5.437189 11 6 0 1.460164 12.154687 4.198909 12 6 0 -0.086819 10.393300 5.138228 13 6 0 -0.044894 9.172977 4.183262 14 6 0 -1.330327 8.308387 4.366554 15 6 0 -1.303929 7.079804 3.447393 16 6 0 -1.463451 7.861274 5.799185 17 6 0 -2.194614 7.256424 8.036315 18 6 0 -0.876040 7.013182 7.769887 19 6 0 2.938076 4.697192 11.319817 20 6 0 0.107405 6.424090 8.696802 21 6 0 -0.143045 6.371289 10.074293 22 6 0 0.779562 5.802825 10.938211 23 6 0 1.975699 5.284879 10.427235 24 6 0 2.242327 5.339644 9.054885 25 6 0 1.310068 5.907201 8.199053 26 6 0 0.061694 9.664239 2.744581 27 6 0 1.175941 9.352368 1.966554 28 6 0 1.266823 9.841262 0.672427 29 6 0 0.287972 10.639854 0.103563 30 6 0 -0.828558 10.956997 0.870742 31 6 0 -0.919290 10.467350 2.162871 32 1 0 4.076005 11.811331 5.887856 33 1 0 0.771395 12.538907 3.458878 34 1 0 0.972245 7.973966 5.304235 35 1 0 -2.195426 8.928849 4.119153 36 1 0 -2.751094 7.052148 8.938953 37 1 0 -1.057134 6.791676 10.479504 38 1 0 0.584309 5.765090 12.003824 39 1 0 3.171243 4.936908 8.667228 40 1 0 1.505675 5.947067 7.133790 41 1 0 1.965947 8.735300 2.374557 42 1 0 0.401516 11.001127 -0.911381 43 1 0 -1.627580 11.577896 0.483163 44 1 0 -0.935373 11.038202 4.904212 45 1 0 -0.170925 10.053451 6.171987 46 1 0 -0.416195 6.479058 3.655979 47 1 0 -2.191968 6.465899 3.611660 48 1 0 -1.283457 7.386413 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828941 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660085 4.226031 4.800651 0.000000 5 N 5.455342 3.836741 5.507655 2.828443 0.000000 6 N 5.988587 5.139833 6.075732 3.061484 1.348130 7 N 7.641792 5.251808 5.409865 4.442727 2.188846 8 N 2.555487 5.214212 7.457861 2.798748 4.385227 9 N 9.343754 12.639377 13.276728 9.055628 10.181620 10 C 7.261170 5.785340 5.975642 4.018124 2.082180 11 C 6.583491 3.947922 5.079782 3.768517 1.345083 12 C 4.072239 2.987615 5.803451 2.416283 1.449926 13 C 4.022082 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723424 3.830977 5.624216 2.928521 5.027618 16 C 1.734033 4.174013 7.184707 2.957538 4.272600 17 C 1.716917 6.253448 9.556127 5.014121 5.939975 18 C 2.539502 6.282675 8.831306 4.117091 5.356483 19 C 8.188612 11.525900 12.373243 8.026634 9.186775 20 C 3.984472 7.575614 9.554485 4.799634 6.069665 21 C 4.696575 8.646018 10.900372 6.117820 7.060218 22 C 6.071608 9.877932 11.714459 7.006397 7.971078 23 C 6.755281 10.156920 11.315937 6.806659 8.012628 24 C 6.293542 9.271071 10.028364 5.655560 7.157117 25 C 4.977578 7.949321 9.074472 4.518080 6.133358 26 C 5.240963 2.369173 3.620518 2.355908 2.961307 27 C 6.417426 3.620924 2.346378 2.650796 3.586505 28 C 7.575818 4.072120 1.344007 4.036458 4.583978 29 C 7.802172 3.615401 2.349706 4.947211 5.053258 30 C 6.869407 2.344325 3.607781 4.795260 4.628400 31 C 5.549514 1.353413 4.062899 3.679246 3.617661 32 H 8.066899 6.859444 6.597256 4.739740 3.123490 33 H 6.730697 3.327913 4.891046 4.257221 2.134192 34 H 4.164127 4.768044 5.749231 0.974567 3.211334 35 H 2.834640 2.249576 6.202396 3.358529 4.122316 36 H 2.452739 7.156627 10.634053 6.077808 6.865258 37 H 4.417634 8.637840 11.406649 6.613480 7.306667 38 H 6.770948 10.732669 12.756598 8.026895 8.819905 39 H 7.120632 9.728826 9.891897 5.845371 7.487138 40 H 4.918626 7.345937 8.076878 3.669634 5.634524 41 H 6.582321 4.511638 2.585811 2.263553 3.718124 42 H 8.834632 4.505935 2.589361 5.990215 6.015618 43 H 7.292475 2.556686 4.508712 5.761354 5.358223 44 H 4.094037 2.295704 6.139562 3.359636 2.079054 45 H 3.531394 3.836880 6.740415 2.705415 2.048342 46 H 4.207478 4.672273 5.544079 2.582968 5.136755 47 H 3.481215 4.401041 6.593436 3.918877 5.940890 48 H 4.619409 3.527800 4.881479 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482075 6.443343 0.000000 9 N 9.226628 11.342734 7.628482 0.000000 10 C 1.319579 1.359508 5.770123 10.036211 0.000000 11 C 2.201611 1.320761 5.661938 11.376850 2.088952 12 C 2.435769 3.602661 3.348455 10.005690 3.475211 13 C 3.281138 4.363902 2.969615 10.015958 4.256210 14 C 4.615674 5.856866 2.477354 10.048672 5.712438 15 C 5.708993 6.853442 3.164233 10.350426 6.722954 16 C 4.749004 6.427865 1.301753 8.885607 6.008121 17 C 6.099313 8.074734 2.308079 7.753205 7.416373 18 C 5.304608 7.403417 1.381215 6.859983 6.612607 19 C 8.300367 10.467807 6.487942 1.157946 9.191694 20 C 5.693801 7.918938 2.466475 5.385839 6.928487 21 C 6.611552 8.855783 3.731814 4.830907 7.810694 22 C 7.333178 9.587408 4.877087 3.508290 8.431439 23 C 7.243606 9.466390 5.082412 2.596087 8.249671 24 C 6.415870 8.595098 4.250708 3.508462 7.417031 25 C 5.585023 7.778853 2.869287 4.832008 6.711787 26 C 3.966890 4.255789 4.433910 11.371272 4.564695 27 C 4.309444 4.309955 5.216097 11.583684 4.638585 28 C 5.373040 4.838837 6.564553 12.912242 5.451624 29 C 6.065408 5.296593 7.223298 13.976326 6.130119 30 C 5.827476 5.248696 6.683729 13.808645 6.073690 31 C 4.845504 4.745990 5.348105 12.568463 5.338821 32 H 2.099663 2.152073 6.403170 9.774104 1.080750 33 H 3.229925 2.150880 6.134317 12.304593 3.150092 34 H 3.217499 4.979447 1.976961 8.180750 4.341023 35 H 5.108580 6.100739 3.321219 10.943529 6.142664 36 H 6.975687 8.973549 3.350934 7.706434 8.281749 37 H 6.981994 9.175302 4.069056 5.637125 8.205625 38 H 8.167503 10.404958 5.836395 3.487778 9.238066 39 H 6.667202 8.741587 4.893225 3.488135 7.547742 40 H 5.161600 7.248563 2.520735 5.647754 6.258885 41 H 4.109481 4.393244 4.984460 10.807248 4.448872 42 H 7.001837 6.003191 8.298368 14.986524 6.937799 43 H 6.624278 5.926028 7.431452 14.701300 6.846821 44 H 3.264476 3.970736 4.034941 10.905961 4.128856 45 H 2.522228 4.196797 2.734168 9.136981 3.756747 46 H 5.583956 6.872671 2.968144 9.612555 6.585673 47 H 6.624211 7.853819 3.464341 10.531136 7.700266 48 H 6.029486 6.830850 4.169254 11.308419 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518745 1.506673 2.483358 17 C 7.216375 4.762531 4.810456 3.914174 4.677897 18 C 6.681677 4.355881 4.268418 3.669688 4.344132 19 C 10.416611 8.933514 8.936508 8.922323 9.254539 20 C 7.409503 5.334397 5.286929 4.936466 5.475228 21 C 8.398696 6.367453 6.524057 6.143311 6.765016 22 C 9.285879 7.447340 7.593878 7.342761 7.879338 23 C 9.287200 7.636985 7.628060 7.536794 7.918075 24 C 8.404587 6.804745 6.607460 6.599828 6.859158 25 C 7.419889 5.607586 5.350494 5.236929 5.548536 26 C 3.205171 2.506618 1.523976 2.531176 3.006355 27 C 3.594049 3.568980 2.537009 3.623710 3.675212 28 C 4.222013 4.698987 3.806990 4.768802 4.683465 29 C 4.521129 5.054612 4.348157 5.121301 5.137052 30 C 4.213005 4.367994 3.843130 4.414477 4.679502 31 C 3.557297 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181540 6.619169 7.568810 33 H 1.081515 2.856638 3.538439 4.810240 5.840283 34 H 4.351809 2.646195 1.931005 2.508569 3.070563 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138711 5.719018 5.868392 4.950106 5.679110 37 H 8.633918 6.514786 6.807193 6.304221 7.042337 38 H 10.124760 8.307054 8.553992 8.274182 8.860386 39 H 8.659677 7.269183 6.956563 7.080028 7.201795 40 H 6.866596 5.127113 4.638574 4.612627 4.771424 41 H 3.908488 3.821084 2.739792 3.875013 3.818865 42 H 5.344764 6.099647 5.431097 6.173065 6.106081 43 H 4.865554 5.044486 4.688204 5.085152 5.396688 44 H 2.735432 1.091195 2.189015 2.810152 4.234037 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002354 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861004 6.236260 5.758572 10.318905 6.777137 27 C 4.886595 7.252283 6.584914 10.595249 7.417063 28 C 6.136644 8.537551 7.934976 11.942423 8.798404 29 C 6.574808 8.974373 8.560385 12.966982 9.573349 30 C 5.854583 8.179596 7.946958 12.749740 9.092331 31 C 4.506720 6.814238 6.585725 11.490155 7.752052 32 H 6.804145 8.042619 7.147519 9.022863 7.256881 33 H 5.687867 7.593074 7.199478 11.312885 8.078844 34 H 2.488029 4.243597 3.227801 7.126637 3.828782 35 H 2.120851 4.259244 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673666 3.405601 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027543 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336574 9.862506 6.983312 42 H 7.639927 10.041113 9.638479 13.991996 10.646734 43 H 6.488475 8.720478 8.631209 13.624329 9.850672 44 H 3.342561 5.069280 4.941295 9.816924 6.063097 45 H 2.572013 3.923570 3.506239 8.053294 4.429946 46 H 2.756918 4.791076 4.173845 8.553396 5.068241 47 H 2.695009 4.494720 4.395684 9.426630 5.580998 48 H 3.437686 5.711742 5.399020 10.228900 6.520749 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038041 9.086332 9.047949 7.954698 6.739810 27 C 8.738534 9.656449 9.421635 8.214838 7.122585 28 C 10.120451 11.042315 10.789783 9.564611 8.492868 29 C 10.854578 11.875525 11.751697 10.584795 9.432902 30 C 10.305532 11.423899 11.461385 10.390630 9.153049 31 C 8.942643 10.082186 10.175396 9.153636 7.886729 32 H 8.057337 8.513211 8.222641 7.434728 6.917426 33 H 9.090623 10.065550 10.130611 9.236250 8.169391 34 H 5.154211 6.040916 5.872243 4.756063 3.572900 35 H 6.798313 8.069828 8.394564 7.545693 6.169637 36 H 2.924805 4.245394 5.261254 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129243 8.760772 7.498910 6.507924 42 H 11.933858 12.945196 12.795225 11.608938 10.477288 43 H 11.013735 12.184162 12.307325 11.285671 10.016062 44 H 7.009821 8.170637 8.489926 7.733009 6.498088 45 H 5.365359 6.456635 6.741989 6.029499 4.847033 46 H 6.425027 7.410669 7.279912 6.124882 4.893518 47 H 6.780314 7.933978 8.075662 7.110564 5.798325 48 H 7.825461 8.926268 8.915585 7.805022 6.523233 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462003 6.242866 7.012816 7.067960 33 H 3.045918 3.541853 3.909866 3.885645 3.429393 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287321 8.326282 9.605117 10.008580 9.167335 37 H 8.326609 9.165920 10.529934 11.148001 10.475230 38 H 10.060322 10.675457 12.061574 12.863411 12.365178 39 H 8.191136 8.269012 9.570598 10.685186 10.631326 40 H 5.930228 6.197187 7.547915 8.539855 8.353072 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693908 4.799849 5.516134 5.289568 47 H 4.007518 4.730844 5.656448 5.989887 5.435208 48 H 2.667808 3.178177 3.938528 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969840 4.927918 0.000000 35 H 2.796882 7.125156 4.719164 3.514308 0.000000 36 H 7.806049 8.863876 8.517258 5.284333 5.202042 37 H 9.093732 8.522281 9.255451 5.683273 6.805679 38 H 11.009833 9.281920 10.905765 7.064992 8.938922 39 H 9.467044 7.470020 9.522425 5.036769 8.088369 40 H 7.143070 6.522924 7.582644 2.782110 5.628250 41 H 3.371854 5.124215 4.131601 3.185920 4.516426 42 H 3.388285 7.770967 4.647660 6.937098 6.028659 43 H 2.134573 7.861047 3.941256 6.556686 4.534349 44 H 2.800194 5.165190 2.693356 3.631607 2.579423 45 H 4.099314 4.605136 3.798213 2.526676 3.094748 46 H 4.288233 7.320810 6.178267 2.622834 3.062951 47 H 4.441881 8.546473 6.759164 3.892470 2.514694 48 H 3.111373 7.776525 5.647433 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304483 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294613 4.960210 4.302440 0.000000 40 H 4.753935 4.298273 4.959765 2.479107 0.000000 41 H 8.256802 8.866051 10.171227 7.448371 5.535015 42 H 11.070794 12.231083 13.937433 11.670300 9.564908 43 H 9.656348 11.097753 13.092242 11.580602 9.260364 44 H 5.955217 7.009400 8.973273 8.261379 6.070369 45 H 4.829203 5.475330 7.278100 6.601161 4.538550 46 H 5.804308 6.860686 8.437848 6.352995 4.008960 47 H 5.388540 6.968591 8.867202 7.527325 5.132947 48 H 6.710728 8.105307 9.917952 8.070466 5.680420 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479085 6.126366 4.755357 4.377983 47 H 4.895800 6.910308 6.019846 4.914843 4.848755 48 H 3.518342 5.183178 4.621493 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866322792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2195. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3238 2611. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000002868 -0.000001188 2 9 -0.000000966 -0.000001327 -0.000000284 3 9 0.000000995 0.000002826 0.000000897 4 8 0.000000427 0.000000872 0.000000223 5 7 -0.000001918 0.000000642 0.000000892 6 7 -0.000002199 0.000001514 0.000001095 7 7 -0.000002785 0.000002118 0.000001616 8 7 0.000000517 -0.000000909 -0.000000591 9 7 0.000001250 0.000001257 0.000000119 10 6 -0.000002566 0.000002212 0.000001628 11 6 -0.000002550 0.000001095 0.000001201 12 6 -0.000001312 -0.000000208 0.000000272 13 6 -0.000000137 -0.000000034 0.000000029 14 6 0.000000496 -0.000001117 -0.000000586 15 6 0.000001822 -0.000000868 -0.000000849 16 6 0.000000534 -0.000001541 -0.000000671 17 6 0.000000135 -0.000002559 -0.000001071 18 6 0.000000480 -0.000001434 -0.000000827 19 6 0.000001259 0.000000760 0.000000131 20 6 0.000000638 -0.000000897 -0.000000496 21 6 0.000000219 -0.000001385 -0.000000592 22 6 0.000000337 -0.000000818 -0.000000441 23 6 0.000000921 0.000000256 -0.000000247 24 6 0.000001379 0.000000733 -0.000000107 25 6 0.000001228 0.000000173 -0.000000256 26 6 -0.000000031 0.000000361 0.000000176 27 6 0.000000515 0.000001443 0.000000444 28 6 0.000000523 0.000001795 0.000000569 29 6 0.000000051 0.000001122 0.000000453 30 6 -0.000000452 0.000000053 0.000000152 31 6 -0.000000532 -0.000000248 0.000000015 32 1 -0.000002762 0.000002915 0.000001948 33 1 -0.000002567 0.000000789 0.000000981 34 1 0.000000482 0.000000522 0.000000105 35 1 0.000000117 -0.000001727 -0.000000743 36 1 0.000000037 -0.000003218 -0.000001320 37 1 -0.000000248 -0.000002206 -0.000000835 38 1 0.000000078 -0.000001233 -0.000000512 39 1 0.000001815 0.000001561 0.000000152 40 1 0.000001511 0.000000573 -0.000000178 41 1 0.000000846 0.000001985 0.000000585 42 1 0.000000096 0.000001440 0.000000561 43 1 -0.000000818 -0.000000496 0.000000023 44 1 -0.000001840 -0.000000903 0.000000120 45 1 -0.000001465 -0.000000564 0.000000154 46 1 0.000002226 -0.000000208 -0.000000690 47 1 0.000002251 -0.000001622 -0.000001274 48 1 0.000001907 -0.000000626 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003218 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000042 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 94 DE= 4.27D-11 DEPred=-1.64D-12 R=-2.61D+01 Trust test=-2.61D+01 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00265 0.00319 0.00370 0.00582 Eigenvalues --- 0.00718 0.00937 0.01016 0.01379 0.01637 Eigenvalues --- 0.01773 0.01813 0.01932 0.02069 0.02102 Eigenvalues --- 0.02149 0.02154 0.02170 0.02198 0.02202 Eigenvalues --- 0.02209 0.02212 0.02223 0.02233 0.02248 Eigenvalues --- 0.02258 0.02264 0.02273 0.02305 0.02389 Eigenvalues --- 0.02494 0.02818 0.02862 0.03663 0.04533 Eigenvalues --- 0.04856 0.04955 0.05172 0.05474 0.05567 Eigenvalues --- 0.05663 0.05898 0.06743 0.07065 0.07411 Eigenvalues --- 0.07714 0.08513 0.08667 0.09415 0.12629 Eigenvalues --- 0.14314 0.15421 0.15557 0.15878 0.15975 Eigenvalues --- 0.15983 0.15986 0.15995 0.15999 0.16001 Eigenvalues --- 0.16010 0.16043 0.16223 0.17669 0.18081 Eigenvalues --- 0.19206 0.19870 0.20279 0.22008 0.22042 Eigenvalues --- 0.22431 0.22889 0.22973 0.23303 0.23875 Eigenvalues --- 0.24100 0.24653 0.24800 0.24851 0.24934 Eigenvalues --- 0.25107 0.25144 0.25905 0.26523 0.26747 Eigenvalues --- 0.27862 0.29319 0.30178 0.30607 0.31017 Eigenvalues --- 0.33327 0.33609 0.34283 0.34504 0.34609 Eigenvalues --- 0.34634 0.34718 0.34975 0.35381 0.35489 Eigenvalues --- 0.35492 0.35535 0.35554 0.35564 0.35594 Eigenvalues --- 0.35755 0.35996 0.36138 0.36430 0.37573 Eigenvalues --- 0.38302 0.39527 0.39765 0.41844 0.42544 Eigenvalues --- 0.43070 0.43773 0.45786 0.45942 0.46207 Eigenvalues --- 0.46699 0.46875 0.47093 0.47266 0.47597 Eigenvalues --- 0.48085 0.49491 0.50167 0.50700 0.52678 Eigenvalues --- 0.53019 0.53640 0.54087 0.56107 0.60064 Eigenvalues --- 0.64662 0.68068 1.29539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.54921457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34371411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86842 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 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-0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.102665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962934 7.948401 6.665681 2 9 0 -2.010540 10.803459 2.889435 3 9 0 2.351618 9.527655 -0.056449 4 8 0 1.107018 8.410768 4.443527 5 7 0 1.133722 11.171734 5.057061 6 7 0 2.183304 10.902772 5.859240 7 7 0 2.699707 12.558063 4.411438 8 7 0 -0.483226 7.355951 6.490842 9 7 0 3.712811 4.223643 12.038422 10 6 0 3.095099 11.758226 5.437199 11 6 0 1.460135 12.154709 4.198887 12 6 0 -0.086841 10.393322 5.138218 13 6 0 -0.044893 9.172990 4.183265 14 6 0 -1.330316 8.308385 4.366559 15 6 0 -1.303895 7.079791 3.447414 16 6 0 -1.463440 7.861290 5.799195 17 6 0 -2.194589 7.256496 8.036344 18 6 0 -0.876027 7.013206 7.769900 19 6 0 2.938058 4.697106 11.319792 20 6 0 0.107411 6.424088 8.696806 21 6 0 -0.143019 6.371308 10.074301 22 6 0 0.779580 5.802817 10.938210 23 6 0 1.975690 5.284823 10.427220 24 6 0 2.242299 5.339567 9.054866 25 6 0 1.310047 5.907151 8.199043 26 6 0 0.061698 9.664238 2.744579 27 6 0 1.175956 9.352375 1.966564 28 6 0 1.266841 9.841256 0.672433 29 6 0 0.287983 10.639828 0.103553 30 6 0 -0.828558 10.956963 0.870720 31 6 0 -0.919293 10.467328 2.162853 32 1 0 4.075955 11.811419 5.887880 33 1 0 0.771372 12.538906 3.458838 34 1 0 0.972248 7.973987 5.304249 35 1 0 -2.195421 8.928833 4.119146 36 1 0 -2.751062 7.052251 8.938994 37 1 0 -1.057088 6.791732 10.479522 38 1 0 0.584342 5.765099 12.003826 39 1 0 3.171194 4.936792 8.667198 40 1 0 1.505639 5.947001 7.133776 41 1 0 1.965968 8.735324 2.374580 42 1 0 0.401529 11.001091 -0.911395 43 1 0 -1.627586 11.577845 0.483128 44 1 0 -0.935401 11.038212 4.904188 45 1 0 -0.170951 10.053484 6.171980 46 1 0 -0.416154 6.479061 3.656012 47 1 0 -2.191926 6.465875 3.611684 48 1 0 -1.283423 7.386388 2.399232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828917 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660070 4.226031 4.800651 0.000000 5 N 5.455284 3.836745 5.507654 2.828440 0.000000 6 N 5.988524 5.139838 6.075743 3.061490 1.348130 7 N 7.641734 5.251815 5.409858 4.442719 2.188846 8 N 2.555487 5.214224 7.457859 2.798752 4.385254 9 N 9.343754 12.639410 13.276720 9.055640 10.181703 10 C 7.261108 5.785346 5.975649 4.018125 2.082181 11 C 6.583437 3.947927 5.079768 3.768506 1.345083 12 C 4.072185 2.987617 5.803449 2.416282 1.449926 13 C 4.022060 2.862900 4.883056 1.405567 2.479442 14 C 2.842708 2.978254 5.882708 2.440697 3.840188 15 C 3.723458 3.830978 5.624221 2.928522 5.027618 16 C 1.734032 4.174013 7.184706 2.957535 4.272593 17 C 1.716917 6.253438 9.556122 5.014108 5.939938 18 C 2.539502 6.282681 8.831301 4.117087 5.356486 19 C 8.188612 11.525931 12.373236 8.026644 9.186851 20 C 3.984472 7.575629 9.554479 4.799634 6.069695 21 C 4.696576 8.646033 10.900359 6.117810 7.060230 22 C 6.071609 9.877953 11.714446 7.006392 7.971110 23 C 6.755281 10.156947 11.315930 6.806667 8.012692 24 C 6.293541 9.271100 10.028364 5.655580 7.157203 25 C 4.977577 7.949344 9.074474 4.518099 6.133431 26 C 5.240947 2.369173 3.620518 2.355908 2.961309 27 C 6.417417 3.620924 2.346378 2.650796 3.586505 28 C 7.575811 4.072120 1.344007 4.036458 4.583978 29 C 7.802163 3.615401 2.349706 4.947211 5.053260 30 C 6.869394 2.344325 3.607781 4.795260 4.628404 31 C 5.549497 1.353413 4.062899 3.679245 3.617664 32 H 8.066835 6.859452 6.597270 4.739744 3.123490 33 H 6.730648 3.327917 4.891018 4.257205 2.134192 34 H 4.164109 4.768046 5.749228 0.974568 3.211348 35 H 2.834636 2.249576 6.202399 3.358529 4.122316 36 H 2.452738 7.156612 10.634047 6.077793 6.865209 37 H 4.417637 8.637850 11.406631 6.613461 7.306651 38 H 6.770950 10.732689 12.756580 8.026885 8.819925 39 H 7.120630 9.728859 9.891903 5.845402 7.487247 40 H 4.918624 7.345961 8.076887 3.669671 5.634616 41 H 6.582314 4.511638 2.585811 2.263553 3.718122 42 H 8.834625 4.505934 2.589361 5.990215 6.015621 43 H 7.292460 2.556686 4.508712 5.761354 5.358228 44 H 4.093981 2.295705 6.139559 3.359635 2.079055 45 H 3.531328 3.836880 6.740414 2.705415 2.048341 46 H 4.207511 4.672272 5.544083 2.582967 5.136753 47 H 3.481269 4.401043 6.593443 3.918878 5.940889 48 H 4.619437 3.527801 4.881487 3.307975 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482103 6.443366 0.000000 9 N 9.226725 11.342832 7.628481 0.000000 10 C 1.319579 1.359508 5.770147 10.036317 0.000000 11 C 2.201611 1.320761 5.661960 11.376936 2.088952 12 C 2.435769 3.602660 3.348483 10.005755 3.475211 13 C 3.281143 4.363899 2.969626 10.015981 4.256212 14 C 4.615676 5.856864 2.477351 10.048668 5.712439 15 C 5.708997 6.853440 3.164209 10.350380 6.722957 16 C 4.748996 6.427857 1.301753 8.885607 6.008113 17 C 6.099267 8.074694 2.308079 7.753206 7.416328 18 C 5.304607 7.403417 1.381215 6.859984 6.612605 19 C 8.300456 10.467894 6.487942 1.157946 9.191788 20 C 5.693832 7.918966 2.466475 5.385840 6.928516 21 C 6.611557 8.855791 3.731814 4.830908 7.810698 22 C 7.333206 9.587439 4.877087 3.508291 8.431467 23 C 7.243680 9.466460 5.082412 2.596087 8.249748 24 C 6.415977 8.595192 4.250706 3.508462 7.417140 25 C 5.585113 7.778929 2.869286 4.832008 6.711875 26 C 3.966899 4.255788 4.433916 11.371289 4.564702 27 C 4.309455 4.309949 5.216098 11.583689 4.638592 28 C 5.373052 4.838833 6.564554 12.912245 5.451633 29 C 6.065419 5.296594 7.223300 13.976336 6.130130 30 C 5.827485 5.248701 6.683735 13.808664 6.073701 31 C 4.845513 4.745994 5.348113 12.568487 5.338829 32 H 2.099663 2.152073 6.403194 9.774220 1.080750 33 H 3.229925 2.150881 6.134337 12.304671 3.150092 34 H 3.217523 4.979456 1.976962 8.180762 4.341040 35 H 5.108581 6.100740 3.321221 10.943535 6.142665 36 H 6.975627 8.973495 3.350934 7.706435 8.281689 37 H 6.981963 9.175278 4.069057 5.637125 8.205592 38 H 8.167516 10.404975 5.836395 3.487779 9.238077 39 H 6.667343 8.741714 4.893224 3.488135 7.547889 40 H 5.161719 7.248660 2.520732 5.647754 6.259001 41 H 4.109491 4.393233 4.984459 10.807246 4.448877 42 H 7.001848 6.003193 8.298370 14.986532 6.937811 43 H 6.624287 5.926036 7.431459 14.701325 6.846832 44 H 3.264474 3.970738 4.034970 10.906032 4.128856 45 H 2.522225 4.196797 2.734204 9.137056 3.756745 46 H 5.583961 6.872665 2.968113 9.612495 6.585674 47 H 6.624214 7.853817 3.464310 10.531070 7.700267 48 H 6.029495 6.830851 4.169234 11.308373 6.893016 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340060 1.550130 0.000000 14 C 4.754886 2.547282 1.559952 0.000000 15 C 5.827467 3.914017 2.551087 1.534592 0.000000 16 C 5.435230 2.956874 2.518742 1.506672 2.483359 17 C 7.216341 4.762501 4.810442 3.914174 4.677910 18 C 6.681680 4.355887 4.268419 3.669686 4.344122 19 C 10.416688 8.933574 8.936529 8.922320 9.254496 20 C 7.409531 5.334426 5.286937 4.936463 5.475203 21 C 8.398709 6.367470 6.524059 6.143309 6.764999 22 C 9.285911 7.447371 7.593885 7.342760 7.879312 23 C 9.287264 7.637038 7.628078 7.536791 7.918036 24 C 8.404670 6.804812 6.607486 6.599824 6.859110 25 C 7.419957 5.607645 5.350518 5.236924 5.548492 26 C 3.205166 2.506618 1.523976 2.531177 3.006357 27 C 3.594037 3.568979 2.537009 3.623712 3.675216 28 C 4.222003 4.698986 3.806990 4.768804 4.683470 29 C 4.521125 5.054612 4.348157 5.121302 5.137055 30 C 4.213005 4.367994 3.843130 4.414478 4.679504 31 C 3.557297 3.090509 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181545 6.619171 7.568815 33 H 1.081515 2.856637 3.538429 4.810235 5.840274 34 H 4.351815 2.646208 1.931007 2.508562 3.070546 35 H 4.876036 2.762127 2.165293 1.092967 2.159861 36 H 8.138665 5.718980 5.868376 4.950106 5.679129 37 H 8.633905 6.514781 6.807186 6.304221 7.042332 38 H 10.124782 8.307077 8.553995 8.274181 8.860364 39 H 8.659783 7.269265 6.956597 7.080023 7.201737 40 H 6.866679 5.127185 4.638607 4.612621 4.771370 41 H 3.908473 3.821083 2.739791 3.875015 3.818870 42 H 5.344760 6.099647 5.431096 6.173067 6.106085 43 H 4.865558 5.044487 4.688204 5.085152 5.396689 44 H 2.735435 1.091195 2.189015 2.810152 4.234038 45 H 3.311901 1.091435 2.178565 2.765689 4.189233 46 H 6.002346 4.198431 2.770033 2.164948 1.092005 47 H 6.785661 4.710258 3.502132 2.169575 1.092006 48 H 5.788157 4.239753 2.812237 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608749 5.702043 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774157 2.455042 2.421090 23 C 6.315411 5.195672 4.263912 1.438140 2.789753 24 C 5.539943 4.939430 3.765124 2.454939 2.421185 25 C 4.155738 3.758946 2.487256 3.722056 1.400473 26 C 3.861003 6.236251 5.758571 10.318920 6.777142 27 C 4.886594 7.252276 6.584911 10.595253 7.417061 28 C 6.136644 8.537545 7.934973 11.942425 8.798402 29 C 6.574807 8.974367 8.560384 12.966991 9.573351 30 C 5.854582 8.179588 7.946959 12.749757 9.092338 31 C 4.506719 6.814229 6.585728 11.490176 7.752061 32 H 6.804137 8.042570 7.147515 9.022966 7.256909 33 H 5.687860 7.593046 7.199483 11.312955 8.078871 34 H 2.488021 4.243583 3.227795 7.126648 3.828782 35 H 2.120851 4.259243 4.328791 9.803541 5.703661 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818147 2.734782 2.724681 4.588540 2.160855 38 H 6.861842 5.068297 4.649363 2.673666 3.405600 39 H 6.185301 5.879679 4.636446 2.673585 3.405832 40 H 3.776379 4.027542 2.685848 4.597476 2.150748 41 H 4.924709 7.180023 6.336568 9.862503 6.983307 42 H 7.639926 10.041108 9.638478 13.992002 10.646736 43 H 6.488474 8.720471 8.631212 13.624351 9.850682 44 H 3.342559 5.069254 4.941306 9.816990 6.063130 45 H 2.572005 3.923532 3.506247 8.053365 4.429982 46 H 2.756918 4.791090 4.173831 8.553340 5.068209 47 H 2.695010 4.494742 4.395671 9.426569 5.580964 48 H 3.437686 5.711754 5.399010 10.228858 6.520727 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038041 9.086336 9.047962 7.954716 6.739826 27 C 8.738526 9.656443 9.421637 8.214848 7.122594 28 C 10.120443 11.042309 10.789784 9.564617 8.492875 29 C 10.854576 11.875526 11.751704 10.584806 9.432911 30 C 10.305537 11.423908 11.461400 10.390647 9.153063 31 C 8.942649 10.082198 10.175414 9.153657 7.886746 32 H 8.057336 8.513237 8.222723 7.434847 6.917521 33 H 9.090639 10.065583 10.130669 9.236322 8.169449 34 H 5.154202 6.040912 5.872252 4.756083 3.572920 35 H 6.798320 8.069835 8.394568 7.545695 6.169638 36 H 2.924807 4.245395 5.261255 5.280186 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325989 9.129231 8.760768 7.498916 6.507931 42 H 11.933856 12.945196 12.795229 11.608946 10.477295 43 H 11.013744 12.184175 12.307343 11.285690 10.016078 44 H 7.009845 8.170675 8.489984 7.733076 6.498146 45 H 5.365380 6.456672 6.742052 6.029578 4.847104 46 H 6.425001 7.410633 7.279861 6.124821 4.893463 47 H 6.780293 7.933944 8.075608 7.110495 5.798263 48 H 7.825445 8.926243 8.915548 7.804976 6.523193 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532177 5.462015 6.242880 7.012831 7.067973 33 H 3.045903 3.541829 3.909841 3.885627 3.429385 34 H 3.199680 3.616847 5.002719 5.884060 5.638903 35 H 2.743145 4.022335 4.969870 5.021931 4.066190 36 H 7.287308 8.326272 9.605110 10.008572 9.167325 37 H 8.326602 9.165905 10.529921 11.147995 10.475231 38 H 10.060323 10.675448 12.061565 12.863410 12.365185 39 H 8.191161 8.269029 9.570611 10.685201 10.631347 40 H 5.930250 6.197204 7.547928 8.539868 8.353088 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991178 4.918366 4.970057 4.035701 45 H 3.457270 4.471156 5.688348 6.113937 5.417756 46 H 3.347298 3.693911 4.799852 5.516136 5.289569 47 H 4.007520 4.730849 5.656454 5.989893 5.435212 48 H 2.667811 3.178183 3.938535 4.280692 3.910532 31 32 33 34 35 31 C 0.000000 32 H 6.374551 0.000000 33 H 2.971424 4.165303 0.000000 34 H 4.434303 4.969859 4.927918 0.000000 35 H 2.796883 7.125158 4.719163 3.514303 0.000000 36 H 7.806037 8.863810 8.517220 5.284317 5.202041 37 H 9.093733 8.522239 9.255446 5.683255 6.805688 38 H 11.009842 9.281926 10.905791 7.064984 8.938931 39 H 9.467070 7.470186 9.522515 5.036799 8.088370 40 H 7.143090 6.523049 7.582713 2.782149 5.628247 41 H 3.371854 5.124225 4.131575 3.185917 4.516428 42 H 3.388285 7.770983 4.647644 6.937096 6.028660 43 H 2.134573 7.861061 3.941254 6.556686 4.534350 44 H 2.800193 5.165190 2.693361 3.631618 2.579423 45 H 4.099314 4.605134 3.798215 2.526691 3.094745 46 H 4.288234 7.320814 6.178254 2.622813 3.062951 47 H 4.441885 8.546475 6.759158 3.892451 2.514695 48 H 3.111376 7.776535 5.647424 3.724573 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304484 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298273 4.959765 2.479108 0.000000 41 H 8.256793 8.866030 10.171210 7.448385 5.535033 42 H 11.070787 12.231077 13.937431 11.670313 9.564918 43 H 9.656338 11.097758 13.092255 11.580625 9.260380 44 H 5.955180 7.009405 8.973306 8.261458 6.070434 45 H 4.829155 5.475325 7.278128 6.601256 4.538635 46 H 5.804329 6.860674 8.437816 6.352924 4.008893 47 H 5.388571 6.968589 8.867176 7.527242 5.132870 48 H 6.710745 8.105303 9.917931 8.070411 5.680371 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485549 5.967391 4.507337 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522399 6.479087 6.126366 4.755357 4.377981 47 H 4.895805 6.910314 6.019849 4.914844 4.848751 48 H 3.518349 5.183183 4.621495 4.442043 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358670 0.0722450 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8861415264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000048 0.000022 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 61. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2350 1317. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 -0.000002958 -0.000001220 2 9 -0.000000963 -0.000001343 -0.000000256 3 9 0.000001049 0.000002791 0.000000824 4 8 0.000000466 0.000000657 0.000000315 5 7 -0.000001778 0.000000935 0.000000751 6 7 -0.000001874 0.000001097 0.000001279 7 7 -0.000002989 0.000002183 0.000001583 8 7 0.000000757 -0.000000894 -0.000000316 9 7 0.000001421 0.000001247 0.000000291 10 6 -0.000002787 0.000002190 0.000001587 11 6 -0.000002459 0.000001310 0.000001054 12 6 -0.000001558 -0.000000333 0.000000335 13 6 -0.000000037 0.000000012 0.000000032 14 6 0.000000553 -0.000001026 -0.000000673 15 6 0.000001791 -0.000000848 -0.000000839 16 6 0.000000245 -0.000001474 -0.000000841 17 6 0.000000222 -0.000002631 -0.000001121 18 6 0.000000430 -0.000001510 -0.000000650 19 6 0.000000872 0.000000914 -0.000000246 20 6 0.000000543 -0.000000852 -0.000000552 21 6 0.000000166 -0.000001378 -0.000000672 22 6 0.000000421 -0.000000871 -0.000000380 23 6 0.000001059 0.000000191 -0.000000056 24 6 0.000001413 0.000000745 -0.000000085 25 6 0.000001194 0.000000187 -0.000000272 26 6 -0.000000045 0.000000448 0.000000105 27 6 0.000000436 0.000001423 0.000000443 28 6 0.000000483 0.000001769 0.000000658 29 6 0.000000004 0.000001179 0.000000446 30 6 -0.000000413 0.000000103 0.000000123 31 6 -0.000000434 -0.000000384 0.000000037 32 1 -0.000002797 0.000002870 0.000001922 33 1 -0.000002514 0.000000778 0.000001067 34 1 0.000000496 0.000000659 -0.000000002 35 1 0.000000107 -0.000001759 -0.000000745 36 1 0.000000070 -0.000003248 -0.000001324 37 1 -0.000000249 -0.000002226 -0.000000826 38 1 0.000000048 -0.000001232 -0.000000528 39 1 0.000001852 0.000001588 0.000000127 40 1 0.000001526 0.000000575 -0.000000164 41 1 0.000000813 0.000001967 0.000000574 42 1 0.000000107 0.000001449 0.000000556 43 1 -0.000000819 -0.000000464 0.000000036 44 1 -0.000001820 -0.000000901 0.000000199 45 1 -0.000001449 -0.000000521 0.000000167 46 1 0.000002230 -0.000000211 -0.000000691 47 1 0.000002263 -0.000001588 -0.000001276 48 1 0.000001915 -0.000000617 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003248 RMS 0.000001230 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 0.000000074 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 95 DE= -3.96D-11 DEPred=-2.10D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00259 0.00330 0.00422 0.00548 Eigenvalues --- 0.00716 0.00967 0.01058 0.01432 0.01636 Eigenvalues --- 0.01757 0.01812 0.01934 0.02072 0.02102 Eigenvalues --- 0.02149 0.02152 0.02170 0.02200 0.02202 Eigenvalues --- 0.02209 0.02212 0.02220 0.02233 0.02249 Eigenvalues --- 0.02259 0.02264 0.02277 0.02310 0.02390 Eigenvalues --- 0.02495 0.02778 0.02846 0.03659 0.04511 Eigenvalues --- 0.04858 0.05001 0.05147 0.05460 0.05572 Eigenvalues --- 0.05665 0.05922 0.06736 0.07038 0.07584 Eigenvalues --- 0.07714 0.08506 0.08677 0.09410 0.12603 Eigenvalues --- 0.14433 0.15298 0.15548 0.15874 0.15968 Eigenvalues --- 0.15981 0.15987 0.15994 0.15999 0.16001 Eigenvalues --- 0.16010 0.16038 0.16219 0.17610 0.18096 Eigenvalues --- 0.19202 0.19877 0.20415 0.21861 0.22029 Eigenvalues --- 0.22453 0.22896 0.22972 0.23346 0.23873 Eigenvalues --- 0.24111 0.24640 0.24805 0.24840 0.24929 Eigenvalues --- 0.25102 0.25113 0.25910 0.26483 0.26892 Eigenvalues --- 0.27729 0.29333 0.30222 0.30669 0.31043 Eigenvalues --- 0.33329 0.33801 0.34318 0.34484 0.34630 Eigenvalues --- 0.34638 0.34716 0.34975 0.35380 0.35486 Eigenvalues --- 0.35494 0.35541 0.35555 0.35563 0.35602 Eigenvalues --- 0.35754 0.35990 0.36185 0.36465 0.37788 Eigenvalues --- 0.37875 0.39550 0.39767 0.41850 0.42533 Eigenvalues --- 0.42928 0.43724 0.45771 0.45933 0.46210 Eigenvalues --- 0.46781 0.46872 0.47097 0.47193 0.47618 Eigenvalues --- 0.48086 0.49479 0.50173 0.51341 0.52626 Eigenvalues --- 0.53099 0.53629 0.54052 0.56117 0.60046 Eigenvalues --- 0.64657 0.67852 1.29444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-9.99440371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73103909D-03 Quartic linear search produced a step of -0.18281. Iteration 1 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86842 -0.00000 -0.00000 -0.00000 -0.00000 1.86842 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 -0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 -0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 -0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 -0.00000 -0.00000 -0.00000 1.93817 A28 1.92730 0.00000 0.00000 -0.00000 0.00000 1.92730 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88704 A30 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90977 0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 -0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 0.00000 -0.00000 0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 -0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 -0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 -0.00000 -0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 -0.00000 -0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 -0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 -0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 -0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 -0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 -0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 -0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 -0.00000 -0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 0.00000 -0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 -0.00000 -0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 0.00000 -0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 -0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 -0.00000 -0.00000 -0.00000 -3.11270 D5 1.23922 0.00000 -0.00000 0.00001 0.00000 1.23922 D6 -0.88042 -0.00000 -0.00000 0.00001 0.00000 -0.88042 D7 -2.97870 0.00000 -0.00000 0.00001 0.00000 -2.97870 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 -0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 -0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D12 -3.07936 0.00000 -0.00000 -0.00000 -0.00000 -3.07936 D13 0.07107 0.00000 -0.00000 -0.00000 -0.00000 0.07107 D14 -1.57114 0.00000 0.00000 0.00000 0.00000 -1.57114 D15 2.57387 0.00000 0.00000 0.00000 0.00000 2.57387 D16 0.52130 0.00000 0.00000 0.00000 0.00000 0.52130 D17 1.49398 0.00000 0.00000 0.00000 0.00000 1.49399 D18 -0.64419 0.00000 0.00000 0.00000 0.00000 -0.64419 D19 -2.69676 0.00000 0.00000 0.00000 0.00000 -2.69676 D20 -0.00317 -0.00000 -0.00000 -0.00000 -0.00000 -0.00317 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 0.00000 0.00000 0.00498 D25 3.13729 0.00000 -0.00000 0.00000 0.00000 3.13729 D26 -0.00672 -0.00000 -0.00000 0.00000 0.00000 -0.00672 D27 -3.12764 -0.00000 0.00000 -0.00000 -0.00000 -3.12764 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D30 0.94912 0.00000 0.00000 0.00000 0.00001 0.94912 D31 3.07601 0.00000 0.00000 0.00000 0.00000 3.07602 D32 -1.09154 -0.00000 0.00000 0.00000 0.00000 -1.09153 D33 3.06956 0.00000 0.00000 0.00001 0.00001 3.06957 D34 -1.08672 0.00000 0.00000 0.00000 0.00000 -1.08672 D35 1.02891 -0.00000 0.00000 0.00000 0.00001 1.02892 D36 -1.10849 0.00000 0.00000 0.00001 0.00001 -1.10848 D37 1.01841 0.00000 0.00000 0.00000 0.00001 1.01842 D38 3.13405 0.00000 0.00000 0.00000 0.00001 3.13405 D39 -1.01037 0.00000 -0.00000 0.00001 0.00001 -1.01036 D40 1.11268 0.00000 0.00000 0.00001 0.00001 1.11269 D41 -3.10571 0.00000 0.00000 0.00001 0.00001 -3.10570 D42 -3.12585 0.00000 -0.00000 0.00001 0.00001 -3.12584 D43 -1.00279 0.00000 -0.00000 0.00001 0.00001 -1.00278 D44 1.06200 0.00000 -0.00000 0.00001 0.00001 1.06201 D45 1.05290 0.00000 -0.00000 0.00001 0.00001 1.05291 D46 -3.10723 0.00000 -0.00000 0.00001 0.00001 -3.10723 D47 -1.04244 0.00000 0.00000 0.00001 0.00001 -1.04243 D48 -0.02056 0.00000 0.00000 0.00000 0.00000 -0.02055 D49 -3.13069 0.00000 -0.00000 0.00000 0.00000 -3.13069 D50 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 D51 -1.06175 -0.00000 0.00000 0.00000 0.00000 -1.06174 D52 -2.12277 0.00000 0.00000 0.00001 0.00001 -2.12276 D53 1.05028 0.00000 0.00000 0.00000 0.00000 1.05029 D54 1.01289 0.00000 0.00000 0.00000 0.00000 1.01289 D55 3.10670 0.00000 0.00000 0.00000 0.00000 3.10671 D56 -1.08309 0.00000 0.00000 0.00000 0.00000 -1.08309 D57 -1.11980 -0.00000 -0.00000 0.00000 0.00000 -1.11980 D58 0.97402 -0.00000 -0.00000 0.00000 0.00000 0.97402 D59 3.06741 -0.00000 -0.00000 0.00000 0.00000 3.06741 D60 3.09466 0.00000 0.00000 0.00000 0.00000 3.09466 D61 -1.09471 0.00000 0.00000 0.00000 0.00000 -1.09471 D62 0.99868 0.00000 0.00000 0.00000 0.00000 0.99869 D63 2.35084 0.00000 0.00001 -0.00002 -0.00001 2.35082 D64 -0.81316 0.00000 0.00001 -0.00002 -0.00001 -0.81316 D65 -1.79317 0.00000 0.00001 -0.00002 -0.00001 -1.79318 D66 1.32602 0.00000 0.00001 -0.00002 -0.00001 1.32601 D67 0.28783 0.00000 0.00001 -0.00002 -0.00001 0.28782 D68 -2.87616 0.00000 0.00001 -0.00002 -0.00001 -2.87617 D69 -0.01256 -0.00000 -0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14018 -0.00000 -0.00000 -0.00000 -0.00000 -3.14018 D71 3.10510 0.00000 0.00000 0.00000 0.00000 3.10511 D72 -0.02251 -0.00000 -0.00000 -0.00000 -0.00000 -0.02252 D73 2.86188 0.00000 -0.00000 0.00002 0.00002 2.86190 D74 -0.28085 0.00000 -0.00000 0.00002 0.00002 -0.28082 D75 -0.29435 0.00000 -0.00000 0.00003 0.00003 -0.29432 D76 2.84611 0.00000 0.00000 0.00003 0.00003 2.84614 D77 3.12918 0.00000 0.00000 0.00000 0.00000 3.12918 D78 -0.03065 0.00000 0.00000 0.00000 0.00000 -0.03065 D79 -0.01128 0.00000 0.00000 0.00000 0.00000 -0.01128 D80 3.11207 -0.00000 -0.00000 0.00000 0.00000 3.11207 D81 -3.13261 -0.00000 -0.00000 -0.00000 -0.00000 -3.13261 D82 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D83 0.00787 -0.00000 -0.00000 -0.00000 -0.00000 0.00787 D84 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13934 -0.00000 -0.00000 0.00000 0.00000 3.13934 D87 -3.11661 0.00000 0.00000 -0.00000 -0.00000 -3.11661 D88 0.01579 0.00000 0.00000 -0.00000 -0.00000 0.01579 D89 3.13865 -0.00000 -0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 -0.00000 -0.00000 -0.00000 -0.00000 0.00620 D92 -3.13156 0.00000 0.00000 -0.00000 -0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 -0.00000 -0.00000 -0.00000 -0.00000 -3.13383 D99 3.13783 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00420 -0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 0.00000 -0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 -0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D116 3.13980 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000014 0.000004 NO Predicted change in Energy=-2.512438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962931 7.948414 6.665682 2 9 0 -2.010536 10.803466 2.889446 3 9 0 2.351604 9.527651 -0.056460 4 8 0 1.107021 8.410764 4.443523 5 7 0 1.133728 11.171730 5.057058 6 7 0 2.183317 10.902765 5.859227 7 7 0 2.699706 12.558065 4.411430 8 7 0 -0.483228 7.355944 6.490841 9 7 0 3.712807 4.223652 12.038430 10 6 0 3.095107 11.758222 5.437183 11 6 0 1.460133 12.154711 4.198887 12 6 0 -0.086834 10.393317 5.138221 13 6 0 -0.044890 9.172988 4.183265 14 6 0 -1.330313 8.308382 4.366558 15 6 0 -1.303887 7.079786 3.447415 16 6 0 -1.463439 7.861289 5.799194 17 6 0 -2.194589 7.256506 8.036346 18 6 0 -0.876029 7.013205 7.769900 19 6 0 2.938053 4.697111 11.319798 20 6 0 0.107407 6.424086 8.696807 21 6 0 -0.143034 6.371289 10.074299 22 6 0 0.779565 5.802800 10.938210 23 6 0 1.975685 5.284825 10.427225 24 6 0 2.242304 5.339586 9.054873 25 6 0 1.310053 5.907168 8.199049 26 6 0 0.061698 9.664238 2.744580 27 6 0 1.175951 9.352372 1.966559 28 6 0 1.266833 9.841256 0.672428 29 6 0 0.287975 10.639834 0.103555 30 6 0 -0.828561 10.956971 0.870726 31 6 0 -0.919293 10.467333 2.162859 32 1 0 4.075967 11.811413 5.887856 33 1 0 0.771364 12.538911 3.458845 34 1 0 0.972251 7.973980 5.304243 35 1 0 -2.195419 8.928827 4.119141 36 1 0 -2.751062 7.052268 8.938997 37 1 0 -1.057110 6.791697 10.479518 38 1 0 0.584318 5.765067 12.003824 39 1 0 3.171208 4.936827 8.667208 40 1 0 1.505653 5.947031 7.133784 41 1 0 1.965962 8.735317 2.374570 42 1 0 0.401519 11.001099 -0.911393 43 1 0 -1.627588 11.577858 0.483140 44 1 0 -0.935396 11.038207 4.904199 45 1 0 -0.170937 10.053475 6.171983 46 1 0 -0.416147 6.479056 3.656019 47 1 0 -2.191919 6.465870 3.611682 48 1 0 -1.283408 7.386380 2.399233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828906 0.000000 3 F 8.713522 5.416118 0.000000 4 O 4.660071 4.226031 4.800653 0.000000 5 N 5.455278 3.836738 5.507657 2.828441 0.000000 6 N 5.988524 5.139831 6.075739 3.061487 1.348130 7 N 7.641727 5.251803 5.409863 4.442723 2.188846 8 N 2.555487 5.214223 7.457864 2.798758 4.385260 9 N 9.343754 12.639404 13.276733 9.055642 10.181699 10 C 7.261106 5.785336 5.975646 4.018124 2.082180 11 C 6.583426 3.947916 5.079777 3.768511 1.345083 12 C 4.072177 2.987614 5.803453 2.416281 1.449926 13 C 4.022056 2.862899 4.883056 1.405567 2.479441 14 C 2.842708 2.978256 5.882705 2.440696 3.840189 15 C 3.723465 3.830989 5.624215 2.928516 5.027616 16 C 1.734032 4.174009 7.184706 2.957538 4.272595 17 C 1.716917 6.253429 9.556122 5.014111 5.939935 18 C 2.539502 6.282676 8.831306 4.117091 5.356488 19 C 8.188612 11.525924 12.373248 8.026647 9.186849 20 C 3.984472 7.575625 9.554487 4.799640 6.069698 21 C 4.696574 8.646032 10.900372 6.117821 7.060246 22 C 6.071608 9.877951 11.714460 7.006402 7.971123 23 C 6.755282 10.156942 11.315941 6.806670 8.012693 24 C 6.293543 9.271091 10.028371 5.655577 7.157190 25 C 4.977579 7.949335 9.074478 4.518096 6.133418 26 C 5.240942 2.369173 3.620518 2.355909 2.961307 27 C 6.417414 3.620924 2.346378 2.650797 3.586507 28 C 7.575807 4.072120 1.344007 4.036459 4.583978 29 C 7.802157 3.615401 2.349706 4.947212 5.053257 30 C 6.869386 2.344325 3.607781 4.795261 4.628399 31 C 5.549489 1.353413 4.062899 3.679246 3.617659 32 H 8.066836 6.859441 6.597263 4.739742 3.123489 33 H 6.730634 3.327906 4.891034 4.257213 2.134192 34 H 4.164111 4.768044 5.749230 0.974567 3.211352 35 H 2.834635 2.249578 6.202391 3.358529 4.122320 36 H 2.452738 7.156600 10.634048 6.077796 6.865203 37 H 4.417634 8.637853 11.406648 6.613477 7.306678 38 H 6.770948 10.732690 12.756598 8.026898 8.819945 39 H 7.120633 9.728847 9.891906 5.845393 7.487225 40 H 4.918627 7.345948 8.076885 3.669658 5.634590 41 H 6.582313 4.511638 2.585811 2.263555 3.718126 42 H 8.834618 4.505934 2.589361 5.990216 6.015617 43 H 7.292451 2.556686 4.508712 5.761354 5.358221 44 H 4.093964 2.295705 6.139567 3.359635 2.079055 45 H 3.531324 3.836881 6.740415 2.705411 2.048341 46 H 4.207516 4.672284 5.544085 2.582963 5.136752 47 H 3.481280 4.401052 6.593434 3.918874 5.940889 48 H 4.619445 3.527817 4.881473 3.307965 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482113 6.443375 0.000000 9 N 9.226725 11.342837 7.628481 0.000000 10 C 1.319579 1.359508 5.770158 10.036322 0.000000 11 C 2.201611 1.320761 5.661967 11.376936 2.088952 12 C 2.435769 3.602661 3.348484 10.005745 3.475211 13 C 3.281141 4.363899 2.969629 10.015979 4.256210 14 C 4.615677 5.856865 2.477351 10.048667 5.712440 15 C 5.708992 6.853438 3.164204 10.350375 6.722952 16 C 4.749001 6.427859 1.301754 8.885606 6.008118 17 C 6.099271 8.074693 2.308079 7.753206 7.416332 18 C 5.304616 7.403423 1.381215 6.859984 6.612615 19 C 8.300458 10.467901 6.487941 1.157946 9.191795 20 C 5.693841 7.918975 2.466474 5.385840 6.928528 21 C 6.611582 8.855815 3.731816 4.830907 7.810726 22 C 7.333228 9.587461 4.877089 3.508291 8.431494 23 C 7.243685 9.466468 5.082412 2.596087 8.249757 24 C 6.415964 8.595186 4.250704 3.508462 7.417131 25 C 5.585101 7.778922 2.869283 4.832008 6.711867 26 C 3.966893 4.255785 4.433919 11.371290 4.564696 27 C 4.309450 4.309952 5.216102 11.583696 4.638588 28 C 5.373046 4.838833 6.564557 12.912253 5.451627 29 C 6.065411 5.296588 7.223303 13.976341 6.130120 30 C 5.827477 5.248690 6.683737 13.808665 6.073689 31 C 4.845505 4.745985 5.348114 12.568485 5.338819 32 H 2.099663 2.152073 6.403206 9.774230 1.080750 33 H 3.229926 2.150880 6.134342 12.304670 3.150092 34 H 3.217525 4.979463 1.976968 8.180764 4.341045 35 H 5.108587 6.100742 3.321222 10.943535 6.142668 36 H 6.975630 8.973491 3.350934 7.706437 8.281690 37 H 6.982002 9.175313 4.069062 5.637124 8.205634 38 H 8.167547 10.405006 5.836397 3.487779 9.238113 39 H 6.667316 8.741695 4.893220 3.488135 7.547866 40 H 5.161688 7.248638 2.520726 5.647754 6.258974 41 H 4.109489 4.393242 4.984464 10.807256 4.448878 42 H 7.001840 6.003186 8.298373 14.986539 6.937800 43 H 6.624278 5.926022 7.431459 14.701323 6.846818 44 H 3.264475 3.970738 4.034965 10.906017 4.128856 45 H 2.522225 4.196797 2.734204 9.137041 3.756745 46 H 5.583953 6.872666 2.968105 9.612488 6.585669 47 H 6.624211 7.853816 3.464305 10.531069 7.700265 48 H 6.029486 6.830846 4.169229 11.308367 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340061 1.550130 0.000000 14 C 4.754886 2.547284 1.559952 0.000000 15 C 5.827467 3.914017 2.551086 1.534591 0.000000 16 C 5.435230 2.956872 2.518742 1.506672 2.483359 17 C 7.216335 4.762493 4.810441 3.914174 4.677913 18 C 6.681682 4.355884 4.268419 3.669686 4.344119 19 C 10.416689 8.933566 8.936528 8.922319 9.254491 20 C 7.409535 5.334422 5.286938 4.936463 5.475200 21 C 8.398725 6.367475 6.524066 6.143311 6.764994 22 C 9.285926 7.447373 7.593891 7.342761 7.879307 23 C 9.287267 7.637031 7.628078 7.536790 7.918031 24 C 8.404661 6.804796 6.607480 6.599821 6.859107 25 C 7.419947 5.607629 5.350511 5.236921 5.548490 26 C 3.205165 2.506618 1.523976 2.531176 3.006359 27 C 3.594043 3.568982 2.537009 3.623709 3.675211 28 C 4.222008 4.698988 3.806990 4.768801 4.683467 29 C 4.521123 5.054613 4.348157 5.121301 5.137058 30 C 4.212998 4.367994 3.843130 4.414478 4.679511 31 C 3.557291 3.090508 2.553811 3.112282 3.643278 32 H 3.132580 4.461150 5.181542 6.619171 7.568809 33 H 1.081515 2.856638 3.538431 4.810236 5.840278 34 H 4.351821 2.646207 1.931006 2.508560 3.070536 35 H 4.876038 2.762134 2.165294 1.092967 2.159861 36 H 8.138657 5.718970 5.868373 4.950106 5.679133 37 H 8.633931 6.514796 6.807198 6.304225 7.042327 38 H 10.124804 8.307085 8.554004 8.274183 8.860358 39 H 8.659765 7.269242 6.956586 7.080018 7.201735 40 H 6.866657 5.127158 4.638593 4.612615 4.771369 41 H 3.908484 3.821086 2.739792 3.875012 3.818859 42 H 5.344758 6.099648 5.431097 6.173065 6.106088 43 H 4.865548 5.044486 4.688204 5.085153 5.396699 44 H 2.735435 1.091195 2.189015 2.810153 4.234041 45 H 3.311901 1.091435 2.178565 2.765694 4.189233 46 H 6.002349 4.198430 2.770034 2.164948 1.092005 47 H 6.785661 4.710259 3.502131 2.169574 1.092006 48 H 5.788156 4.239754 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608750 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315410 5.195672 4.263912 1.438140 2.789754 24 C 5.539942 4.939433 3.765124 2.454939 2.421185 25 C 4.155737 3.758949 2.487256 3.722055 1.400473 26 C 3.861002 6.236248 5.758572 10.318921 6.777144 27 C 4.886594 7.252276 6.584914 10.595260 7.417067 28 C 6.136643 8.537544 7.934976 11.942432 8.798408 29 C 6.574806 8.974364 8.560385 12.966996 9.573354 30 C 5.854580 8.179583 7.946958 12.749758 9.092338 31 C 4.506717 6.814223 6.585726 11.490174 7.752060 32 H 6.804142 8.042577 7.147527 9.022978 7.256925 33 H 5.687858 7.593036 7.199481 11.312955 8.078872 34 H 2.488023 4.243587 3.227800 7.126651 3.828788 35 H 2.120851 4.259243 4.328792 9.803541 5.703662 36 H 3.488674 1.079887 2.209992 6.601592 2.936684 37 H 4.818149 2.734775 2.724681 4.588539 2.160856 38 H 6.861843 5.068294 4.649363 2.673666 3.405601 39 H 6.185300 5.879683 4.636446 2.673585 3.405832 40 H 3.776377 4.027547 2.685848 4.597476 2.150748 41 H 4.924710 7.180025 6.336574 9.862513 6.983315 42 H 7.639925 10.041104 9.638479 13.992008 10.646739 43 H 6.488471 8.720464 8.631209 13.624350 9.850680 44 H 3.342551 5.069238 4.941296 9.816976 6.063120 45 H 2.572006 3.923526 3.506243 8.053351 4.429975 46 H 2.756917 4.791090 4.173826 8.553332 5.068202 47 H 2.695011 4.494748 4.395671 9.426567 5.580963 48 H 3.437687 5.711756 5.399008 10.228851 6.520722 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038048 9.086342 9.047964 7.954713 6.739822 27 C 8.738537 9.656454 9.421644 8.214850 7.122594 28 C 10.120454 11.042320 10.789791 9.564620 8.492876 29 C 10.854584 11.875534 11.751708 10.584806 9.432910 30 C 10.305541 11.423912 11.461401 10.390644 9.153059 31 C 8.942653 10.082201 10.175413 9.153652 7.886741 32 H 8.057370 8.513270 8.222737 7.434841 6.917514 33 H 9.090651 10.065593 10.130670 9.236313 8.169440 34 H 5.154214 6.040922 5.872255 4.756080 3.572916 35 H 6.798323 8.069837 8.394568 7.545693 6.169636 36 H 2.924800 4.245392 5.261256 5.280191 4.283858 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409885 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326002 9.129245 8.760778 7.498919 6.507933 42 H 11.933864 12.945204 12.795235 11.608948 10.477295 43 H 11.013746 12.184177 12.307342 11.285686 10.016073 44 H 7.009843 8.170671 8.489971 7.733056 6.498126 45 H 5.365385 6.456672 6.742040 6.029556 4.847081 46 H 6.424992 7.410624 7.279854 6.124816 4.893459 47 H 6.780288 7.933939 8.075606 7.110498 5.798266 48 H 7.825440 8.926238 8.915542 7.804970 6.523188 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532169 5.462009 6.242871 7.012818 7.067960 33 H 3.045906 3.541841 3.909853 3.885632 3.429381 34 H 3.199680 3.616848 5.002720 5.884060 5.638903 35 H 2.743142 4.022329 4.969863 5.021924 4.066186 36 H 7.287305 8.326272 9.605108 10.008567 9.167317 37 H 8.326614 9.165920 10.529935 11.148006 10.475239 38 H 10.060332 10.675462 12.061579 12.863421 12.365192 39 H 8.191154 8.269026 9.570610 10.685199 10.631341 40 H 5.930240 6.197198 7.547923 8.539863 8.353080 41 H 2.150819 1.082289 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746988 3.991184 4.918373 4.970063 4.035705 45 H 3.457270 4.471156 5.688349 6.113938 5.417757 46 H 3.347304 3.693914 4.799857 5.516146 5.289581 47 H 4.007520 4.730842 5.656448 5.989892 5.435215 48 H 2.667810 3.178172 3.938527 4.280694 3.910542 31 32 33 34 35 31 C 0.000000 32 H 6.374540 0.000000 33 H 2.971420 4.165303 0.000000 34 H 4.434302 4.969864 4.927925 0.000000 35 H 2.796880 7.125162 4.719163 3.514303 0.000000 36 H 7.806030 8.863817 8.517207 5.284321 5.202040 37 H 9.093741 8.522288 9.255466 5.683272 6.805694 38 H 11.009848 9.281970 10.905807 7.064997 8.938935 39 H 9.467061 7.470162 9.522499 5.036790 8.088366 40 H 7.143080 6.523022 7.582694 2.782133 5.628243 41 H 3.371854 5.124223 4.131591 3.185918 4.516422 42 H 3.388285 7.770969 4.647648 6.937096 6.028654 43 H 2.134573 7.861046 3.941246 6.556686 4.534347 44 H 2.800197 5.165190 2.693361 3.631616 2.579430 45 H 4.099315 4.605134 3.798215 2.526687 3.094757 46 H 4.288245 7.320806 6.178261 2.622801 3.062951 47 H 4.441888 8.546472 6.759159 3.892445 2.514693 48 H 3.111386 7.776523 5.647428 3.724561 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304469 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294620 4.960210 4.302440 0.000000 40 H 4.753943 4.298273 4.959765 2.479107 0.000000 41 H 8.256795 8.866048 10.171227 7.448385 5.535028 42 H 11.070782 12.231088 13.937442 11.670311 9.564914 43 H 9.656328 11.097764 13.092259 11.580618 9.260371 44 H 5.955161 7.009411 8.973306 8.261433 6.070407 45 H 4.829147 5.475342 7.278134 6.601225 4.538601 46 H 5.804331 6.860664 8.437805 6.352920 4.008892 47 H 5.388579 6.968581 8.867168 7.527247 5.132878 48 H 6.710749 8.105299 9.917925 8.070405 5.680367 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485555 5.967397 4.507340 0.000000 45 H 4.552386 7.169373 6.067002 1.778024 0.000000 46 H 3.522395 6.479098 6.126380 4.755358 4.377976 47 H 4.895795 6.910313 6.019855 4.914846 4.848754 48 H 3.518330 5.183185 4.621510 4.442050 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358674 0.0722450 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8863263560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000025 -0.000002 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1109 590. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000028 -0.000003055 -0.000001285 2 9 -0.000001006 -0.000001310 -0.000000231 3 9 0.000000988 0.000002822 0.000000905 4 8 0.000000310 0.000000768 0.000000188 5 7 -0.000002064 0.000000687 0.000000867 6 7 -0.000002143 0.000001464 0.000001047 7 7 -0.000002809 0.000002119 0.000001601 8 7 0.000000509 -0.000000576 -0.000000676 9 7 0.000001299 0.000001235 0.000000160 10 6 -0.000002499 0.000002246 0.000001634 11 6 -0.000002522 0.000001114 0.000001267 12 6 -0.000001357 -0.000000219 0.000000249 13 6 -0.000000107 -0.000000097 -0.000000037 14 6 0.000000503 -0.000001088 -0.000000558 15 6 0.000001753 -0.000000914 -0.000000909 16 6 0.000000640 -0.000001576 -0.000000697 17 6 0.000000108 -0.000002569 -0.000001080 18 6 0.000000443 -0.000001486 -0.000000729 19 6 0.000001006 0.000000923 -0.000000101 20 6 0.000000669 -0.000000905 -0.000000556 21 6 0.000000261 -0.000001387 -0.000000504 22 6 0.000000602 -0.000000900 -0.000000494 23 6 0.000000966 0.000000216 -0.000000125 24 6 0.000001333 0.000000702 0.000000102 25 6 0.000001249 0.000000124 -0.000000245 26 6 -0.000000038 0.000000348 0.000000218 27 6 0.000000430 0.000001463 0.000000490 28 6 0.000000524 0.000001813 0.000000532 29 6 0.000000083 0.000001093 0.000000462 30 6 -0.000000472 0.000000072 0.000000150 31 6 -0.000000393 -0.000000344 0.000000037 32 1 -0.000002760 0.000002914 0.000001953 33 1 -0.000002566 0.000000782 0.000001022 34 1 0.000000579 0.000000590 0.000000135 35 1 0.000000173 -0.000001632 -0.000000698 36 1 0.000000020 -0.000003234 -0.000001309 37 1 -0.000000275 -0.000002168 -0.000000838 38 1 0.000000075 -0.000001190 -0.000000568 39 1 0.000001764 0.000001552 0.000000141 40 1 0.000001482 0.000000549 -0.000000204 41 1 0.000000865 0.000001983 0.000000577 42 1 0.000000099 0.000001446 0.000000564 43 1 -0.000000818 -0.000000488 0.000000022 44 1 -0.000001818 -0.000000902 0.000000115 45 1 -0.000001454 -0.000000549 0.000000139 46 1 0.000002198 -0.000000197 -0.000000691 47 1 0.000002238 -0.000001620 -0.000001277 48 1 0.000001905 -0.000000619 -0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003234 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000056 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 96 DE= 5.46D-12 DEPred=-2.51D-12 R=-2.17D+00 Trust test=-2.17D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00261 0.00277 0.00363 0.00594 Eigenvalues --- 0.00720 0.00913 0.01000 0.01380 0.01637 Eigenvalues --- 0.01757 0.01811 0.01934 0.02071 0.02102 Eigenvalues --- 0.02149 0.02153 0.02170 0.02197 0.02201 Eigenvalues --- 0.02209 0.02212 0.02222 0.02233 0.02248 Eigenvalues --- 0.02258 0.02260 0.02271 0.02306 0.02401 Eigenvalues --- 0.02494 0.02807 0.02845 0.03655 0.04527 Eigenvalues --- 0.04856 0.04959 0.05150 0.05450 0.05565 Eigenvalues --- 0.05663 0.05909 0.06737 0.07046 0.07328 Eigenvalues --- 0.07696 0.08523 0.08671 0.09391 0.12600 Eigenvalues --- 0.14235 0.15445 0.15514 0.15875 0.15974 Eigenvalues --- 0.15980 0.15987 0.15995 0.15999 0.16001 Eigenvalues --- 0.16010 0.16046 0.16215 0.17699 0.18105 Eigenvalues --- 0.19158 0.19874 0.20457 0.21957 0.22019 Eigenvalues --- 0.22472 0.22892 0.22986 0.23317 0.23889 Eigenvalues --- 0.24108 0.24647 0.24790 0.24843 0.24932 Eigenvalues --- 0.25100 0.25142 0.25922 0.26513 0.26778 Eigenvalues --- 0.27757 0.29313 0.30161 0.30612 0.30998 Eigenvalues --- 0.33339 0.33688 0.34300 0.34498 0.34605 Eigenvalues --- 0.34634 0.34719 0.34977 0.35380 0.35489 Eigenvalues --- 0.35494 0.35530 0.35551 0.35564 0.35591 Eigenvalues --- 0.35750 0.36006 0.36147 0.36417 0.37404 Eigenvalues --- 0.38265 0.39483 0.39787 0.41880 0.42542 Eigenvalues --- 0.43011 0.43722 0.45748 0.45882 0.46212 Eigenvalues --- 0.46679 0.46838 0.47086 0.47259 0.47593 Eigenvalues --- 0.48083 0.49496 0.50122 0.50515 0.52671 Eigenvalues --- 0.52914 0.53606 0.54087 0.56124 0.60057 Eigenvalues --- 0.64606 0.67909 1.29555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-6.45405849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50298067D-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 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86842 0.00000 0.00000 0.00000 0.00000 1.86842 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92730 -0.00000 0.00000 0.00000 0.00000 1.92730 A29 1.88704 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 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2.09123 A59 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 -0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 -0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 -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 0.000034 0.000004 NO Predicted change in Energy=-3.444658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962941 7.948365 6.665663 2 9 0 -2.010538 10.803464 2.889446 3 9 0 2.351615 9.527672 -0.056451 4 8 0 1.107018 8.410758 4.443520 5 7 0 1.133724 11.171724 5.057067 6 7 0 2.183313 10.902753 5.859234 7 7 0 2.699703 12.558063 4.411449 8 7 0 -0.483225 7.355946 6.490837 9 7 0 3.712815 4.223679 12.038437 10 6 0 3.095103 11.758213 5.437198 11 6 0 1.460130 12.154710 4.198903 12 6 0 -0.086838 10.393310 5.138223 13 6 0 -0.044892 9.172984 4.183264 14 6 0 -1.330315 8.308379 4.366553 15 6 0 -1.303894 7.079789 3.447401 16 6 0 -1.463441 7.861275 5.799186 17 6 0 -2.194596 7.256466 8.036330 18 6 0 -0.876030 7.013193 7.769892 19 6 0 2.938060 4.697133 11.319802 20 6 0 0.107410 6.424086 8.696803 21 6 0 -0.143005 6.371351 10.074302 22 6 0 0.779596 5.802869 10.938216 23 6 0 1.975690 5.284839 10.427226 24 6 0 2.242283 5.339539 9.054867 25 6 0 1.310031 5.907115 8.199040 26 6 0 0.061699 9.664240 2.744581 27 6 0 1.175955 9.352380 1.966563 28 6 0 1.266840 9.841270 0.672434 29 6 0 0.287982 10.639847 0.103561 30 6 0 -0.828558 10.956979 0.870731 31 6 0 -0.919292 10.467336 2.162861 32 1 0 4.075963 11.811401 5.887872 33 1 0 0.771361 12.538916 3.458864 34 1 0 0.972252 7.973979 5.304242 35 1 0 -2.195421 8.928827 4.119142 36 1 0 -2.751071 7.052208 8.938975 37 1 0 -1.057060 6.791803 10.479522 38 1 0 0.584372 5.765185 12.003836 39 1 0 3.171167 4.936738 8.667199 40 1 0 1.505609 5.946931 7.133769 41 1 0 1.965967 8.735326 2.374574 42 1 0 0.401528 11.001117 -0.911385 43 1 0 -1.627585 11.577865 0.483144 44 1 0 -0.935398 11.038201 4.904198 45 1 0 -0.170946 10.053467 6.171984 46 1 0 -0.416154 6.479057 3.655998 47 1 0 -2.191926 6.465873 3.611667 48 1 0 -1.283419 7.386391 2.399221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828921 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660075 4.226031 4.800651 0.000000 5 N 5.455299 3.836741 5.507653 2.828442 0.000000 6 N 5.988545 5.139833 6.075731 3.061486 1.348130 7 N 7.641749 5.251807 5.409859 4.442725 2.188846 8 N 2.555487 5.214219 7.457862 2.798752 4.385246 9 N 9.343752 12.639397 13.276729 9.055638 10.181678 10 C 7.261127 5.785339 5.975639 4.018125 2.082180 11 C 6.583449 3.947921 5.079775 3.768514 1.345083 12 C 4.072199 2.987615 5.803449 2.416282 1.449926 13 C 4.022065 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978254 5.882708 2.440697 3.840188 15 C 3.723449 3.830980 5.624220 2.928520 5.027618 16 C 1.734032 4.174011 7.184707 2.957537 4.272596 17 C 1.716917 6.253437 9.556124 5.014113 5.939946 18 C 2.539502 6.282675 8.831305 4.117089 5.356483 19 C 8.188610 11.525918 12.373244 8.026642 9.186828 20 C 3.984471 7.575621 9.554484 4.799636 6.069684 21 C 4.696577 8.646008 10.900351 6.117798 7.060189 22 C 6.071610 9.877929 11.714440 7.006381 7.971068 23 C 6.755280 10.156936 11.315937 6.806666 8.012672 24 C 6.293538 9.271103 10.028386 5.655593 7.157211 25 C 4.977573 7.949352 9.074495 4.518116 6.133448 26 C 5.240950 2.369173 3.620518 2.355908 2.961307 27 C 6.417419 3.620924 2.346378 2.650796 3.586504 28 C 7.575812 4.072120 1.344007 4.036458 4.583976 29 C 7.802164 3.615401 2.349706 4.947211 5.053256 30 C 6.869395 2.344325 3.607781 4.795260 4.628400 31 C 5.549500 1.353413 4.062899 3.679245 3.617660 32 H 8.066856 6.859444 6.597255 4.739742 3.123490 33 H 6.730656 3.327911 4.891036 4.257217 2.134192 34 H 4.164117 4.768045 5.749230 0.974567 3.211346 35 H 2.834636 2.249576 6.202397 3.358529 4.122316 36 H 2.452740 7.156613 10.634050 6.077798 6.865221 37 H 4.417639 8.637812 11.406611 6.613439 7.306590 38 H 6.770952 10.732656 12.756567 8.026868 8.819867 39 H 7.120627 9.728872 9.891937 5.845425 7.487274 40 H 4.918618 7.345983 8.076924 3.669708 5.634665 41 H 6.582317 4.511638 2.585811 2.263553 3.718123 42 H 8.834625 4.505934 2.589361 5.990215 6.015616 43 H 7.292461 2.556686 4.508712 5.761354 5.358223 44 H 4.093993 2.295703 6.139560 3.359635 2.079054 45 H 3.531347 3.836880 6.740414 2.705415 2.048341 46 H 4.207503 4.672275 5.544085 2.582966 5.136754 47 H 3.481256 4.401045 6.593441 3.918877 5.940889 48 H 4.619431 3.527805 4.881484 3.307972 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482096 6.443361 0.000000 9 N 9.226697 11.342808 7.628480 0.000000 10 C 1.319579 1.359508 5.770142 10.036290 0.000000 11 C 2.201611 1.320761 5.661954 11.376912 2.088952 12 C 2.435770 3.602660 3.348473 10.005732 3.475211 13 C 3.281139 4.363901 2.969622 10.015973 4.256211 14 C 4.615675 5.856865 2.477352 10.048668 5.712439 15 C 5.708993 6.853441 3.164216 10.350393 6.722954 16 C 4.749000 6.427860 1.301753 8.885605 6.008118 17 C 6.099282 8.074704 2.308080 7.753204 7.416342 18 C 5.304608 7.403417 1.381215 6.859982 6.612607 19 C 8.300431 10.467873 6.487941 1.157946 9.191765 20 C 5.693823 7.918959 2.466475 5.385839 6.928510 21 C 6.611517 8.855749 3.731809 4.830907 7.810657 22 C 7.333164 9.587395 4.877083 3.508290 8.431423 23 C 7.243660 9.466443 5.082411 2.596086 8.249729 24 C 6.415987 8.595210 4.250710 3.508461 7.417156 25 C 5.585133 7.778955 2.869292 4.832008 6.711900 26 C 3.966892 4.255787 4.433915 11.371285 4.564696 27 C 4.309445 4.309951 5.216099 11.583691 4.638584 28 C 5.373041 4.838832 6.564555 12.912248 5.451623 29 C 6.065408 5.296589 7.223300 13.976336 6.130119 30 C 5.827476 5.248694 6.683733 13.808659 6.073690 31 C 4.845505 4.745989 5.348110 12.568479 5.338821 32 H 2.099663 2.152073 6.403190 9.774193 1.080750 33 H 3.229925 2.150880 6.134332 12.304649 3.150092 34 H 3.217515 4.979457 1.976964 8.180759 4.341037 35 H 5.108582 6.100740 3.321221 10.943532 6.142665 36 H 6.975647 8.973509 3.350934 7.706430 8.281708 37 H 6.981904 9.175212 4.069048 5.637126 8.205530 38 H 8.167456 10.404910 5.836389 3.487778 9.238014 39 H 6.667372 8.741755 4.893230 3.488134 7.547928 40 H 5.161772 7.248720 2.520743 5.647754 6.259060 41 H 4.109482 4.393239 4.984462 10.807251 4.448872 42 H 7.001837 6.003187 8.298371 14.986533 6.937798 43 H 6.624279 5.926026 7.431456 14.701317 6.846821 44 H 3.264476 3.970736 4.034958 10.906006 4.128856 45 H 2.522228 4.196797 2.734192 9.137029 3.756747 46 H 5.583956 6.872669 2.968122 9.612512 6.585673 47 H 6.624212 7.853818 3.464320 10.531090 7.700266 48 H 6.029488 6.830850 4.169240 11.308386 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340064 1.550130 0.000000 14 C 4.754887 2.547283 1.559952 0.000000 15 C 5.827470 3.914017 2.551087 1.534592 0.000000 16 C 5.435232 2.956875 2.518743 1.506672 2.483359 17 C 7.216346 4.762506 4.810445 3.914174 4.677909 18 C 6.681676 4.355881 4.268417 3.669686 4.344126 19 C 10.416666 8.933553 8.936522 8.922320 9.254509 20 C 7.409521 5.334413 5.286934 4.936464 5.475212 21 C 8.398667 6.367432 6.524041 6.143304 6.765011 22 C 9.285868 7.447334 7.593868 7.342755 7.879325 23 C 9.287246 7.637019 7.628072 7.536791 7.918048 24 C 8.404683 6.804815 6.607494 6.599829 6.859119 25 C 7.419978 5.607655 5.350530 5.236931 5.548499 26 C 3.205168 2.506617 1.523976 2.531177 3.006358 27 C 3.594044 3.568979 2.537009 3.623711 3.675215 28 C 4.222008 4.698985 3.806990 4.768803 4.683470 29 C 4.521125 5.054611 4.348157 5.121302 5.137056 30 C 4.213002 4.367993 3.843130 4.414478 4.679506 31 C 3.557295 3.090508 2.553811 3.112281 3.643272 32 H 3.132580 4.461150 5.181542 6.619170 7.568811 33 H 1.081515 2.856637 3.538435 4.810238 5.840281 34 H 4.351817 2.646205 1.931007 2.508565 3.070550 35 H 4.876036 2.762129 2.165294 1.092967 2.159861 36 H 8.138674 5.718988 5.868380 4.950107 5.679126 37 H 8.633840 6.514727 6.807156 6.304210 7.042343 38 H 10.124720 8.307028 8.553971 8.274174 8.860379 39 H 8.659817 7.269281 6.956615 7.080032 7.201745 40 H 6.866733 5.127220 4.638637 4.612633 4.771371 41 H 3.908483 3.821083 2.739792 3.875015 3.818868 42 H 5.344760 6.099646 5.431096 6.173066 6.106086 43 H 4.865552 5.044485 4.688204 5.085152 5.396692 44 H 2.735432 1.091195 2.189014 2.810151 4.234037 45 H 3.311900 1.091435 2.178565 2.765691 4.189234 46 H 6.002352 4.198431 2.770034 2.164948 1.092005 47 H 6.785663 4.710258 3.502132 2.169575 1.092006 48 H 5.788159 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608747 5.702041 0.000000 20 C 3.595729 2.535411 1.474233 4.227892 0.000000 21 C 4.715935 3.024201 2.501918 3.721187 1.401068 22 C 5.973096 4.402239 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789752 24 C 5.539946 4.939425 3.765123 2.454939 2.421185 25 C 4.155741 3.758940 2.487255 3.722055 1.400473 26 C 3.861003 6.236252 5.758571 10.318916 6.777141 27 C 4.886595 7.252278 6.584912 10.595255 7.417064 28 C 6.136644 8.537547 7.934974 11.942428 8.798405 29 C 6.574807 8.974368 8.560384 12.966990 9.573352 30 C 5.854582 8.179588 7.946957 12.749752 9.092335 31 C 4.506718 6.814229 6.585725 11.490168 7.752057 32 H 6.804142 8.042587 7.147519 9.022943 7.256905 33 H 5.687862 7.593048 7.199477 11.312935 8.078860 34 H 2.488026 4.243589 3.227798 7.126646 3.828784 35 H 2.120851 4.259243 4.328790 9.803538 5.703660 36 H 3.488675 1.079887 2.209991 6.601585 2.936681 37 H 4.818139 2.734792 2.724680 4.588540 2.160855 38 H 6.861837 5.068302 4.649363 2.673665 3.405600 39 H 6.185306 5.879672 4.636445 2.673585 3.405832 40 H 3.776385 4.027532 2.685846 4.597476 2.150747 41 H 4.924710 7.180027 6.336572 9.862509 6.983312 42 H 7.639927 10.041109 9.638478 13.992003 10.646736 43 H 6.488473 8.720470 8.631209 13.624344 9.850677 44 H 3.342557 5.069255 4.941297 9.816965 6.063115 45 H 2.572008 3.923539 3.506240 8.053338 4.429966 46 H 2.756918 4.791088 4.173836 8.553356 5.068220 47 H 2.695010 4.494740 4.395678 9.426588 5.580977 48 H 3.437686 5.711753 5.399014 10.228870 6.520734 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407310 1.386966 0.000000 26 C 8.038025 9.086320 9.047958 7.954727 6.739840 27 C 8.738514 9.656433 9.421640 8.214865 7.122612 28 C 10.120431 11.042299 10.789787 9.564635 8.492893 29 C 10.854561 11.875512 11.751703 10.584821 9.432927 30 C 10.305518 11.423890 11.461395 10.390658 9.153076 31 C 8.942629 10.082178 10.175407 9.153665 7.886758 32 H 8.057297 8.513194 8.222706 7.434866 6.917548 33 H 9.090597 10.065540 10.130652 9.236335 8.169469 34 H 5.154191 6.040902 5.872250 4.756094 3.572936 35 H 6.798311 8.069827 8.394566 7.545699 6.169643 36 H 2.924816 4.245400 5.261250 5.280175 4.283841 37 H 1.084657 2.135813 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145281 1.083807 41 H 8.325981 9.129225 8.760774 7.498935 6.507951 42 H 11.933842 12.945183 12.795230 11.608962 10.477312 43 H 11.013723 12.184155 12.307336 11.285699 10.016089 44 H 7.009804 8.170635 8.489961 7.733075 6.498152 45 H 5.365338 6.456631 6.742028 6.029577 4.847111 46 H 6.425017 7.410651 7.279876 6.124832 4.893471 47 H 6.780315 7.933968 8.075625 7.110504 5.798268 48 H 7.825454 8.926254 8.915559 7.804986 6.523200 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532169 5.462004 6.242866 7.012816 7.067960 33 H 3.045913 3.541845 3.909857 3.885637 3.429388 34 H 3.199681 3.616848 5.002720 5.884060 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287311 8.326276 9.605112 10.008574 9.167326 37 H 8.326574 9.165882 10.529897 11.147966 10.475198 38 H 10.060299 10.675430 12.061547 12.863387 12.365158 39 H 8.191183 8.269057 9.570641 10.685228 10.631369 40 H 5.930281 6.197240 7.547962 8.539901 8.353117 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918366 4.970057 4.035700 45 H 3.457269 4.471155 5.688348 6.113936 5.417755 46 H 3.347300 3.693913 4.799854 5.516139 5.289572 47 H 4.007520 4.730847 5.656453 5.989892 5.435212 48 H 2.667810 3.178180 3.938533 4.280693 3.910534 31 32 33 34 35 31 C 0.000000 32 H 6.374542 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434303 4.969854 4.927923 0.000000 35 H 2.796882 7.125158 4.719163 3.514306 0.000000 36 H 7.806038 8.863833 8.517224 5.284324 5.202042 37 H 9.093700 8.522179 9.255381 5.683236 6.805672 38 H 11.009815 9.281862 10.905730 7.064968 8.938919 39 H 9.467089 7.470228 9.522549 5.036818 8.088378 40 H 7.143117 6.523111 7.582764 2.782186 5.628259 41 H 3.371854 5.124215 4.131594 3.185918 4.516426 42 H 3.388285 7.770967 4.647653 6.937097 6.028659 43 H 2.134573 7.861048 3.941252 6.556686 4.534349 44 H 2.800192 5.165190 2.693356 3.631614 2.579424 45 H 4.099314 4.605137 3.798213 2.526687 3.094749 46 H 4.288237 7.320810 6.178264 2.622818 3.062951 47 H 4.441885 8.546473 6.759162 3.892457 2.514694 48 H 3.111378 7.776527 5.647431 3.724576 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304511 0.000000 38 H 4.709032 2.464097 0.000000 39 H 6.294599 4.960210 4.302439 0.000000 40 H 4.753918 4.298273 4.959765 2.479109 0.000000 41 H 8.256797 8.866012 10.171196 7.448416 5.535071 42 H 11.070788 12.231049 13.937408 11.670341 9.564951 43 H 9.656338 11.097723 13.092225 11.580645 9.260407 44 H 5.955185 7.009346 8.973252 8.261471 6.070464 45 H 4.829166 5.475266 7.278074 6.601267 4.538667 46 H 5.804325 6.860689 8.437835 6.352932 4.008893 47 H 5.388566 6.968615 8.867204 7.527246 5.132862 48 H 6.710743 8.105310 9.917943 8.070421 5.680376 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522399 6.479091 6.126370 4.755357 4.377981 47 H 4.895803 6.910314 6.019850 4.914843 4.848754 48 H 3.518344 5.183184 4.621499 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722451 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8862625742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000076 0.000001 -0.000011 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 4.01D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000016 -0.000002913 -0.000001146 2 9 -0.000001011 -0.000001356 -0.000000271 3 9 0.000000957 0.000002814 0.000000899 4 8 0.000000393 0.000000813 0.000000213 5 7 -0.000001873 0.000000743 0.000000802 6 7 -0.000001946 0.000001274 0.000001308 7 7 -0.000003029 0.000002192 0.000001579 8 7 0.000000716 -0.000001015 -0.000000483 9 7 0.000001382 0.000001235 0.000000254 10 6 -0.000002758 0.000002104 0.000001566 11 6 -0.000002315 0.000001356 0.000001020 12 6 -0.000001508 -0.000000204 0.000000359 13 6 0.000000069 -0.000000138 0.000000112 14 6 0.000000465 -0.000001198 -0.000000686 15 6 0.000001789 -0.000000859 -0.000000895 16 6 0.000000323 -0.000001338 -0.000000764 17 6 0.000000242 -0.000002540 -0.000001104 18 6 0.000000413 -0.000001511 -0.000000633 19 6 0.000001001 0.000000865 -0.000000120 20 6 0.000000577 -0.000000859 -0.000000596 21 6 0.000000146 -0.000001371 -0.000000613 22 6 0.000000247 -0.000000824 -0.000000388 23 6 0.000001141 0.000000150 -0.000000106 24 6 0.000001445 0.000000760 -0.000000103 25 6 0.000001189 0.000000230 -0.000000304 26 6 -0.000000009 0.000000403 0.000000125 27 6 0.000000438 0.000001435 0.000000440 28 6 0.000000628 0.000001759 0.000000531 29 6 -0.000000022 0.000001134 0.000000495 30 6 -0.000000456 0.000000099 0.000000150 31 6 -0.000000466 -0.000000269 -0.000000038 32 1 -0.000002795 0.000002876 0.000001935 33 1 -0.000002547 0.000000777 0.000001047 34 1 0.000000455 0.000000630 0.000000078 35 1 0.000000141 -0.000001711 -0.000000743 36 1 0.000000037 -0.000003227 -0.000001368 37 1 -0.000000229 -0.000002271 -0.000000841 38 1 0.000000043 -0.000001255 -0.000000506 39 1 0.000001851 0.000001597 0.000000130 40 1 0.000001542 0.000000590 -0.000000150 41 1 0.000000831 0.000001966 0.000000587 42 1 0.000000115 0.000001446 0.000000547 43 1 -0.000000809 -0.000000481 0.000000035 44 1 -0.000001793 -0.000000923 0.000000219 45 1 -0.000001440 -0.000000559 0.000000146 46 1 0.000002236 -0.000000221 -0.000000686 47 1 0.000002265 -0.000001592 -0.000001272 48 1 0.000001913 -0.000000615 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003227 RMS 0.000001229 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 0.000000060 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 97 DE= 3.64D-12 DEPred=-3.44D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00267 0.00344 0.00414 0.00582 Eigenvalues --- 0.00724 0.00931 0.01004 0.01389 0.01637 Eigenvalues --- 0.01756 0.01810 0.01935 0.02071 0.02102 Eigenvalues --- 0.02149 0.02152 0.02169 0.02198 0.02201 Eigenvalues --- 0.02209 0.02213 0.02221 0.02233 0.02247 Eigenvalues --- 0.02258 0.02261 0.02274 0.02308 0.02393 Eigenvalues --- 0.02494 0.02797 0.02845 0.03660 0.04517 Eigenvalues --- 0.04859 0.04994 0.05144 0.05453 0.05571 Eigenvalues --- 0.05663 0.05926 0.06738 0.07048 0.07596 Eigenvalues --- 0.07727 0.08501 0.08687 0.09390 0.12593 Eigenvalues --- 0.14522 0.15305 0.15526 0.15878 0.15975 Eigenvalues --- 0.15981 0.15988 0.15993 0.15999 0.16001 Eigenvalues --- 0.16010 0.16040 0.16212 0.17692 0.18143 Eigenvalues --- 0.19187 0.19841 0.20453 0.21949 0.22028 Eigenvalues --- 0.22493 0.22897 0.23010 0.23345 0.23849 Eigenvalues --- 0.24103 0.24652 0.24811 0.24860 0.24929 Eigenvalues --- 0.25089 0.25169 0.25904 0.26489 0.26805 Eigenvalues --- 0.27746 0.29334 0.30192 0.30662 0.31020 Eigenvalues --- 0.33344 0.33866 0.34348 0.34488 0.34614 Eigenvalues --- 0.34635 0.34722 0.34985 0.35380 0.35490 Eigenvalues --- 0.35495 0.35541 0.35555 0.35570 0.35597 Eigenvalues --- 0.35759 0.36001 0.36200 0.36454 0.37766 Eigenvalues --- 0.38218 0.39529 0.39686 0.41884 0.42539 Eigenvalues --- 0.42915 0.43752 0.45784 0.45951 0.46208 Eigenvalues --- 0.46741 0.46858 0.47097 0.47261 0.47611 Eigenvalues --- 0.48086 0.49474 0.50158 0.51272 0.52654 Eigenvalues --- 0.52954 0.53600 0.54075 0.56104 0.60039 Eigenvalues --- 0.64600 0.67890 1.29545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-7.70139661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41723167D-03 Quartic linear search produced a step of -0.57324. Iteration 1 RMS(Cart)= 0.00002761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 0.00000 -0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 -0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 -0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 -0.00000 0.00000 -0.00000 1.56249 A2 1.86842 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D46 -3.10723 -0.00000 0.00000 -0.00000 -0.00000 -3.10723 D47 -1.04244 0.00000 0.00000 -0.00000 -0.00000 -1.04244 D48 -0.02056 0.00000 0.00000 -0.00000 0.00000 -0.02056 D49 -3.13069 -0.00000 0.00000 -0.00000 -0.00000 -3.13069 D50 2.04839 -0.00000 0.00000 -0.00000 0.00000 2.04839 D51 -1.06174 -0.00000 0.00000 -0.00000 -0.00000 -1.06175 D52 -2.12277 0.00000 0.00000 -0.00000 0.00000 -2.12277 D53 1.05028 0.00000 0.00000 -0.00000 -0.00000 1.05028 D54 1.01289 0.00000 0.00000 0.00000 0.00000 1.01289 D55 3.10670 0.00000 0.00000 0.00000 0.00000 3.10671 D56 -1.08309 0.00000 0.00000 0.00000 0.00000 -1.08309 D57 -1.11980 -0.00000 0.00000 -0.00000 0.00000 -1.11980 D58 0.97402 -0.00000 0.00000 -0.00000 0.00000 0.97402 D59 3.06741 -0.00000 0.00000 -0.00000 0.00000 3.06741 D60 3.09466 0.00000 0.00000 -0.00000 0.00000 3.09466 D61 -1.09471 0.00000 0.00000 -0.00000 0.00000 -1.09471 D62 0.99868 -0.00000 0.00000 -0.00000 0.00000 0.99868 D63 2.35085 0.00000 -0.00001 0.00002 0.00001 2.35086 D64 -0.81314 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0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 0.00000 -0.00000 -3.11103 D102 0.02612 -0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 -0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14025 0.00000 0.00000 -0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.718483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962946 7.948363 6.665664 2 9 0 -2.010535 10.803471 2.889452 3 9 0 2.351603 9.527659 -0.056459 4 8 0 1.107014 8.410752 4.443516 5 7 0 1.133736 11.171716 5.057066 6 7 0 2.183322 10.902741 5.859234 7 7 0 2.699723 12.558043 4.411444 8 7 0 -0.483228 7.355951 6.490839 9 7 0 3.712822 4.223698 12.038440 10 6 0 3.095118 11.758193 5.437195 11 6 0 1.460148 12.154698 4.198899 12 6 0 -0.086831 10.393310 5.138223 13 6 0 -0.044893 9.172983 4.183264 14 6 0 -1.330320 8.308384 4.366555 15 6 0 -1.303907 7.079795 3.447402 16 6 0 -1.463445 7.861280 5.799188 17 6 0 -2.194600 7.256462 8.036329 18 6 0 -0.876033 7.013194 7.769893 19 6 0 2.938065 4.697149 11.319805 20 6 0 0.107408 6.424089 8.696804 21 6 0 -0.143028 6.371308 10.074298 22 6 0 0.779574 5.802830 10.938211 23 6 0 1.975693 5.284851 10.427228 24 6 0 2.242308 5.339596 9.054875 25 6 0 1.310053 5.907167 8.199047 26 6 0 0.061696 9.664239 2.744580 27 6 0 1.175948 9.352374 1.966559 28 6 0 1.266832 9.841263 0.672430 29 6 0 0.287977 10.639844 0.103560 30 6 0 -0.828560 10.956982 0.870732 31 6 0 -0.919292 10.467339 2.162863 32 1 0 4.075978 11.811376 5.887869 33 1 0 0.771382 12.538906 3.458858 34 1 0 0.972248 7.973976 5.304241 35 1 0 -2.195423 8.928837 4.119147 36 1 0 -2.751077 7.052203 8.938974 37 1 0 -1.057104 6.791720 10.479514 38 1 0 0.584332 5.765111 12.003827 39 1 0 3.171210 4.936833 8.667212 40 1 0 1.505649 5.947017 7.133781 41 1 0 1.965958 8.735315 2.374568 42 1 0 0.401521 11.001114 -0.911386 43 1 0 -1.627585 11.577872 0.483148 44 1 0 -0.935389 11.038205 4.904202 45 1 0 -0.170938 10.053465 6.171984 46 1 0 -0.416170 6.479058 3.655996 47 1 0 -2.191943 6.465884 3.611668 48 1 0 -1.283433 7.386398 2.399222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828925 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660077 4.226031 4.800652 0.000000 5 N 5.455309 3.836743 5.507654 2.828441 0.000000 6 N 5.988552 5.139835 6.075738 3.061487 1.348130 7 N 7.641759 5.251811 5.409858 4.442722 2.188846 8 N 2.555487 5.214217 7.457861 2.798751 4.385241 9 N 9.343753 12.639391 13.276727 9.055635 10.181661 10 C 7.261136 5.785342 5.975644 4.018124 2.082180 11 C 6.583460 3.947924 5.079773 3.768511 1.345083 12 C 4.072208 2.987615 5.803450 2.416282 1.449926 13 C 4.022069 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723444 3.830978 5.624218 2.928520 5.027618 16 C 1.734033 4.174011 7.184707 2.957537 4.272597 17 C 1.716917 6.253439 9.556124 5.014115 5.939953 18 C 2.539502 6.282675 8.831305 4.117090 5.356483 19 C 8.188611 11.525913 12.373243 8.026639 9.186813 20 C 3.984472 7.575620 9.554484 4.799635 6.069679 21 C 4.696576 8.646020 10.900365 6.117813 7.060217 22 C 6.071609 9.877938 11.714452 7.006393 7.971088 23 C 6.755281 10.156932 11.315937 6.806664 8.012660 24 C 6.293541 9.271087 10.028370 5.655574 7.157167 25 C 4.977577 7.949334 9.074479 4.518094 6.133402 26 C 5.240953 2.369173 3.620518 2.355908 2.961308 27 C 6.417420 3.620924 2.346378 2.650796 3.586505 28 C 7.575813 4.072120 1.344007 4.036458 4.583977 29 C 7.802166 3.615401 2.349706 4.947211 5.053258 30 C 6.869398 2.344325 3.607781 4.795260 4.628401 31 C 5.549503 1.353413 4.062899 3.679245 3.617662 32 H 8.066864 6.859447 6.597262 4.739742 3.123490 33 H 6.730668 3.327915 4.891028 4.257212 2.134192 34 H 4.164119 4.768044 5.749230 0.974567 3.211341 35 H 2.834638 2.249575 6.202396 3.358529 4.122317 36 H 2.452739 7.156615 10.634050 6.077800 6.865229 37 H 4.417636 8.637837 11.406637 6.613467 7.306647 38 H 6.770950 10.732673 12.756587 8.026887 8.819905 39 H 7.120630 9.728846 9.891909 5.845393 7.487204 40 H 4.918624 7.345953 8.076892 3.669662 5.634584 41 H 6.582317 4.511638 2.585811 2.263553 3.718123 42 H 8.834626 4.505935 2.589361 5.990215 6.015618 43 H 7.292464 2.556686 4.508712 5.761354 5.358225 44 H 4.094003 2.295704 6.139562 3.359635 2.079055 45 H 3.531358 3.836880 6.740414 2.705415 2.048341 46 H 4.207496 4.672274 5.544083 2.582967 5.136754 47 H 3.481247 4.401042 6.593438 3.918877 5.940889 48 H 4.619426 3.527803 4.881480 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482090 6.443355 0.000000 9 N 9.226677 11.342784 7.628481 0.000000 10 C 1.319579 1.359508 5.770136 10.036265 0.000000 11 C 2.201611 1.320761 5.661950 11.376893 2.088952 12 C 2.435769 3.602661 3.348469 10.005721 3.475211 13 C 3.281141 4.363900 2.969621 10.015969 4.256211 14 C 4.615675 5.856865 2.477353 10.048669 5.712439 15 C 5.708995 6.853440 3.164220 10.350401 6.722954 16 C 4.749000 6.427860 1.301753 8.885606 6.008117 17 C 6.099286 8.074711 2.308079 7.753205 7.416347 18 C 5.304606 7.403416 1.381215 6.859983 6.612605 19 C 8.300412 10.467851 6.487942 1.157946 9.191742 20 C 5.693816 7.918952 2.466475 5.385839 6.928501 21 C 6.611547 8.855780 3.731813 4.830907 7.810688 22 C 7.333185 9.587417 4.877087 3.508290 8.431446 23 C 7.243643 9.466425 5.082412 2.596086 8.249710 24 C 6.415931 8.595153 4.250707 3.508461 7.417094 25 C 5.585077 7.778900 2.869287 4.832008 6.711840 26 C 3.966895 4.255787 4.433914 11.371281 4.564698 27 C 4.309450 4.309950 5.216099 11.583688 4.638587 28 C 5.373046 4.838832 6.564554 12.912245 5.451627 29 C 6.065413 5.296591 7.223300 13.976332 6.130123 30 C 5.827480 5.248697 6.683732 13.808655 6.073695 31 C 4.845508 4.745991 5.348108 12.568474 5.338824 32 H 2.099663 2.152073 6.403183 9.774163 1.080750 33 H 3.229925 2.150880 6.134328 12.304632 3.150092 34 H 3.217511 4.979450 1.976963 8.180756 4.341031 35 H 5.108582 6.100740 3.321220 10.943532 6.142665 36 H 6.975653 8.973518 3.350934 7.706434 8.281714 37 H 6.981965 9.175277 4.069056 5.637125 8.205595 38 H 8.167499 10.404955 5.836394 3.487778 9.238060 39 H 6.667287 8.741665 4.893225 3.488135 7.547831 40 H 5.161676 7.248627 2.520734 5.647753 6.258960 41 H 4.109487 4.393236 4.984461 10.807249 4.448874 42 H 7.001842 6.003189 8.298370 14.986530 6.937803 43 H 6.624282 5.926030 7.431455 14.701312 6.846825 44 H 3.264475 3.970738 4.034955 10.905994 4.128856 45 H 2.522226 4.196797 2.734187 9.137017 3.756745 46 H 5.583958 6.872667 2.968126 9.612522 6.585673 47 H 6.624213 7.853817 3.464325 10.531103 7.700266 48 H 6.029489 6.830848 4.169243 11.308393 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550130 0.000000 14 C 4.754887 2.547283 1.559952 0.000000 15 C 5.827468 3.914017 2.551087 1.534592 0.000000 16 C 5.435233 2.956876 2.518743 1.506672 2.483359 17 C 7.216354 4.762512 4.810448 3.914174 4.677906 18 C 6.681677 4.355882 4.268418 3.669687 4.344128 19 C 10.416649 8.933543 8.936518 8.922321 9.254516 20 C 7.409516 5.334410 5.286933 4.936464 5.475216 21 C 8.398696 6.367455 6.524055 6.143309 6.765009 22 C 9.285889 7.447350 7.593879 7.342760 7.879325 23 C 9.287232 7.637011 7.628069 7.536792 7.918054 24 C 8.404635 6.804783 6.607476 6.599827 6.859132 25 C 7.419930 5.607620 5.350510 5.236928 5.548512 26 C 3.205167 2.506618 1.523976 2.531176 3.006356 27 C 3.594041 3.568980 2.537009 3.623711 3.675213 28 C 4.222006 4.698986 3.806990 4.768803 4.683468 29 C 4.521124 5.054612 4.348157 5.121301 5.137054 30 C 4.213003 4.367993 3.843130 4.414477 4.679504 31 C 3.557296 3.090508 2.553811 3.112280 3.643271 32 H 3.132580 4.461150 5.181542 6.619170 7.568811 33 H 1.081515 2.856638 3.538433 4.810237 5.840278 34 H 4.351811 2.646202 1.931006 2.508566 3.070553 35 H 4.876037 2.762129 2.165294 1.092967 2.159861 36 H 8.138684 5.718995 5.868383 4.950106 5.679122 37 H 8.633899 6.514773 6.807184 6.304219 7.042337 38 H 10.124761 8.307057 8.553989 8.274180 8.860376 39 H 8.659742 7.269231 6.956585 7.080026 7.201762 40 H 6.866651 5.127159 4.638598 4.612625 4.771393 41 H 3.908479 3.821084 2.739792 3.875014 3.818866 42 H 5.344760 6.099647 5.431096 6.173065 6.106084 43 H 4.865554 5.044486 4.688204 5.085152 5.396690 44 H 2.735435 1.091195 2.189015 2.810152 4.234038 45 H 3.311900 1.091435 2.178565 2.765691 4.189234 46 H 6.002350 4.198432 2.770034 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788156 4.239753 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774157 2.455041 2.421090 23 C 6.315410 5.195671 4.263912 1.438140 2.789753 24 C 5.539944 4.939430 3.765124 2.454939 2.421185 25 C 4.155739 3.758946 2.487256 3.722055 1.400473 26 C 3.861003 6.236254 5.758571 10.318913 6.777140 27 C 4.886594 7.252279 6.584913 10.595253 7.417063 28 C 6.136644 8.537548 7.934975 11.942425 8.798404 29 C 6.574807 8.974369 8.560384 12.966987 9.573351 30 C 5.854582 8.179590 7.946957 12.749748 9.092334 31 C 4.506718 6.814231 6.585725 11.490165 7.752055 32 H 6.804141 8.042591 7.147516 9.022916 7.256895 33 H 5.687863 7.593056 7.199478 11.312920 8.078856 34 H 2.488026 4.243591 3.227799 7.126643 3.828783 35 H 2.120851 4.259243 4.328790 9.803538 5.703660 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734783 2.724681 4.588539 2.160855 38 H 6.861841 5.068297 4.649363 2.673666 3.405600 39 H 6.185303 5.879678 4.636446 2.673585 3.405832 40 H 3.776381 4.027541 2.685848 4.597476 2.150748 41 H 4.924710 7.180028 6.336572 9.862507 6.983312 42 H 7.639926 10.041109 9.638478 13.992000 10.646736 43 H 6.488473 8.720472 8.631209 13.624340 9.850676 44 H 3.342559 5.069261 4.941298 9.816955 6.063111 45 H 2.572009 3.923547 3.506241 8.053327 4.429962 46 H 2.756917 4.791084 4.173838 8.553365 5.068224 47 H 2.695011 4.494735 4.395680 9.426599 5.580982 48 H 3.437687 5.711750 5.399015 10.228876 6.520737 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038038 9.086331 9.047956 7.954710 6.739822 27 C 8.738529 9.656445 9.421638 8.214848 7.122594 28 C 10.120445 11.042311 10.789785 9.564619 8.492876 29 C 10.854575 11.875524 11.751701 10.584805 9.432911 30 C 10.305531 11.423901 11.461392 10.390642 9.153059 31 C 8.942642 10.082189 10.175404 9.153649 7.886740 32 H 8.057329 8.513217 8.222683 7.434798 6.917483 33 H 9.090624 10.065561 10.130640 9.236292 8.169426 34 H 5.154205 6.040912 5.872248 4.756077 3.572915 35 H 6.798316 8.069831 8.394566 7.545695 6.169639 36 H 2.924807 4.245395 5.261254 5.280184 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325995 9.129237 8.760773 7.498918 6.507933 42 H 11.933855 12.945194 12.795228 11.608947 10.477296 43 H 11.013735 12.184165 12.307333 11.285683 10.016073 44 H 7.009826 8.170650 8.489953 7.733045 6.498120 45 H 5.365362 6.456647 6.742018 6.029542 4.847072 46 H 6.425014 7.410651 7.279885 6.124848 4.893487 47 H 6.780308 7.933964 8.075635 7.110527 5.798292 48 H 7.825453 8.926255 8.915565 7.804996 6.523210 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532172 5.462009 6.242872 7.012822 7.067965 33 H 3.045908 3.541838 3.909850 3.885633 3.429386 34 H 3.199681 3.616849 5.002720 5.884061 5.638903 35 H 2.743143 4.022333 4.969868 5.021928 4.066188 36 H 7.287313 8.326277 9.605113 10.008574 9.167327 37 H 8.326601 9.165908 10.529923 11.147992 10.475224 38 H 10.060318 10.675450 12.061567 12.863407 12.365177 39 H 8.191154 8.269028 9.570613 10.685201 10.631342 40 H 5.930246 6.197204 7.547930 8.539869 8.353086 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918367 4.970058 4.035701 45 H 3.457270 4.471156 5.688348 6.113936 5.417756 46 H 3.347299 3.693912 4.799853 5.516138 5.289571 47 H 4.007518 4.730845 5.656450 5.989889 5.435209 48 H 2.667808 3.178178 3.938530 4.280690 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434302 4.969849 4.927917 0.000000 35 H 2.796881 7.125158 4.719164 3.514306 0.000000 36 H 7.806040 8.863839 8.517235 5.284326 5.202041 37 H 9.093726 8.522246 9.255437 5.683261 6.805682 38 H 11.009833 9.281911 10.905769 7.064986 8.938925 39 H 9.467062 7.470120 9.522480 5.036789 8.088371 40 H 7.143086 6.523005 7.582691 2.782139 5.628250 41 H 3.371854 5.124219 4.131586 3.185919 4.516426 42 H 3.388285 7.770974 4.647648 6.937097 6.028658 43 H 2.134573 7.861053 3.941253 6.556686 4.534348 44 H 2.800194 5.165190 2.693360 3.631612 2.579424 45 H 4.099314 4.605135 3.798215 2.526683 3.094749 46 H 4.288236 7.320811 6.178260 2.622822 3.062951 47 H 4.441882 8.546473 6.759159 3.892461 2.514694 48 H 3.111376 7.776527 5.647426 3.724578 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304487 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294611 4.960210 4.302439 0.000000 40 H 4.753932 4.298273 4.959765 2.479108 0.000000 41 H 8.256798 8.866038 10.171216 7.448387 5.535034 42 H 11.070789 12.231075 13.937428 11.670314 9.564921 43 H 9.656340 11.097749 13.092243 11.580618 9.260378 44 H 5.955192 7.009391 8.973280 8.261425 6.070410 45 H 4.829174 5.475316 7.278105 6.601215 4.538602 46 H 5.804321 6.860681 8.437832 6.352955 4.008920 47 H 5.388561 6.968596 8.867194 7.527279 5.132902 48 H 6.710739 8.105306 9.917942 8.070435 5.680392 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967392 4.507337 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522398 6.479089 6.126369 4.755358 4.377982 47 H 4.895802 6.910310 6.019847 4.914844 4.848754 48 H 3.518342 5.183181 4.621496 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722452 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865235078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000035 0.000024 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000023 -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2029 1025. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2413 570. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000069 -0.000002912 -0.000001203 2 9 -0.000000984 -0.000001312 -0.000000288 3 9 0.000001006 0.000002811 0.000000858 4 8 0.000000449 0.000000836 0.000000213 5 7 -0.000001966 0.000000712 0.000000827 6 7 -0.000001984 0.000001356 0.000001102 7 7 -0.000002887 0.000002121 0.000001704 8 7 0.000000656 -0.000000859 -0.000000422 9 7 0.000001292 0.000001289 0.000000174 10 6 -0.000002604 0.000002221 0.000001589 11 6 -0.000002510 0.000001200 0.000001157 12 6 -0.000001411 -0.000000285 0.000000277 13 6 -0.000000075 -0.000000035 0.000000008 14 6 0.000000541 -0.000001108 -0.000000610 15 6 0.000001770 -0.000000852 -0.000000831 16 6 0.000000311 -0.000001497 -0.000000752 17 6 0.000000200 -0.000002633 -0.000001145 18 6 0.000000459 -0.000001486 -0.000000684 19 6 0.000001198 0.000000757 0.000000052 20 6 0.000000607 -0.000000879 -0.000000551 21 6 0.000000224 -0.000001373 -0.000000656 22 6 0.000000318 -0.000000827 -0.000000449 23 6 0.000000967 0.000000231 -0.000000178 24 6 0.000001377 0.000000771 -0.000000122 25 6 0.000001169 0.000000177 -0.000000250 26 6 -0.000000014 0.000000399 0.000000130 27 6 0.000000460 0.000001425 0.000000477 28 6 0.000000516 0.000001776 0.000000616 29 6 0.000000052 0.000001149 0.000000421 30 6 -0.000000462 0.000000078 0.000000175 31 6 -0.000000469 -0.000000278 0.000000016 32 1 -0.000002772 0.000002889 0.000001929 33 1 -0.000002561 0.000000799 0.000001009 34 1 0.000000464 0.000000566 0.000000104 35 1 0.000000132 -0.000001718 -0.000000724 36 1 0.000000041 -0.000003232 -0.000001341 37 1 -0.000000253 -0.000002222 -0.000000829 38 1 0.000000063 -0.000001239 -0.000000508 39 1 0.000001842 0.000001580 0.000000142 40 1 0.000001530 0.000000580 -0.000000172 41 1 0.000000830 0.000001974 0.000000572 42 1 0.000000102 0.000001445 0.000000558 43 1 -0.000000816 -0.000000477 0.000000024 44 1 -0.000001828 -0.000000895 0.000000134 45 1 -0.000001457 -0.000000558 0.000000189 46 1 0.000002241 -0.000000215 -0.000000693 47 1 0.000002255 -0.000001618 -0.000001274 48 1 0.000001912 -0.000000634 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000032 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 98 DE= -6.82D-12 DEPred=-2.72D-11 R= 2.51D-01 Trust test= 2.51D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00161 0.00266 0.00341 0.00406 0.00590 Eigenvalues --- 0.00724 0.00967 0.01038 0.01420 0.01637 Eigenvalues --- 0.01758 0.01811 0.01934 0.02072 0.02102 Eigenvalues --- 0.02149 0.02153 0.02170 0.02198 0.02201 Eigenvalues --- 0.02209 0.02213 0.02223 0.02233 0.02246 Eigenvalues --- 0.02258 0.02264 0.02277 0.02310 0.02397 Eigenvalues --- 0.02496 0.02777 0.02839 0.03663 0.04513 Eigenvalues --- 0.04830 0.05003 0.05152 0.05466 0.05564 Eigenvalues --- 0.05664 0.05929 0.06732 0.07025 0.07534 Eigenvalues --- 0.07722 0.08512 0.08680 0.09413 0.12608 Eigenvalues --- 0.14202 0.15374 0.15554 0.15864 0.15977 Eigenvalues --- 0.15982 0.15988 0.15993 0.15999 0.16001 Eigenvalues --- 0.16011 0.16042 0.16201 0.17651 0.18121 Eigenvalues --- 0.19226 0.19970 0.20580 0.21887 0.22019 Eigenvalues --- 0.22488 0.22894 0.23001 0.23335 0.23866 Eigenvalues --- 0.24092 0.24651 0.24805 0.24848 0.24932 Eigenvalues --- 0.25078 0.25147 0.25915 0.26512 0.26788 Eigenvalues --- 0.27836 0.29333 0.30248 0.30658 0.31065 Eigenvalues --- 0.33333 0.33817 0.34366 0.34502 0.34635 Eigenvalues --- 0.34640 0.34724 0.34984 0.35378 0.35490 Eigenvalues --- 0.35495 0.35540 0.35547 0.35561 0.35600 Eigenvalues --- 0.35760 0.36000 0.36209 0.36461 0.37794 Eigenvalues --- 0.38332 0.39513 0.39670 0.41878 0.42533 Eigenvalues --- 0.42913 0.43745 0.45756 0.45906 0.46208 Eigenvalues --- 0.46737 0.46924 0.47105 0.47254 0.47589 Eigenvalues --- 0.48088 0.49514 0.50154 0.51237 0.52648 Eigenvalues --- 0.53072 0.53601 0.54081 0.56100 0.60035 Eigenvalues --- 0.64515 0.67776 1.29515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.58544547D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60559322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86842 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92730 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12093 -0.00000 0.00000 -0.00001 -0.00001 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23920 0.00000 0.00000 -0.00001 -0.00001 1.23919 D6 -0.88043 -0.00000 0.00000 -0.00002 -0.00002 -0.88045 D7 -2.97871 0.00000 0.00000 -0.00001 -0.00001 -2.97873 D8 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D12 -3.07936 -0.00000 0.00000 -0.00000 -0.00000 -3.07936 D13 0.07107 0.00000 0.00000 -0.00000 -0.00000 0.07107 D14 -1.57114 0.00000 0.00000 0.00000 0.00000 -1.57113 D15 2.57387 0.00000 0.00000 0.00001 0.00001 2.57388 D16 0.52130 0.00000 0.00000 0.00001 0.00001 0.52131 D17 1.49399 0.00000 0.00000 0.00001 0.00001 1.49400 D18 -0.64419 0.00000 0.00000 0.00001 0.00001 -0.64418 D19 -2.69676 0.00000 0.00000 0.00001 0.00001 -2.69675 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 -0.00000 -0.00000 0.00498 D25 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D26 -0.00672 0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12764 0.00000 0.00000 0.00000 0.00000 -3.12763 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D30 0.94912 0.00000 0.00000 -0.00000 -0.00000 0.94912 D31 3.07602 -0.00000 0.00000 -0.00000 -0.00000 3.07602 D32 -1.09154 0.00000 0.00000 0.00000 0.00000 -1.09153 D33 3.06956 0.00000 0.00000 -0.00000 -0.00000 3.06956 D34 -1.08672 -0.00000 0.00000 -0.00000 -0.00000 -1.08672 D35 1.02891 0.00000 0.00000 -0.00000 -0.00000 1.02891 D36 -1.10849 0.00000 0.00000 -0.00000 -0.00000 -1.10849 D37 1.01841 0.00000 0.00000 -0.00000 -0.00000 1.01841 D38 3.13405 0.00000 0.00000 -0.00000 -0.00000 3.13405 D39 -1.01037 0.00000 0.00000 -0.00000 -0.00000 -1.01037 D40 1.11268 0.00000 0.00000 -0.00000 -0.00000 1.11268 D41 -3.10571 0.00000 0.00000 -0.00000 -0.00000 -3.10571 D42 -3.12585 0.00000 0.00000 -0.00000 -0.00000 -3.12585 D43 -1.00279 0.00000 0.00000 -0.00000 -0.00000 -1.00279 D44 1.06200 0.00000 0.00000 -0.00000 -0.00000 1.06200 D45 1.05290 0.00000 0.00000 -0.00000 -0.00000 1.05290 D46 -3.10723 -0.00000 0.00000 -0.00000 -0.00000 -3.10723 D47 -1.04244 0.00000 0.00000 -0.00000 -0.00000 -1.04244 D48 -0.02056 0.00000 0.00000 0.00000 0.00000 -0.02056 D49 -3.13069 0.00000 0.00000 -0.00000 -0.00000 -3.13069 D50 2.04839 -0.00000 0.00000 0.00000 0.00000 2.04839 D51 -1.06175 -0.00000 0.00000 0.00000 0.00000 -1.06174 D52 -2.12277 0.00000 0.00000 0.00000 0.00000 -2.12277 D53 1.05028 0.00000 0.00000 0.00000 0.00000 1.05028 D54 1.01289 0.00000 0.00000 0.00000 0.00000 1.01289 D55 3.10671 0.00000 0.00000 0.00000 0.00000 3.10671 D56 -1.08309 0.00000 0.00000 0.00000 0.00000 -1.08309 D57 -1.11980 -0.00000 0.00000 -0.00000 -0.00000 -1.11980 D58 0.97402 -0.00000 0.00000 -0.00000 -0.00000 0.97402 D59 3.06741 -0.00000 0.00000 -0.00000 -0.00000 3.06741 D60 3.09466 0.00000 0.00000 0.00000 0.00000 3.09466 D61 -1.09471 0.00000 0.00000 0.00000 0.00000 -1.09471 D62 0.99868 0.00000 0.00000 0.00000 0.00000 0.99869 D63 2.35086 0.00000 0.00000 0.00004 0.00004 2.35090 D64 -0.81314 0.00000 0.00000 0.00003 0.00003 -0.81310 D65 -1.79315 0.00000 0.00000 0.00004 0.00004 -1.79311 D66 1.32604 0.00000 0.00000 0.00003 0.00003 1.32607 D67 0.28785 0.00000 0.00000 0.00004 0.00004 0.28789 D68 -2.87614 0.00000 0.00000 0.00003 0.00003 -2.87611 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D71 3.10510 0.00000 0.00000 0.00000 0.00000 3.10510 D72 -0.02252 -0.00000 0.00000 -0.00000 -0.00000 -0.02252 D73 2.86187 0.00000 0.00000 -0.00000 -0.00000 2.86187 D74 -0.28085 0.00000 0.00000 0.00000 0.00000 -0.28085 D75 -0.29435 0.00000 0.00000 0.00000 0.00000 -0.29435 D76 2.84611 0.00000 0.00000 0.00000 0.00000 2.84611 D77 3.12918 0.00000 0.00000 0.00000 0.00000 3.12918 D78 -0.03065 0.00000 0.00000 0.00000 0.00000 -0.03065 D79 -0.01128 -0.00000 0.00000 -0.00000 -0.00000 -0.01128 D80 3.11207 0.00000 0.00000 -0.00000 -0.00000 3.11207 D81 -3.13261 -0.00000 0.00000 -0.00000 -0.00000 -3.13261 D82 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D83 0.00787 -0.00000 0.00000 -0.00000 -0.00000 0.00787 D84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11661 D88 0.01579 -0.00000 0.00000 0.00000 0.00000 0.01580 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D96 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D100 0.00420 -0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.148717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962964 7.948312 6.665645 2 9 0 -2.010528 10.803489 2.889467 3 9 0 2.351586 9.527655 -0.056470 4 8 0 1.107007 8.410732 4.443504 5 7 0 1.133756 11.171693 5.057070 6 7 0 2.183345 10.902700 5.859228 7 7 0 2.699749 12.558016 4.411455 8 7 0 -0.483232 7.355957 6.490839 9 7 0 3.712839 4.223766 12.038459 10 6 0 3.095145 11.758151 5.437194 11 6 0 1.460169 12.154682 4.198913 12 6 0 -0.086818 10.393296 5.138228 13 6 0 -0.044895 9.172975 4.183261 14 6 0 -1.330328 8.308386 4.366553 15 6 0 -1.303932 7.079804 3.447390 16 6 0 -1.463452 7.861271 5.799183 17 6 0 -2.194616 7.256416 8.036311 18 6 0 -0.876041 7.013180 7.769885 19 6 0 2.938078 4.697202 11.319819 20 6 0 0.107405 6.424091 8.696801 21 6 0 -0.143044 6.371294 10.074292 22 6 0 0.779564 5.802832 10.938211 23 6 0 1.975700 5.284886 10.427237 24 6 0 2.242327 5.339648 9.054886 25 6 0 1.310068 5.907202 8.199053 26 6 0 0.061693 9.664239 2.744580 27 6 0 1.175939 9.352368 1.966552 28 6 0 1.266821 9.841265 0.672426 29 6 0 0.287971 10.639859 0.103564 30 6 0 -0.828559 10.957002 0.870744 31 6 0 -0.919291 10.467352 2.162872 32 1 0 4.076007 11.811322 5.887862 33 1 0 0.771402 12.538904 3.458881 34 1 0 0.972245 7.973964 5.304233 35 1 0 -2.195427 8.928849 4.119153 36 1 0 -2.751097 7.052137 8.938949 37 1 0 -1.057134 6.791681 10.479502 38 1 0 0.584312 5.765100 12.003825 39 1 0 3.171244 4.936911 8.667230 40 1 0 1.505674 5.947065 7.133789 41 1 0 1.965945 8.735299 2.374554 42 1 0 0.401515 11.001134 -0.911380 43 1 0 -1.627580 11.577902 0.483167 44 1 0 -0.935370 11.038201 4.904213 45 1 0 -0.170924 10.053448 6.171987 46 1 0 -0.416199 6.479057 3.655976 47 1 0 -2.191972 6.465900 3.611656 48 1 0 -1.283460 7.386415 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828943 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660087 4.226031 4.800652 0.000000 5 N 5.455347 3.836743 5.507654 2.828442 0.000000 6 N 5.988590 5.139834 6.075734 3.061485 1.348130 7 N 7.641797 5.251811 5.409867 4.442727 2.188846 8 N 2.555487 5.214210 7.457862 2.798748 4.385223 9 N 9.343754 12.639373 13.276729 9.055628 10.181608 10 C 7.261174 5.785342 5.975645 4.018125 2.082180 11 C 6.583497 3.947925 5.079781 3.768517 1.345083 12 C 4.072244 2.987615 5.803450 2.416283 1.449926 13 C 4.022084 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882707 2.440696 3.840188 15 C 3.723421 3.830977 5.624217 2.928521 5.027618 16 C 1.734033 4.174013 7.184707 2.957538 4.272600 17 C 1.716917 6.253449 9.556128 5.014122 5.939977 18 C 2.539502 6.282674 8.831308 4.117092 5.356480 19 C 8.188611 11.525896 12.373245 8.026633 9.186764 20 C 3.984471 7.575612 9.554486 4.799634 6.069659 21 C 4.696575 8.646015 10.900373 6.117819 7.060210 22 C 6.071608 9.877928 11.714460 7.006396 7.971069 23 C 6.755281 10.156917 11.315939 6.806658 8.012619 24 C 6.293542 9.271070 10.028367 5.655560 7.157109 25 C 4.977577 7.949320 9.074475 4.518080 6.133352 26 C 5.240964 2.369173 3.620518 2.355908 2.961308 27 C 6.417427 3.620924 2.346378 2.650796 3.586505 28 C 7.575819 4.072120 1.344007 4.036458 4.583977 29 C 7.802173 3.615401 2.349706 4.947212 5.053258 30 C 6.869409 2.344324 3.607781 4.795260 4.628401 31 C 5.549516 1.353413 4.062899 3.679246 3.617662 32 H 8.066902 6.859447 6.597260 4.739742 3.123490 33 H 6.730703 3.327917 4.891043 4.257220 2.134192 34 H 4.164129 4.768044 5.749232 0.974567 3.211331 35 H 2.834640 2.249576 6.202397 3.358529 4.122316 36 H 2.452739 7.156628 10.634054 6.077809 6.865261 37 H 4.417635 8.637836 11.406649 6.613479 7.306660 38 H 6.770949 10.732664 12.756597 8.026894 8.819894 39 H 7.120632 9.728825 9.891901 5.845371 7.487130 40 H 4.918626 7.345938 8.076881 3.669636 5.634520 41 H 6.582322 4.511638 2.585811 2.263553 3.718123 42 H 8.834633 4.505934 2.589361 5.990215 6.015618 43 H 7.292476 2.556686 4.508712 5.761354 5.358224 44 H 4.094044 2.295703 6.139560 3.359636 2.079054 45 H 3.531399 3.836879 6.740415 2.705416 2.048341 46 H 4.207474 4.672273 5.544081 2.582968 5.136755 47 H 3.481210 4.401041 6.593437 3.918878 5.940890 48 H 4.619407 3.527801 4.881479 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482070 6.443339 0.000000 9 N 9.226614 11.342718 7.628481 0.000000 10 C 1.319579 1.359508 5.770118 10.036195 0.000000 11 C 2.201611 1.320761 5.661934 11.376838 2.088952 12 C 2.435769 3.602661 3.348452 10.005683 3.475211 13 C 3.281138 4.363903 2.969614 10.015956 4.256211 14 C 4.615674 5.856867 2.477354 10.048672 5.712439 15 C 5.708993 6.853444 3.164236 10.350431 6.722955 16 C 4.749003 6.427865 1.301753 8.885607 6.008121 17 C 6.099313 8.074736 2.308079 7.753205 7.416374 18 C 5.304604 7.403414 1.381215 6.859983 6.612603 19 C 8.300354 10.467793 6.487942 1.157946 9.191678 20 C 5.693794 7.918932 2.466475 5.385839 6.928479 21 C 6.611542 8.855774 3.731813 4.830907 7.810684 22 C 7.333166 9.587396 4.877087 3.508290 8.431425 23 C 7.243594 9.466377 5.082412 2.596086 8.249657 24 C 6.415860 8.595087 4.250708 3.508462 7.417020 25 C 5.585015 7.778846 2.869288 4.832008 6.711779 26 C 3.966892 4.255791 4.433910 11.371271 4.564698 27 C 4.309446 4.309957 5.216098 11.583684 4.638588 28 C 5.373042 4.838839 6.564554 12.912243 5.451627 29 C 6.065410 5.296596 7.223298 13.976326 6.130123 30 C 5.827477 5.248699 6.683729 13.808643 6.073693 31 C 4.845506 4.745993 5.348104 12.568461 5.338823 32 H 2.099663 2.152073 6.403165 9.774084 1.080750 33 H 3.229925 2.150880 6.134315 12.304582 3.150092 34 H 3.217496 4.979444 1.976962 8.180748 4.341020 35 H 5.108581 6.100741 3.321218 10.943529 6.142665 36 H 6.975688 8.973551 3.350934 7.706433 8.281751 37 H 6.981985 9.175292 4.069055 5.637125 8.205615 38 H 8.167491 10.404944 5.836394 3.487778 9.238051 39 H 6.667192 8.741577 4.893226 3.488135 7.547731 40 H 5.161595 7.248558 2.520736 5.647754 6.258880 41 H 4.109482 4.393245 4.984461 10.807250 4.448875 42 H 7.001839 6.003194 8.298369 14.986524 6.937802 43 H 6.624280 5.926031 7.431451 14.701298 6.846824 44 H 3.264476 3.970735 4.034939 10.905954 4.128855 45 H 2.522227 4.196796 2.734165 9.136974 3.756746 46 H 5.583957 6.872673 2.968147 9.612561 6.585674 47 H 6.624211 7.853821 3.464345 10.531143 7.700267 48 H 6.029487 6.830852 4.169257 11.308423 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956880 2.518745 1.506673 2.483358 17 C 7.216377 4.762533 4.810457 3.914174 4.677896 18 C 6.681675 4.355879 4.268418 3.669688 4.344134 19 C 10.416599 8.933507 8.936506 8.922323 9.254544 20 C 7.409497 5.334394 5.286928 4.936466 5.475231 21 C 8.398688 6.367448 6.524055 6.143310 6.765019 22 C 9.285869 7.447334 7.593876 7.342761 7.879341 23 C 9.287190 7.636979 7.628058 7.536794 7.918079 24 C 8.404579 6.804740 6.607459 6.599829 6.859163 25 C 7.419883 5.607583 5.350494 5.236930 5.548540 26 C 3.205172 2.506617 1.523976 2.531176 3.006356 27 C 3.594049 3.568979 2.537009 3.623710 3.675212 28 C 4.222013 4.698986 3.806990 4.768802 4.683466 29 C 4.521130 5.054612 4.348157 5.121301 5.137053 30 C 4.213006 4.367993 3.843130 4.414478 4.679503 31 C 3.557299 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181542 6.619169 7.568812 33 H 1.081515 2.856638 3.538439 4.810241 5.840284 34 H 4.351806 2.646194 1.931005 2.508570 3.070565 35 H 4.876038 2.762128 2.165293 1.092967 2.159860 36 H 8.138714 5.719021 5.868394 4.950106 5.679109 37 H 8.633910 6.514780 6.807191 6.304220 7.042339 38 H 10.124749 8.307047 8.553989 8.274181 8.860389 39 H 8.659669 7.269179 6.956563 7.080030 7.201800 40 H 6.866592 5.127111 4.638575 4.612629 4.771428 41 H 3.908488 3.821084 2.739792 3.875014 3.818866 42 H 5.344765 6.099647 5.431097 6.173066 6.106083 43 H 4.865556 5.044485 4.688204 5.085152 5.396689 44 H 2.735432 1.091195 2.189014 2.810153 4.234038 45 H 3.311899 1.091434 2.178565 2.765692 4.189235 46 H 6.002355 4.198433 2.770035 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861005 6.236261 5.758572 10.318904 6.777137 27 C 4.886596 7.252285 6.584915 10.595249 7.417063 28 C 6.136644 8.537552 7.934977 11.942423 8.798405 29 C 6.574808 8.974374 8.560386 12.966981 9.573350 30 C 5.854584 8.179596 7.946958 12.749738 9.092331 31 C 4.506720 6.814239 6.585725 11.490152 7.752051 32 H 6.804144 8.042619 7.147514 9.022845 7.256872 33 H 5.687868 7.593077 7.199477 11.312875 8.078839 34 H 2.488030 4.243599 3.227802 7.126636 3.828782 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818144 2.734782 2.724680 4.588539 2.160855 38 H 6.861840 5.068297 4.649363 2.673665 3.405600 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027542 2.685849 4.597476 2.150748 41 H 4.924711 7.180032 6.336575 9.862507 6.983314 42 H 7.639927 10.041114 9.638480 13.991995 10.646735 43 H 6.488475 8.720479 8.631209 13.624327 9.850671 44 H 3.342563 5.069284 4.941295 9.816918 6.063095 45 H 2.572013 3.923572 3.506237 8.053287 4.429941 46 H 2.756917 4.791075 4.173847 8.553401 5.068245 47 H 2.695009 4.494719 4.395687 9.426637 5.581002 48 H 3.437686 5.711742 5.399021 10.228904 6.520752 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038040 9.086330 9.047948 7.954698 6.739811 27 C 8.738534 9.656448 9.421635 8.214840 7.122586 28 C 10.120450 11.042314 10.789784 9.564612 8.492870 29 C 10.854577 11.875524 11.751697 10.584796 9.432903 30 C 10.305530 11.423897 11.461384 10.390630 9.153050 31 C 8.942640 10.082184 10.175394 9.153635 7.886729 32 H 8.057325 8.513196 8.222626 7.434715 6.917417 33 H 9.090616 10.065541 10.130602 9.236243 8.169387 34 H 5.154211 6.040915 5.872242 4.756063 3.572900 35 H 6.798312 8.069827 8.394563 7.545693 6.169638 36 H 2.924806 4.245394 5.261253 5.280184 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129244 8.760773 7.498912 6.507926 42 H 11.933857 12.945195 12.795224 11.608939 10.477290 43 H 11.013732 12.184158 12.307323 11.285671 10.016063 44 H 7.009816 8.170632 8.489921 7.733004 6.498086 45 H 5.365353 6.456628 6.741982 6.029494 4.847029 46 H 6.425030 7.410674 7.279918 6.124888 4.893523 47 H 6.780319 7.933983 8.075669 7.110570 5.798331 48 H 7.825463 8.926271 8.915589 7.805026 6.523236 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532170 5.462007 6.242870 7.012820 7.067964 33 H 3.045918 3.541851 3.909864 3.885644 3.429394 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287322 8.326283 9.605118 10.008581 9.167336 37 H 8.326607 9.165918 10.529933 11.147999 10.475227 38 H 10.060319 10.675456 12.061573 12.863409 12.365174 39 H 8.191137 8.269014 9.570601 10.685188 10.631327 40 H 5.930229 6.197189 7.547918 8.539858 8.353074 41 H 2.150819 1.082289 2.146898 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991179 4.918366 4.970057 4.035700 45 H 3.457270 4.471156 5.688349 6.113936 5.417755 46 H 3.347299 3.693910 4.799851 5.516136 5.289570 47 H 4.007518 4.730845 5.656449 5.989888 5.435208 48 H 2.667808 3.178177 3.938529 4.280688 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434302 4.969837 4.927915 0.000000 35 H 2.796882 7.125158 4.719167 3.514308 0.000000 36 H 7.806050 8.863877 8.517262 5.284335 5.202042 37 H 9.093728 8.522270 9.255444 5.683272 6.805677 38 H 11.009829 9.281903 10.905755 7.064991 8.938920 39 H 9.467044 7.470007 9.522418 5.036768 8.088370 40 H 7.143071 6.522917 7.582642 2.782111 5.628251 41 H 3.371854 5.124218 4.131599 3.185921 4.516426 42 H 3.388285 7.770971 4.647659 6.937098 6.028659 43 H 2.134573 7.861051 3.941258 6.556686 4.534350 44 H 2.800192 5.165190 2.693356 3.631606 2.579424 45 H 4.099314 4.605136 3.798213 2.526675 3.094747 46 H 4.288235 7.320812 6.178268 2.622837 3.062951 47 H 4.441881 8.546474 6.759165 3.892472 2.514693 48 H 3.111374 7.776527 5.647434 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304485 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294611 4.960210 4.302439 0.000000 40 H 4.753933 4.298273 4.959765 2.479107 0.000000 41 H 8.256803 8.866051 10.171227 7.448374 5.535018 42 H 11.070795 12.231081 13.937431 11.670302 9.564911 43 H 9.656349 11.097749 13.092237 11.580602 9.260366 44 H 5.955222 7.009395 8.973267 8.261375 6.070368 45 H 4.829206 5.475324 7.278093 6.601157 4.538548 46 H 5.804307 6.860689 8.437852 6.353001 4.008965 47 H 5.388538 6.968594 8.867208 7.527331 5.132952 48 H 6.710727 8.105309 9.917954 8.070471 5.680424 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552387 7.169371 6.066999 1.778024 0.000000 46 H 3.522397 6.479087 6.126368 4.755358 4.377984 47 H 4.895801 6.910309 6.019846 4.914844 4.848755 48 H 3.518342 5.183180 4.621495 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866589421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000030 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2008. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3501 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2008. Iteration 1 A^-1*A deviation from orthogonality is 4.38D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000174 -0.000002876 -0.000001180 2 9 -0.000001069 -0.000001303 -0.000000213 3 9 0.000000914 0.000002840 0.000000971 4 8 0.000000331 0.000000959 0.000000177 5 7 -0.000002329 0.000000761 0.000000713 6 7 -0.000001787 0.000001348 0.000001400 7 7 -0.000003178 0.000001978 0.000001602 8 7 0.000000658 -0.000000964 -0.000000692 9 7 0.000001302 0.000001221 0.000000164 10 6 -0.000002532 0.000002280 0.000001574 11 6 -0.000002148 0.000001405 0.000000974 12 6 -0.000001465 -0.000000249 0.000000251 13 6 0.000000081 -0.000000231 0.000000098 14 6 0.000000474 -0.000001164 -0.000000543 15 6 0.000001831 -0.000000905 -0.000000925 16 6 0.000000284 -0.000001337 -0.000000831 17 6 0.000000234 -0.000002524 -0.000001127 18 6 0.000000347 -0.000001527 -0.000000474 19 6 0.000001151 0.000000828 0.000000027 20 6 0.000000650 -0.000000891 -0.000000565 21 6 0.000000249 -0.000001365 -0.000000608 22 6 0.000000361 -0.000000823 -0.000000434 23 6 0.000000940 0.000000237 -0.000000153 24 6 0.000001385 0.000000717 -0.000000121 25 6 0.000001184 0.000000170 -0.000000239 26 6 -0.000000023 0.000000318 0.000000238 27 6 0.000000492 0.000001475 0.000000418 28 6 0.000000568 0.000001838 0.000000424 29 6 0.000000057 0.000001055 0.000000566 30 6 -0.000000436 0.000000067 0.000000083 31 6 -0.000000436 -0.000000247 -0.000000102 32 1 -0.000002805 0.000002879 0.000001961 33 1 -0.000002547 0.000000717 0.000001117 34 1 0.000000485 0.000000518 0.000000107 35 1 0.000000128 -0.000001715 -0.000000741 36 1 0.000000034 -0.000003209 -0.000001344 37 1 -0.000000243 -0.000002194 -0.000000833 38 1 0.000000081 -0.000001214 -0.000000530 39 1 0.000001815 0.000001540 0.000000145 40 1 0.000001517 0.000000556 -0.000000187 41 1 0.000000850 0.000001981 0.000000599 42 1 0.000000098 0.000001437 0.000000572 43 1 -0.000000817 -0.000000502 0.000000031 44 1 -0.000001811 -0.000000885 0.000000160 45 1 -0.000001451 -0.000000581 0.000000176 46 1 0.000002226 -0.000000202 -0.000000679 47 1 0.000002269 -0.000001604 -0.000001268 48 1 0.000001904 -0.000000612 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003209 RMS 0.000001227 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 0.000000069 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 99 DE= -1.05D-11 DEPred=-1.15D-11 R= 9.11D-01 Trust test= 9.11D-01 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00262 0.00264 0.00369 0.00607 Eigenvalues --- 0.00725 0.00920 0.00990 0.01366 0.01637 Eigenvalues --- 0.01777 0.01815 0.01937 0.02069 0.02102 Eigenvalues --- 0.02149 0.02154 0.02171 0.02199 0.02202 Eigenvalues --- 0.02209 0.02212 0.02223 0.02233 0.02249 Eigenvalues --- 0.02257 0.02259 0.02272 0.02305 0.02402 Eigenvalues --- 0.02495 0.02821 0.02884 0.03649 0.04523 Eigenvalues --- 0.04879 0.04956 0.05144 0.05487 0.05569 Eigenvalues --- 0.05664 0.05930 0.06745 0.07147 0.07417 Eigenvalues --- 0.07718 0.08517 0.08666 0.09392 0.12605 Eigenvalues --- 0.14499 0.15479 0.15506 0.15890 0.15976 Eigenvalues --- 0.15985 0.15988 0.15998 0.16001 0.16002 Eigenvalues --- 0.16010 0.16056 0.16223 0.17693 0.18131 Eigenvalues --- 0.19159 0.19894 0.20532 0.21991 0.22031 Eigenvalues --- 0.22483 0.22894 0.23049 0.23315 0.23880 Eigenvalues --- 0.24087 0.24666 0.24790 0.24878 0.24924 Eigenvalues --- 0.25080 0.25189 0.25914 0.26544 0.26784 Eigenvalues --- 0.27763 0.29338 0.30190 0.30659 0.31008 Eigenvalues --- 0.33342 0.33883 0.34349 0.34508 0.34631 Eigenvalues --- 0.34636 0.34725 0.34987 0.35378 0.35491 Eigenvalues --- 0.35495 0.35533 0.35554 0.35585 0.35598 Eigenvalues --- 0.35757 0.36008 0.36196 0.36531 0.37470 Eigenvalues --- 0.38530 0.39456 0.39760 0.41898 0.42539 Eigenvalues --- 0.43035 0.43781 0.45784 0.45904 0.46203 Eigenvalues --- 0.46639 0.46853 0.47097 0.47303 0.47641 Eigenvalues --- 0.48084 0.49428 0.50115 0.50972 0.52579 Eigenvalues --- 0.52970 0.53618 0.54158 0.56116 0.60035 Eigenvalues --- 0.64719 0.68387 1.29649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.07225507D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32647 0.67353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 -0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 -0.00000 0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 -0.00000 0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R39 2.64388 0.00000 -0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 -0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 0.00000 -0.00000 1.91400 A4 2.11177 0.00000 -0.00000 0.00000 0.00000 2.11177 A5 2.25535 -0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 -0.00000 0.00000 -0.00000 1.95434 A9 2.00618 0.00000 -0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 -0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 -0.00000 0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 -0.00000 0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 0.00000 1.91077 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 -0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 0.00000 1.91772 A34 1.92409 0.00000 -0.00000 0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89979 0.00000 -0.00000 0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 -0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 -0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 0.00000 2.11061 A49 2.09080 -0.00000 -0.00000 0.00000 -0.00000 2.09080 A50 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 -0.00000 0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 -0.00000 0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 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D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 -0.00000 0.00000 3.13979 D117 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 -0.00000 0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 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=-2.563907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962952 7.948347 6.665658 2 9 0 -2.010532 10.803478 2.889457 3 9 0 2.351598 9.527656 -0.056462 4 8 0 1.107012 8.410745 4.443513 5 7 0 1.133742 11.171710 5.057065 6 7 0 2.183333 10.902729 5.859228 7 7 0 2.699728 12.558039 4.411444 8 7 0 -0.483229 7.355953 6.490840 9 7 0 3.712826 4.223718 12.038447 10 6 0 3.095127 11.758183 5.437189 11 6 0 1.460151 12.154696 4.198902 12 6 0 -0.086825 10.393305 5.138226 13 6 0 -0.044893 9.172980 4.183263 14 6 0 -1.330322 8.308385 4.366555 15 6 0 -1.303915 7.079798 3.447398 16 6 0 -1.463447 7.861277 5.799187 17 6 0 -2.194606 7.256447 8.036324 18 6 0 -0.876036 7.013189 7.769891 19 6 0 2.938068 4.697164 11.319810 20 6 0 0.107406 6.424089 8.696804 21 6 0 -0.143034 6.371302 10.074296 22 6 0 0.779570 5.802829 10.938212 23 6 0 1.975694 5.284860 10.427232 24 6 0 2.242313 5.339611 9.054879 25 6 0 1.310057 5.907177 8.199050 26 6 0 0.061696 9.664239 2.744581 27 6 0 1.175946 9.352372 1.966557 28 6 0 1.266829 9.841263 0.672429 29 6 0 0.287975 10.639849 0.103561 30 6 0 -0.828559 10.956988 0.870737 31 6 0 -0.919291 10.467343 2.162866 32 1 0 4.075989 11.811363 5.887859 33 1 0 0.771382 12.538908 3.458867 34 1 0 0.972248 7.973972 5.304239 35 1 0 -2.195423 8.928842 4.119150 36 1 0 -2.751084 7.052181 8.938966 37 1 0 -1.057114 6.791706 10.479511 38 1 0 0.584324 5.765105 12.003827 39 1 0 3.171221 4.936857 8.667218 40 1 0 1.505657 5.947032 7.133785 41 1 0 1.965955 8.735309 2.374563 42 1 0 0.401520 11.001120 -0.911384 43 1 0 -1.627582 11.577882 0.483155 44 1 0 -0.935383 11.038202 4.904208 45 1 0 -0.170930 10.053459 6.171986 46 1 0 -0.416179 6.479057 3.655990 47 1 0 -2.191952 6.465889 3.611665 48 1 0 -1.283442 7.386404 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828931 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660081 4.226031 4.800652 0.000000 5 N 5.455323 3.836741 5.507653 2.828443 0.000000 6 N 5.988568 5.139833 6.075732 3.061486 1.348130 7 N 7.641773 5.251807 5.409861 4.442727 2.188846 8 N 2.555487 5.214215 7.457862 2.798750 4.385237 9 N 9.343753 12.639386 13.276729 9.055633 10.181648 10 C 7.261151 5.785339 5.975641 4.018126 2.082180 11 C 6.583472 3.947921 5.079777 3.768516 1.345083 12 C 4.072220 2.987616 5.803450 2.416282 1.449926 13 C 4.022074 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723436 3.830978 5.624218 2.928521 5.027618 16 C 1.734033 4.174012 7.184707 2.957538 4.272599 17 C 1.716917 6.253443 9.556126 5.014118 5.939963 18 C 2.539502 6.282675 8.831306 4.117091 5.356485 19 C 8.188611 11.525908 12.373245 8.026638 9.186801 20 C 3.984471 7.575617 9.554485 4.799635 6.069676 21 C 4.696575 8.646019 10.900368 6.117816 7.060218 22 C 6.071608 9.877935 11.714456 7.006394 7.971086 23 C 6.755281 10.156928 11.315938 6.806663 8.012650 24 C 6.293541 9.271082 10.028370 5.655570 7.157151 25 C 4.977577 7.949330 9.074478 4.518090 6.133389 26 C 5.240957 2.369173 3.620518 2.355908 2.961307 27 C 6.417423 3.620924 2.346378 2.650796 3.586504 28 C 7.575815 4.072120 1.344007 4.036458 4.583976 29 C 7.802168 3.615401 2.349706 4.947212 5.053256 30 C 6.869401 2.344325 3.607781 4.795260 4.628399 31 C 5.549507 1.353413 4.062899 3.679246 3.617660 32 H 8.066880 6.859444 6.597256 4.739743 3.123490 33 H 6.730678 3.327911 4.891039 4.257219 2.134192 34 H 4.164122 4.768044 5.749231 0.974567 3.211339 35 H 2.834639 2.249575 6.202396 3.358529 4.122316 36 H 2.452739 7.156619 10.634052 6.077804 6.865242 37 H 4.417636 8.637837 11.406641 6.613471 7.306654 38 H 6.770949 10.732670 12.756591 8.026890 8.819905 39 H 7.120631 9.728840 9.891907 5.845387 7.487183 40 H 4.918625 7.345949 8.076889 3.669654 5.634566 41 H 6.582319 4.511638 2.585811 2.263553 3.718123 42 H 8.834629 4.505934 2.589361 5.990215 6.015616 43 H 7.292468 2.556686 4.508712 5.761354 5.358222 44 H 4.094014 2.295705 6.139563 3.359635 2.079055 45 H 3.531373 3.836881 6.740414 2.705414 2.048341 46 H 4.207489 4.672274 5.544082 2.582967 5.136755 47 H 3.481234 4.401042 6.593438 3.918877 5.940890 48 H 4.619419 3.527802 4.881480 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482087 6.443353 0.000000 9 N 9.226662 11.342771 7.628481 0.000000 10 C 1.319579 1.359508 5.770134 10.036251 0.000000 11 C 2.201611 1.320761 5.661946 11.376881 2.088952 12 C 2.435770 3.602661 3.348463 10.005709 3.475211 13 C 3.281139 4.363901 2.969619 10.015965 4.256211 14 C 4.615675 5.856866 2.477353 10.048670 5.712439 15 C 5.708994 6.853442 3.164225 10.350411 6.722955 16 C 4.749003 6.427863 1.301753 8.885606 6.008121 17 C 6.099300 8.074722 2.308079 7.753205 7.416361 18 C 5.304610 7.403419 1.381215 6.859983 6.612610 19 C 8.300399 10.467841 6.487942 1.157946 9.191730 20 C 5.693814 7.918951 2.466475 5.385839 6.928501 21 C 6.611552 8.855784 3.731813 4.830907 7.810694 22 C 7.333186 9.587417 4.877087 3.508290 8.431448 23 C 7.243633 9.466417 5.082412 2.596086 8.249701 24 C 6.415913 8.595139 4.250708 3.508462 7.417078 25 C 5.585062 7.778889 2.869288 4.832008 6.711827 26 C 3.966891 4.255788 4.433913 11.371278 4.564696 27 C 4.309445 4.309952 5.216099 11.583688 4.638585 28 C 5.373041 4.838833 6.564555 12.912246 5.451623 29 C 6.065408 5.296589 7.223299 13.976331 6.130118 30 C 5.827476 5.248693 6.683731 13.808652 6.073690 31 C 4.845505 4.745989 5.348107 12.568471 5.338820 32 H 2.099663 2.152073 6.403181 9.774149 1.080750 33 H 3.229925 2.150880 6.134324 12.304621 3.150092 34 H 3.217508 4.979452 1.976963 8.180754 4.341030 35 H 5.108581 6.100739 3.321220 10.943531 6.142664 36 H 6.975670 8.973532 3.350934 7.706433 8.281732 37 H 6.981978 9.175287 4.069056 5.637125 8.205609 38 H 8.167503 10.404959 5.836394 3.487778 9.238066 39 H 6.667261 8.741644 4.893225 3.488135 7.547806 40 H 5.161654 7.248610 2.520735 5.647754 6.258940 41 H 4.109482 4.393241 4.984462 10.807251 4.448873 42 H 7.001837 6.003187 8.298370 14.986529 6.937798 43 H 6.624278 5.926026 7.431454 14.701308 6.846820 44 H 3.264475 3.970736 4.034948 10.905981 4.128856 45 H 2.522227 4.196797 2.734179 9.137002 3.756746 46 H 5.583958 6.872671 2.968133 9.612535 6.585674 47 H 6.624213 7.853819 3.464331 10.531115 7.700267 48 H 6.029488 6.830849 4.169248 11.308403 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827470 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956877 2.518744 1.506673 2.483359 17 C 7.216363 4.762519 4.810451 3.914174 4.677902 18 C 6.681678 4.355881 4.268418 3.669687 4.344129 19 C 10.416638 8.933532 8.936514 8.922322 9.254525 20 C 7.409514 5.334405 5.286931 4.936465 5.475220 21 C 8.398697 6.367453 6.524056 6.143310 6.765012 22 C 9.285887 7.447345 7.593878 7.342760 7.879330 23 C 9.287223 7.637001 7.628066 7.536793 7.918062 24 C 8.404622 6.804769 6.607471 6.599827 6.859142 25 C 7.419919 5.607608 5.350505 5.236928 5.548521 26 C 3.205169 2.506618 1.523976 2.531176 3.006356 27 C 3.594045 3.568980 2.537009 3.623711 3.675213 28 C 4.222009 4.698986 3.806990 4.768802 4.683468 29 C 4.521125 5.054612 4.348157 5.121301 5.137054 30 C 4.213002 4.367994 3.843130 4.414478 4.679503 31 C 3.557295 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181542 6.619170 7.568812 33 H 1.081515 2.856638 3.538436 4.810238 5.840280 34 H 4.351812 2.646199 1.931005 2.508567 3.070557 35 H 4.876035 2.762129 2.165293 1.092967 2.159861 36 H 8.138695 5.719004 5.868387 4.950106 5.679117 37 H 8.633906 6.514776 6.807187 6.304219 7.042337 38 H 10.124762 8.307055 8.553990 8.274181 8.860380 39 H 8.659723 7.269214 6.956578 7.080028 7.201774 40 H 6.866636 5.127143 4.638590 4.612627 4.771404 41 H 3.908485 3.821084 2.739792 3.875014 3.818866 42 H 5.344760 6.099647 5.431097 6.173065 6.106084 43 H 4.865551 5.044486 4.688204 5.085152 5.396689 44 H 2.735433 1.091195 2.189015 2.810151 4.234037 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002353 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861004 6.236257 5.758572 10.318910 6.777139 27 C 4.886595 7.252281 6.584914 10.595253 7.417064 28 C 6.136644 8.537549 7.934976 11.942426 8.798405 29 C 6.574807 8.974371 8.560385 12.966986 9.573351 30 C 5.854582 8.179592 7.946958 12.749746 9.092334 31 C 4.506719 6.814234 6.585725 11.490161 7.752054 32 H 6.804145 8.042606 7.147522 9.022904 7.256896 33 H 5.687864 7.593062 7.199479 11.312909 8.078853 34 H 2.488028 4.243594 3.227801 7.126642 3.828784 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734782 2.724680 4.588539 2.160855 38 H 6.861841 5.068297 4.649363 2.673666 3.405600 39 H 6.185303 5.879678 4.636446 2.673585 3.405832 40 H 3.776382 4.027541 2.685848 4.597476 2.150748 41 H 4.924710 7.180029 6.336574 9.862508 6.983313 42 H 7.639926 10.041111 9.638479 13.992000 10.646736 43 H 6.488473 8.720474 8.631209 13.624336 9.850675 44 H 3.342558 5.069267 4.941295 9.816942 6.063104 45 H 2.572011 3.923556 3.506240 8.053314 4.429955 46 H 2.756918 4.791081 4.173840 8.553377 5.068231 47 H 2.695010 4.494729 4.395681 9.426611 5.580988 48 H 3.437686 5.711747 5.399017 10.228885 6.520742 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038039 9.086332 9.047954 7.954707 6.739819 27 C 8.738531 9.656446 9.421638 8.214846 7.122592 28 C 10.120447 11.042313 10.789786 9.564618 8.492875 29 C 10.854576 11.875524 11.751701 10.584802 9.432909 30 C 10.305531 11.423900 11.461390 10.390638 9.153057 31 C 8.942642 10.082188 10.175402 9.153645 7.886737 32 H 8.057337 8.513221 8.222675 7.434780 6.917470 33 H 9.090623 10.065557 10.130631 9.236280 8.169417 34 H 5.154207 6.040914 5.872247 4.756073 3.572910 35 H 6.798315 8.069829 8.394565 7.545694 6.169638 36 H 2.924807 4.245395 5.261254 5.280184 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325998 9.129240 8.760774 7.498917 6.507932 42 H 11.933856 12.945195 12.795228 11.608945 10.477295 43 H 11.013735 12.184163 12.307331 11.285680 10.016070 44 H 7.009821 8.170643 8.489942 7.733031 6.498108 45 H 5.365360 6.456641 6.742006 6.029525 4.847057 46 H 6.425019 7.410658 7.279895 6.124861 4.893499 47 H 6.780310 7.933970 8.075645 7.110541 5.798304 48 H 7.825456 8.926260 8.915573 7.805006 6.523219 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532168 5.462004 6.242866 7.012816 7.067960 33 H 3.045913 3.541847 3.909859 3.885638 3.429388 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969868 5.021928 4.066188 36 H 7.287316 8.326279 9.605115 10.008577 9.167330 37 H 8.326603 9.165912 10.529927 11.147995 10.475225 38 H 10.060319 10.675453 12.061570 12.863408 12.365176 39 H 8.191149 8.269024 9.570610 10.685197 10.631338 40 H 5.930241 6.197200 7.547926 8.539866 8.353083 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991181 4.918369 4.970060 4.035703 45 H 3.457270 4.471155 5.688348 6.113937 5.417756 46 H 3.347299 3.693911 4.799852 5.516137 5.289571 47 H 4.007518 4.730845 5.656450 5.989889 5.435209 48 H 2.667809 3.178178 3.938530 4.280690 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434302 4.969848 4.927919 0.000000 35 H 2.796881 7.125157 4.719162 3.514307 0.000000 36 H 7.806044 8.863858 8.517243 5.284329 5.202042 37 H 9.093727 8.522263 9.255440 5.683265 6.805680 38 H 11.009832 9.281919 10.905767 7.064988 8.938924 39 H 9.467056 7.470092 9.522465 5.036783 8.088370 40 H 7.143081 6.522983 7.582678 2.782130 5.628251 41 H 3.371854 5.124216 4.131596 3.185920 4.516426 42 H 3.388285 7.770966 4.647654 6.937097 6.028658 43 H 2.134573 7.861047 3.941252 6.556686 4.534348 44 H 2.800195 5.165190 2.693358 3.631609 2.579423 45 H 4.099315 4.605135 3.798214 2.526679 3.094749 46 H 4.288235 7.320812 6.178265 2.622827 3.062951 47 H 4.441882 8.546474 6.759161 3.892464 2.514694 48 H 3.111375 7.776526 5.647430 3.724582 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304487 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294611 4.960210 4.302439 0.000000 40 H 4.753933 4.298273 4.959765 2.479108 0.000000 41 H 8.256800 8.866042 10.171221 7.448383 5.535029 42 H 11.070791 12.231077 13.937430 11.670311 9.564918 43 H 9.656343 11.097749 13.092241 11.580614 9.260374 44 H 5.955200 7.009390 8.973275 8.261408 6.070395 45 H 4.829186 5.475319 7.278101 6.601195 4.538583 46 H 5.804316 6.860684 8.437838 6.352970 4.008935 47 H 5.388552 6.968595 8.867197 7.527295 5.132918 48 H 6.710735 8.105307 9.917946 8.070447 5.680402 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507339 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522398 6.479088 6.126368 4.755357 4.377982 47 H 4.895802 6.910310 6.019847 4.914843 4.848755 48 H 3.518342 5.183181 4.621496 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864496021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000021 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2350 1317. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000063 -0.000002963 -0.000001220 2 9 -0.000000959 -0.000001299 -0.000000253 3 9 0.000000979 0.000002802 0.000000867 4 8 0.000000379 0.000000821 0.000000209 5 7 -0.000001901 0.000000709 0.000000898 6 7 -0.000002130 0.000001436 0.000000954 7 7 -0.000002816 0.000002225 0.000001571 8 7 0.000000618 -0.000000771 -0.000000380 9 7 0.000001312 0.000001319 0.000000184 10 6 -0.000002556 0.000002068 0.000001708 11 6 -0.000002643 0.000001111 0.000001277 12 6 -0.000001349 -0.000000193 0.000000279 13 6 -0.000000065 0.000000007 0.000000022 14 6 0.000000544 -0.000001074 -0.000000636 15 6 0.000001832 -0.000000879 -0.000000851 16 6 0.000000515 -0.000001564 -0.000000659 17 6 0.000000207 -0.000002666 -0.000001115 18 6 0.000000509 -0.000001445 -0.000000870 19 6 0.000001098 0.000000784 -0.000000029 20 6 0.000000594 -0.000000895 -0.000000548 21 6 0.000000193 -0.000001433 -0.000000656 22 6 0.000000400 -0.000000875 -0.000000448 23 6 0.000001008 0.000000235 -0.000000162 24 6 0.000001393 0.000000792 -0.000000044 25 6 0.000001181 0.000000216 -0.000000237 26 6 -0.000000043 0.000000358 0.000000167 27 6 0.000000455 0.000001415 0.000000457 28 6 0.000000529 0.000001777 0.000000594 29 6 0.000000058 0.000001140 0.000000451 30 6 -0.000000441 0.000000092 0.000000169 31 6 -0.000000484 -0.000000287 0.000000014 32 1 -0.000002724 0.000002905 0.000001927 33 1 -0.000002566 0.000000813 0.000001020 34 1 0.000000497 0.000000534 0.000000098 35 1 0.000000092 -0.000001711 -0.000000744 36 1 0.000000017 -0.000003246 -0.000001336 37 1 -0.000000276 -0.000002249 -0.000000833 38 1 0.000000053 -0.000001255 -0.000000521 39 1 0.000001839 0.000001618 0.000000151 40 1 0.000001529 0.000000595 -0.000000166 41 1 0.000000829 0.000001960 0.000000566 42 1 0.000000102 0.000001451 0.000000561 43 1 -0.000000804 -0.000000466 0.000000030 44 1 -0.000001828 -0.000000901 0.000000123 45 1 -0.000001468 -0.000000567 0.000000142 46 1 0.000002214 -0.000000201 -0.000000688 47 1 0.000002233 -0.000001626 -0.000001269 48 1 0.000001906 -0.000000615 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003246 RMS 0.000001230 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 0.000000095 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 100 DE= 2.55D-11 DEPred=-2.56D-11 R=-9.93D-01 Trust test=-9.93D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00239 0.00322 0.00478 0.00524 Eigenvalues --- 0.00727 0.00989 0.01126 0.01552 0.01643 Eigenvalues --- 0.01789 0.01864 0.01958 0.02069 0.02102 Eigenvalues --- 0.02149 0.02153 0.02167 0.02197 0.02201 Eigenvalues --- 0.02206 0.02210 0.02217 0.02233 0.02245 Eigenvalues --- 0.02258 0.02264 0.02293 0.02303 0.02424 Eigenvalues --- 0.02501 0.02746 0.02889 0.03645 0.04468 Eigenvalues --- 0.04866 0.05082 0.05147 0.05493 0.05587 Eigenvalues --- 0.05670 0.06007 0.06738 0.07114 0.07752 Eigenvalues --- 0.08090 0.08499 0.08686 0.09395 0.12590 Eigenvalues --- 0.14597 0.15213 0.15540 0.15891 0.15966 Eigenvalues --- 0.15985 0.15991 0.15997 0.16001 0.16002 Eigenvalues --- 0.16012 0.16032 0.16211 0.17658 0.18118 Eigenvalues --- 0.19206 0.19755 0.20795 0.21729 0.22049 Eigenvalues --- 0.22419 0.22903 0.23088 0.23388 0.23856 Eigenvalues --- 0.24043 0.24649 0.24809 0.24851 0.24906 Eigenvalues --- 0.25067 0.25168 0.25914 0.26490 0.26977 Eigenvalues --- 0.27451 0.29359 0.30059 0.30762 0.31001 Eigenvalues --- 0.33316 0.34069 0.34433 0.34463 0.34635 Eigenvalues --- 0.34717 0.34775 0.34982 0.35375 0.35490 Eigenvalues --- 0.35499 0.35541 0.35553 0.35574 0.35632 Eigenvalues --- 0.35765 0.35992 0.36268 0.36738 0.37583 Eigenvalues --- 0.38294 0.39515 0.39603 0.41917 0.42511 Eigenvalues --- 0.42821 0.43768 0.45785 0.45990 0.46192 Eigenvalues --- 0.46530 0.46889 0.47028 0.47240 0.47736 Eigenvalues --- 0.48099 0.49397 0.50165 0.52291 0.52613 Eigenvalues --- 0.53589 0.53748 0.54161 0.56141 0.60073 Eigenvalues --- 0.64828 0.68289 1.29341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.20231841D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85030588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73997 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -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 0.000227 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.859817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962976 7.948281 6.665631 2 9 0 -2.010523 10.803501 2.889481 3 9 0 2.351570 9.527656 -0.056481 4 8 0 1.107001 8.410713 4.443491 5 7 0 1.133774 11.171671 5.057070 6 7 0 2.183362 10.902667 5.859226 7 7 0 2.699771 12.557995 4.411468 8 7 0 -0.483234 7.355959 6.490837 9 7 0 3.712851 4.223819 12.038476 10 6 0 3.095165 11.758119 5.437199 11 6 0 1.460190 12.154668 4.198923 12 6 0 -0.086806 10.393284 5.138229 13 6 0 -0.044896 9.172967 4.183257 14 6 0 -1.330335 8.308386 4.366549 15 6 0 -1.303950 7.079808 3.447380 16 6 0 -1.463457 7.861264 5.799178 17 6 0 -2.194627 7.256388 8.036299 18 6 0 -0.876046 7.013171 7.769880 19 6 0 2.938087 4.697243 11.319832 20 6 0 0.107403 6.424094 8.696800 21 6 0 -0.143058 6.371279 10.074288 22 6 0 0.779553 5.802830 10.938211 23 6 0 1.975705 5.284913 10.427244 24 6 0 2.242344 5.339691 9.054897 25 6 0 1.310081 5.907233 8.199059 26 6 0 0.061689 9.664238 2.744579 27 6 0 1.175930 9.352365 1.966544 28 6 0 1.266810 9.841268 0.672421 29 6 0 0.287963 10.639873 0.103568 30 6 0 -0.828562 10.957018 0.870754 31 6 0 -0.919292 10.467361 2.162880 32 1 0 4.076028 11.811282 5.887867 33 1 0 0.771423 12.538897 3.458894 34 1 0 0.972243 7.973952 5.304224 35 1 0 -2.195430 8.928855 4.119156 36 1 0 -2.751109 7.052099 8.938932 37 1 0 -1.057161 6.791644 10.479493 38 1 0 0.584292 5.765085 12.003823 39 1 0 3.171273 4.936977 8.667246 40 1 0 1.505697 5.947109 7.133798 41 1 0 1.965934 8.735288 2.374538 42 1 0 0.401504 11.001153 -0.911375 43 1 0 -1.627580 11.577926 0.483184 44 1 0 -0.935353 11.038198 4.904218 45 1 0 -0.170912 10.053433 6.171988 46 1 0 -0.416223 6.479051 3.655961 47 1 0 -2.191996 6.465912 3.611643 48 1 0 -1.283476 7.386425 2.399204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828950 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660092 4.226030 4.800652 0.000000 5 N 5.455371 3.836743 5.507651 2.828442 0.000000 6 N 5.988613 5.139834 6.075734 3.061486 1.348130 7 N 7.641820 5.251815 5.409877 4.442735 2.188846 8 N 2.555487 5.214203 7.457866 2.798746 4.385209 9 N 9.343754 12.639357 13.276738 9.055625 10.181568 10 C 7.261197 5.785344 5.975653 4.018131 2.082180 11 C 6.583520 3.947928 5.079785 3.768521 1.345083 12 C 4.072266 2.987613 5.803448 2.416283 1.449927 13 C 4.022092 2.862898 4.883056 1.405567 2.479441 14 C 2.842705 2.978252 5.882707 2.440695 3.840189 15 C 3.723406 3.830977 5.624218 2.928520 5.027618 16 C 1.734033 4.174012 7.184709 2.957539 4.272602 17 C 1.716917 6.253450 9.556131 5.014128 5.939991 18 C 2.539502 6.282669 8.831312 4.117094 5.356476 19 C 8.188612 11.525881 12.373253 8.026631 9.186727 20 C 3.984472 7.575603 9.554492 4.799635 6.069642 21 C 4.696574 8.646009 10.900384 6.117828 7.060208 22 C 6.071608 9.877919 11.714471 7.006402 7.971057 23 C 6.755281 10.156904 11.315946 6.806657 8.012586 24 C 6.293543 9.271054 10.028369 5.655550 7.157061 25 C 4.977578 7.949306 9.074476 4.518070 6.133309 26 C 5.240969 2.369172 3.620518 2.355908 2.961307 27 C 6.417430 3.620924 2.346378 2.650797 3.586503 28 C 7.575821 4.072120 1.344008 4.036458 4.583974 29 C 7.802176 3.615401 2.349706 4.947212 5.053255 30 C 6.869412 2.344325 3.607781 4.795260 4.628399 31 C 5.549521 1.353413 4.062899 3.679245 3.617661 32 H 8.066924 6.859449 6.597271 4.739749 3.123489 33 H 6.730725 3.327921 4.891043 4.257223 2.134192 34 H 4.164137 4.768042 5.749235 0.974567 3.211321 35 H 2.834641 2.249575 6.202397 3.358529 4.122318 36 H 2.452738 7.156629 10.634058 6.077816 6.865278 37 H 4.417633 8.637834 11.406663 6.613494 7.306675 38 H 6.770948 10.732657 12.756612 8.026904 8.819891 39 H 7.120633 9.728806 9.891898 5.845354 7.487067 40 H 4.918628 7.345922 8.076876 3.669613 5.634462 41 H 6.582325 4.511638 2.585811 2.263554 3.718121 42 H 8.834635 4.505935 2.589362 5.990216 6.015615 43 H 7.292480 2.556686 4.508712 5.761354 5.358223 44 H 4.094071 2.295700 6.139556 3.359636 2.079054 45 H 3.531426 3.836876 6.740414 2.705419 2.048341 46 H 4.207458 4.672275 5.544087 2.582969 5.136757 47 H 3.481188 4.401037 6.593437 3.918878 5.940890 48 H 4.619394 3.527801 4.881477 3.307968 5.218758 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482054 6.443328 0.000000 9 N 9.226564 11.342667 7.628482 0.000000 10 C 1.319579 1.359508 5.770104 10.036139 0.000000 11 C 2.201611 1.320761 5.661923 11.376794 2.088952 12 C 2.435770 3.602662 3.348439 10.005654 3.475212 13 C 3.281139 4.363908 2.969610 10.015948 4.256215 14 C 4.615674 5.856872 2.477356 10.048675 5.712442 15 C 5.708993 6.853450 3.164248 10.350454 6.722959 16 C 4.749003 6.427869 1.301753 8.885608 6.008123 17 C 6.099326 8.074748 2.308079 7.753206 7.416387 18 C 5.304598 7.403410 1.381215 6.859984 6.612598 19 C 8.300308 10.467746 6.487943 1.157946 9.191628 20 C 5.693773 7.918914 2.466475 5.385840 6.928459 21 C 6.611540 8.855770 3.731814 4.830907 7.810680 22 C 7.333151 9.587381 4.877087 3.508290 8.431409 23 C 7.243554 9.466338 5.082413 2.596087 8.249614 24 C 6.415800 8.595032 4.250708 3.508463 7.416957 25 C 5.584962 7.778800 2.869288 4.832009 6.711726 26 C 3.966892 4.255800 4.433908 11.371266 4.564704 27 C 4.309447 4.309967 5.216099 11.583686 4.638595 28 C 5.373043 4.838849 6.564555 12.912245 5.451634 29 C 6.065410 5.296604 7.223298 13.976325 6.130129 30 C 5.827478 5.248706 6.683727 13.808636 6.073698 31 C 4.845506 4.746000 5.348100 12.568451 5.338828 32 H 2.099663 2.152073 6.403152 9.774022 1.080750 33 H 3.229925 2.150881 6.134304 12.304542 3.150092 34 H 3.217485 4.979439 1.976963 8.180745 4.341014 35 H 5.108581 6.100746 3.321217 10.943527 6.142668 36 H 6.975706 8.973568 3.350934 7.706434 8.281768 37 H 6.982003 9.175308 4.069057 5.637124 8.205633 38 H 8.167487 10.404938 5.836395 3.487777 9.238046 39 H 6.667113 8.741503 4.893225 3.488137 7.547647 40 H 5.161523 7.248497 2.520735 5.647755 6.258809 41 H 4.109484 4.393255 4.984465 10.807256 4.448883 42 H 7.001839 6.003203 8.298369 14.986524 6.937809 43 H 6.624280 5.926038 7.431448 14.701288 6.846828 44 H 3.264475 3.970733 4.034929 10.905925 4.128853 45 H 2.522227 4.196795 2.734149 9.136942 3.756744 46 H 5.583959 6.872683 2.968161 9.612590 6.585682 47 H 6.624213 7.853826 3.464363 10.531179 7.700272 48 H 6.029484 6.830857 4.169266 11.308445 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525464 0.000000 13 C 3.340070 1.550130 0.000000 14 C 4.754893 2.547284 1.559951 0.000000 15 C 5.827477 3.914017 2.551087 1.534592 0.000000 16 C 5.435241 2.956881 2.518746 1.506673 2.483358 17 C 7.216389 4.762544 4.810462 3.914174 4.677891 18 C 6.681671 4.355875 4.268419 3.669689 4.344140 19 C 10.416559 8.933481 8.936498 8.922326 9.254566 20 C 7.409481 5.334381 5.286925 4.936468 5.475243 21 C 8.398685 6.367446 6.524059 6.143312 6.765027 22 C 9.285856 7.447324 7.593876 7.342763 7.879354 23 C 9.287156 7.636955 7.628052 7.536797 7.918099 24 C 8.404532 6.804706 6.607447 6.599832 6.859188 25 C 7.419843 5.607551 5.350482 5.236932 5.548563 26 C 3.205177 2.506616 1.523976 2.531176 3.006356 27 C 3.594054 3.568978 2.537009 3.623711 3.675213 28 C 4.222017 4.698984 3.806990 4.768802 4.683467 29 C 4.521134 5.054609 4.348157 5.121301 5.137054 30 C 4.213010 4.367991 3.843129 4.414478 4.679503 31 C 3.557304 3.090505 2.553810 3.112280 3.643270 32 H 3.132580 4.461151 5.181546 6.619173 7.568817 33 H 1.081515 2.856638 3.538441 4.810244 5.840287 34 H 4.351800 2.646187 1.931004 2.508574 3.070573 35 H 4.876042 2.762129 2.165293 1.092967 2.159860 36 H 8.138731 5.719036 5.868400 4.950105 5.679101 37 H 8.633924 6.514791 6.807200 6.304222 7.042341 38 H 10.124743 8.307044 8.553993 8.274184 8.860399 39 H 8.659606 7.269135 6.956545 7.080032 7.201829 40 H 6.866538 5.127068 4.638555 4.612631 4.771457 41 H 3.908492 3.821084 2.739793 3.875015 3.818866 42 H 5.344769 6.099644 5.431096 6.173066 6.106083 43 H 4.865560 5.044483 4.688203 5.085152 5.396689 44 H 2.735429 1.091195 2.189014 2.810155 4.234039 45 H 3.311898 1.091434 2.178566 2.765693 4.189237 46 H 6.002363 4.198435 2.770037 2.164948 1.092005 47 H 6.785669 4.710259 3.502132 2.169575 1.092006 48 H 5.788163 4.239750 2.812233 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227894 0.000000 21 C 4.715938 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539946 4.939431 3.765124 2.454940 2.421185 25 C 4.155741 3.758947 2.487256 3.722056 1.400473 26 C 3.861005 6.236265 5.758573 10.318899 6.777135 27 C 4.886597 7.252289 6.584918 10.595251 7.417066 28 C 6.136645 8.537555 7.934979 11.942426 8.798407 29 C 6.574809 8.974376 8.560387 12.966980 9.573350 30 C 5.854583 8.179598 7.946957 12.749731 9.092328 31 C 4.506719 6.814240 6.585723 11.490144 7.752046 32 H 6.804146 8.042632 7.147509 9.022788 7.256852 33 H 5.687871 7.593088 7.199473 11.312839 8.078825 34 H 2.488034 4.243606 3.227806 7.126633 3.828784 35 H 2.120851 4.259243 4.328788 9.803534 5.703656 36 H 3.488675 1.079887 2.209991 6.601590 2.936683 37 H 4.818145 2.734779 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405601 39 H 6.185304 5.879680 4.636447 2.673586 3.405832 40 H 3.776383 4.027544 2.685849 4.597476 2.150748 41 H 4.924713 7.180037 6.336580 9.862513 6.983320 42 H 7.639928 10.041116 9.638481 13.991995 10.646736 43 H 6.488475 8.720480 8.631207 13.624318 9.850667 44 H 3.342567 5.069298 4.941293 9.816891 6.063083 45 H 2.572016 3.923587 3.506233 8.053257 4.429925 46 H 2.756916 4.791067 4.173853 8.553429 5.068260 47 H 2.695011 4.494712 4.395697 9.426670 5.581022 48 H 3.437686 5.711737 5.399026 10.228924 6.520762 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386967 0.000000 26 C 8.038043 9.086331 9.047944 7.954689 6.739802 27 C 8.738542 9.656455 9.421637 8.214836 7.122582 28 C 10.120458 11.042321 10.789786 9.564610 8.492867 29 C 10.854581 11.875527 11.751696 10.584792 9.432899 30 C 10.305530 11.423895 11.461378 10.390621 9.153042 31 C 8.942640 10.082181 10.175386 9.153624 7.886719 32 H 8.057323 8.513180 8.222579 7.434646 6.917360 33 H 9.090612 10.065528 10.130572 9.236201 8.169351 34 H 5.154219 6.040920 5.872240 4.756052 3.572889 35 H 6.798310 8.069825 8.394561 7.545692 6.169637 36 H 2.924804 4.245394 5.261254 5.280186 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326015 9.129256 8.760779 7.498911 6.507925 42 H 11.933862 12.945198 12.795225 11.608936 10.477287 43 H 11.013730 12.184154 12.307315 11.285661 10.016054 44 H 7.009813 8.170621 8.489898 7.732973 6.498057 45 H 5.365350 6.456617 6.741955 6.029455 4.846992 46 H 6.425041 7.410689 7.279942 6.124918 4.893551 47 H 6.780330 7.934002 8.075699 7.110609 5.798367 48 H 7.825470 8.926282 8.915607 7.805048 6.523256 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393322 1.384769 32 H 5.532177 5.462016 6.242879 7.012828 7.067969 33 H 3.045921 3.541853 3.909865 3.885645 3.429397 34 H 3.199681 3.616852 5.002723 5.884063 5.638904 35 H 2.743144 4.022334 4.969868 5.021929 4.066189 36 H 7.287326 8.326287 9.605121 10.008583 9.167338 37 H 8.326615 9.165931 10.529944 11.148006 10.475231 38 H 10.060324 10.675466 12.061583 12.863414 12.365175 39 H 8.191123 8.269005 9.570594 10.685180 10.631315 40 H 5.930215 6.197179 7.547910 8.539850 8.353063 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380722 2.166416 1.083590 44 H 2.746980 3.991175 4.918361 4.970051 4.035694 45 H 3.457269 4.471156 5.688347 6.113934 5.417753 46 H 3.347302 3.693916 4.799856 5.516141 5.289574 47 H 4.007516 4.730844 5.656448 5.989886 5.435206 48 H 2.667805 3.178174 3.938527 4.280688 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374549 0.000000 33 H 2.971436 4.165303 0.000000 34 H 4.434302 4.969831 4.927909 0.000000 35 H 2.796882 7.125161 4.719171 3.514311 0.000000 36 H 7.806053 8.863895 8.517277 5.284342 5.202041 37 H 9.093732 8.522290 9.255456 5.683287 6.805675 38 H 11.009828 9.281899 10.905749 7.065000 8.938918 39 H 9.467029 7.469913 9.522363 5.036751 8.088369 40 H 7.143057 6.522842 7.582595 2.782087 5.628251 41 H 3.371854 5.124228 4.131600 3.185924 4.516427 42 H 3.388285 7.770979 4.647660 6.937099 6.028659 43 H 2.134574 7.861056 3.941260 6.556686 4.534349 44 H 2.800187 5.165188 2.693353 3.631601 2.579427 45 H 4.099311 4.605134 3.798211 2.526669 3.094748 46 H 4.288238 7.320820 6.178274 2.622849 3.062951 47 H 4.441879 8.546479 6.759167 3.892483 2.514691 48 H 3.111374 7.776530 5.647435 3.724594 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304480 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294614 4.960210 4.302439 0.000000 40 H 4.753936 4.298273 4.959764 2.479107 0.000000 41 H 8.256809 8.866067 10.171242 7.448367 5.535008 42 H 11.070797 12.231089 13.937436 11.670296 9.564904 43 H 9.656351 11.097751 13.092235 11.580590 9.260356 44 H 5.955239 7.009404 8.973261 8.261334 6.070332 45 H 4.829224 5.475336 7.278088 6.601108 4.538501 46 H 5.804297 6.860692 8.437865 6.353037 4.009000 47 H 5.388528 6.968595 8.867221 7.527378 5.132998 48 H 6.710721 8.105310 9.917963 8.070497 5.680448 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528763 0.000000 44 H 4.485548 5.967385 4.507331 0.000000 45 H 4.552388 7.169369 6.066997 1.778025 0.000000 46 H 3.522403 6.479092 6.126371 4.755361 4.377987 47 H 4.895802 6.910307 6.019843 4.914845 4.848758 48 H 3.518338 5.183179 4.621496 4.442041 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868365045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000037 -0.000020 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3593 3348. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1411 184. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 -0.000002876 -0.000001126 2 9 -0.000001168 -0.000001249 -0.000000252 3 9 0.000000786 0.000002857 0.000001054 4 8 0.000000325 0.000001142 0.000000211 5 7 -0.000002758 0.000000652 0.000001158 6 7 -0.000001859 0.000001538 0.000001285 7 7 -0.000003117 0.000002111 0.000001674 8 7 0.000000741 -0.000000942 -0.000000669 9 7 0.000001360 0.000001192 0.000000196 10 6 -0.000002409 0.000002124 0.000001471 11 6 -0.000002217 0.000001067 0.000000823 12 6 -0.000000820 0.000000168 0.000000140 13 6 0.000000036 -0.000000681 0.000000296 14 6 0.000000643 -0.000000860 -0.000000567 15 6 0.000001591 -0.000001017 -0.000001010 16 6 0.000000275 -0.000001422 -0.000000645 17 6 0.000000264 -0.000002550 -0.000001051 18 6 0.000000380 -0.000001451 -0.000000749 19 6 0.000000930 0.000000961 -0.000000169 20 6 0.000000470 -0.000000841 -0.000000510 21 6 0.000000234 -0.000001359 -0.000000495 22 6 0.000000239 -0.000000789 -0.000000437 23 6 0.000001156 0.000000113 0.000000046 24 6 0.000001262 0.000000834 -0.000000338 25 6 0.000001511 0.000000008 -0.000000280 26 6 0.000000121 0.000000331 0.000000016 27 6 0.000000334 0.000001411 0.000000679 28 6 0.000000801 0.000001844 0.000000077 29 6 0.000000018 0.000001073 0.000000601 30 6 -0.000000535 0.000000064 0.000000270 31 6 -0.000000338 -0.000000217 -0.000000387 32 1 -0.000002772 0.000002857 0.000001997 33 1 -0.000002567 0.000000894 0.000001119 34 1 0.000000447 0.000000491 0.000000054 35 1 0.000000154 -0.000001759 -0.000000721 36 1 -0.000000000 -0.000003255 -0.000001330 37 1 -0.000000246 -0.000002202 -0.000000804 38 1 0.000000041 -0.000001207 -0.000000504 39 1 0.000001859 0.000001538 0.000000129 40 1 0.000001544 0.000000554 -0.000000170 41 1 0.000000834 0.000001979 0.000000633 42 1 0.000000140 0.000001435 0.000000544 43 1 -0.000000839 -0.000000495 0.000000056 44 1 -0.000001874 -0.000000981 0.000000255 45 1 -0.000001565 -0.000000648 0.000000152 46 1 0.000002313 -0.000000196 -0.000000650 47 1 0.000002348 -0.000001586 -0.000001269 48 1 0.000001922 -0.000000651 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000087 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 101 DE= 1.23D-11 DEPred=-4.86D-11 R=-2.53D-01 Trust test=-2.53D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 Eigenvalues --- 0.00122 0.00269 0.00305 0.00354 0.00616 Eigenvalues --- 0.00713 0.00926 0.01017 0.01366 0.01639 Eigenvalues --- 0.01770 0.01813 0.01930 0.02070 0.02102 Eigenvalues --- 0.02149 0.02155 0.02172 0.02200 0.02201 Eigenvalues --- 0.02209 0.02213 0.02221 0.02233 0.02246 Eigenvalues --- 0.02257 0.02258 0.02273 0.02306 0.02401 Eigenvalues --- 0.02496 0.02782 0.02864 0.03651 0.04523 Eigenvalues --- 0.04849 0.04967 0.05150 0.05448 0.05551 Eigenvalues --- 0.05662 0.05942 0.06729 0.07086 0.07440 Eigenvalues --- 0.07753 0.08526 0.08676 0.09404 0.12624 Eigenvalues --- 0.14274 0.15472 0.15543 0.15859 0.15965 Eigenvalues --- 0.15976 0.15985 0.15991 0.15999 0.16001 Eigenvalues --- 0.16009 0.16032 0.16203 0.17771 0.18142 Eigenvalues --- 0.19183 0.20053 0.20929 0.21874 0.22019 Eigenvalues --- 0.22414 0.22903 0.23094 0.23348 0.23863 Eigenvalues --- 0.24001 0.24663 0.24787 0.24880 0.24894 Eigenvalues --- 0.25047 0.25155 0.25936 0.26553 0.27059 Eigenvalues --- 0.27776 0.29322 0.30231 0.30663 0.30989 Eigenvalues --- 0.33293 0.33636 0.34372 0.34477 0.34629 Eigenvalues --- 0.34640 0.34737 0.34982 0.35380 0.35491 Eigenvalues --- 0.35492 0.35529 0.35549 0.35569 0.35591 Eigenvalues --- 0.35758 0.36002 0.36161 0.36479 0.37457 Eigenvalues --- 0.38490 0.39582 0.39810 0.41912 0.42522 Eigenvalues --- 0.42958 0.43764 0.45739 0.45869 0.46176 Eigenvalues --- 0.46614 0.46869 0.47087 0.47234 0.47538 Eigenvalues --- 0.48092 0.49455 0.50026 0.50916 0.52640 Eigenvalues --- 0.53062 0.53626 0.54114 0.56172 0.60030 Eigenvalues --- 0.64493 0.67893 1.29300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-9.41467496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75012 0.24988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73997 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 -0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 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-0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 -0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? 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=-1.725436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962972 7.948294 6.665638 2 9 0 -2.010525 10.803498 2.889472 3 9 0 2.351578 9.527648 -0.056473 4 8 0 1.107004 8.410729 4.443502 5 7 0 1.133761 11.171687 5.057074 6 7 0 2.183349 10.902687 5.859232 7 7 0 2.699764 12.557998 4.411457 8 7 0 -0.483233 7.355961 6.490838 9 7 0 3.712847 4.223792 12.038465 10 6 0 3.095155 11.758131 5.437196 11 6 0 1.460181 12.154674 4.198916 12 6 0 -0.086815 10.393296 5.138231 13 6 0 -0.044896 9.172975 4.183261 14 6 0 -1.330332 8.308390 4.366552 15 6 0 -1.303939 7.079810 3.447385 16 6 0 -1.463455 7.861270 5.799181 17 6 0 -2.194622 7.256398 8.036304 18 6 0 -0.876044 7.013175 7.769882 19 6 0 2.938084 4.697222 11.319823 20 6 0 0.107404 6.424092 8.696800 21 6 0 -0.143051 6.371284 10.074289 22 6 0 0.779558 5.802829 10.938210 23 6 0 1.975704 5.284899 10.427239 24 6 0 2.242338 5.339672 9.054890 25 6 0 1.310075 5.907219 8.199055 26 6 0 0.061691 9.664241 2.744581 27 6 0 1.175934 9.352366 1.966551 28 6 0 1.266816 9.841262 0.672424 29 6 0 0.287967 10.639860 0.103565 30 6 0 -0.828560 10.957007 0.870747 31 6 0 -0.919291 10.467357 2.162875 32 1 0 4.076018 11.811294 5.887863 33 1 0 0.771415 12.538900 3.458885 34 1 0 0.972242 7.973962 5.304231 35 1 0 -2.195429 8.928855 4.119156 36 1 0 -2.751104 7.052110 8.938938 37 1 0 -1.057148 6.791658 10.479497 38 1 0 0.584301 5.765089 12.003822 39 1 0 3.171261 4.936948 8.667236 40 1 0 1.505687 5.947090 7.133793 41 1 0 1.965939 8.735294 2.374551 42 1 0 0.401510 11.001134 -0.911379 43 1 0 -1.627579 11.577910 0.483172 44 1 0 -0.935365 11.038204 4.904216 45 1 0 -0.170924 10.053445 6.171989 46 1 0 -0.416207 6.479061 3.655967 47 1 0 -2.191980 6.465907 3.611652 48 1 0 -1.283470 7.386424 2.399209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828952 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660090 4.226031 4.800651 0.000000 5 N 5.455361 3.836743 5.507659 2.828440 0.000000 6 N 5.988602 5.139835 6.075739 3.061481 1.348130 7 N 7.641812 5.251813 5.409867 4.442719 2.188846 8 N 2.555487 5.214208 7.457860 2.798745 4.385215 9 N 9.343754 12.639367 13.276727 9.055624 10.181589 10 C 7.261186 5.785343 5.975647 4.018118 2.082180 11 C 6.583512 3.947926 5.079782 3.768511 1.345083 12 C 4.072258 2.987615 5.803452 2.416283 1.449926 13 C 4.022089 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978254 5.882704 2.440696 3.840188 15 C 3.723413 3.830977 5.624211 2.928522 5.027618 16 C 1.734033 4.174015 7.184705 2.957538 4.272601 17 C 1.716917 6.253454 9.556127 5.014124 5.939986 18 C 2.539502 6.282675 8.831306 4.117091 5.356479 19 C 8.188611 11.525891 12.373242 8.026630 9.186746 20 C 3.984472 7.575611 9.554484 4.799633 6.069652 21 C 4.696574 8.646015 10.900374 6.117822 7.060210 22 C 6.071608 9.877927 11.714461 7.006397 7.971064 23 C 6.755281 10.156913 11.315936 6.806656 8.012603 24 C 6.293542 9.271064 10.028361 5.655553 7.157086 25 C 4.977578 7.949315 9.074469 4.518073 6.133331 26 C 5.240968 2.369173 3.620518 2.355908 2.961309 27 C 6.417428 3.620924 2.346378 2.650796 3.586508 28 C 7.575820 4.072120 1.344007 4.036458 4.583982 29 C 7.802175 3.615401 2.349706 4.947211 5.053262 30 C 6.869413 2.344325 3.607781 4.795260 4.628404 31 C 5.549522 1.353413 4.062899 3.679245 3.617664 32 H 8.066913 6.859447 6.597262 4.739733 3.123490 33 H 6.730719 3.327919 4.891043 4.257216 2.134192 34 H 4.164132 4.768043 5.749231 0.974567 3.211327 35 H 2.834642 2.249577 6.202395 3.358529 4.122316 36 H 2.452738 7.156634 10.634053 6.077812 6.865272 37 H 4.417633 8.637839 11.406653 6.613485 7.306668 38 H 6.770948 10.732664 12.756600 8.026897 8.819893 39 H 7.120633 9.728817 9.891892 5.845361 7.487099 40 H 4.918627 7.345931 8.076871 3.669623 5.634492 41 H 6.582322 4.511638 2.585811 2.263553 3.718126 42 H 8.834635 4.505935 2.589361 5.990215 6.015623 43 H 7.292481 2.556686 4.508712 5.761353 5.358228 44 H 4.094061 2.295703 6.139562 3.359636 2.079054 45 H 3.531414 3.836878 6.740417 2.705417 2.048341 46 H 4.207467 4.672272 5.544072 2.582968 5.136754 47 H 3.481197 4.401042 6.593431 3.918878 5.940889 48 H 4.619399 3.527799 4.881474 3.307975 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482059 6.443329 0.000000 9 N 9.226588 11.342689 7.628482 0.000000 10 C 1.319579 1.359508 5.770106 10.036163 0.000000 11 C 2.201611 1.320761 5.661926 11.376815 2.088952 12 C 2.435769 3.602660 3.348447 10.005671 3.475211 13 C 3.281137 4.363899 2.969611 10.015951 4.256207 14 C 4.615672 5.856865 2.477355 10.048673 5.712436 15 C 5.708991 6.853439 3.164241 10.350441 6.722950 16 C 4.749001 6.427864 1.301753 8.885607 6.008118 17 C 6.099320 8.074745 2.308079 7.753205 7.416381 18 C 5.304600 7.403411 1.381215 6.859983 6.612598 19 C 8.300330 10.467766 6.487942 1.157947 9.191649 20 C 5.693782 7.918921 2.466475 5.385839 6.928466 21 C 6.611540 8.855772 3.731813 4.830907 7.810681 22 C 7.333158 9.587388 4.877087 3.508290 8.431416 23 C 7.243572 9.466354 5.082413 2.596086 8.249632 24 C 6.415828 8.595054 4.250708 3.508462 7.416982 25 C 5.584987 7.778818 2.869288 4.832008 6.711747 26 C 3.966892 4.255789 4.433908 11.371266 4.564696 27 C 4.309449 4.309954 5.216095 11.583681 4.638587 28 C 5.373047 4.838839 6.564551 12.912239 5.451629 29 C 6.065415 5.296598 7.223296 13.976322 6.130126 30 C 5.827481 5.248702 6.683727 13.808638 6.073697 31 C 4.845508 4.745994 5.348102 12.568456 5.338824 32 H 2.099663 2.152073 6.403151 9.774047 1.080750 33 H 3.229925 2.150880 6.134308 12.304562 3.150092 34 H 3.217490 4.979435 1.976959 8.180745 4.341011 35 H 5.108579 6.100740 3.321218 10.943528 6.142663 36 H 6.975699 8.973565 3.350934 7.706433 8.281762 37 H 6.981993 9.175302 4.069056 5.637125 8.205624 38 H 8.167488 10.404942 5.836394 3.487778 9.238048 39 H 6.667151 8.741532 4.893226 3.488135 7.547681 40 H 5.161557 7.248520 2.520736 5.647753 6.258837 41 H 4.109485 4.393239 4.984459 10.807247 4.448872 42 H 7.001844 6.003198 8.298366 14.986520 6.937807 43 H 6.624283 5.926036 7.431449 14.701293 6.846828 44 H 3.264476 3.970737 4.034935 10.905943 4.128856 45 H 2.522227 4.196797 2.734158 9.136962 3.756746 46 H 5.583953 6.872665 2.968154 9.612574 6.585667 47 H 6.624209 7.853816 3.464351 10.531155 7.700262 48 H 6.029486 6.830847 4.169261 11.308434 6.893007 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550131 0.000000 14 C 4.754888 2.547284 1.559951 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956881 2.518745 1.506673 2.483358 17 C 7.216387 4.762542 4.810460 3.914174 4.677892 18 C 6.681673 4.355880 4.268418 3.669688 4.344135 19 C 10.416578 8.933496 8.936501 8.922324 9.254553 20 C 7.409489 5.334390 5.286926 4.936467 5.475236 21 C 8.398688 6.367450 6.524057 6.143311 6.765022 22 C 9.285864 7.447332 7.593875 7.342762 7.879346 23 C 9.287172 7.636970 7.628054 7.536795 7.918088 24 C 8.404553 6.804726 6.607452 6.599830 6.859174 25 C 7.419861 5.607570 5.350487 5.236931 5.548550 26 C 3.205171 2.506618 1.523976 2.531176 3.006354 27 C 3.594047 3.568981 2.537009 3.623709 3.675209 28 C 4.222015 4.698988 3.806990 4.768800 4.683462 29 C 4.521133 5.054613 4.348157 5.121299 5.137048 30 C 4.213010 4.367994 3.843130 4.414477 4.679499 31 C 3.557300 3.090508 2.553811 3.112280 3.643267 32 H 3.132580 4.461149 5.181538 6.619165 7.568806 33 H 1.081515 2.856638 3.538437 4.810241 5.840282 34 H 4.351799 2.646193 1.931004 2.508571 3.070567 35 H 4.876038 2.762128 2.165293 1.092967 2.159861 36 H 8.138728 5.719033 5.868398 4.950106 5.679103 37 H 8.633920 6.514788 6.807195 6.304220 7.042338 38 H 10.124748 8.307048 8.553991 8.274182 8.860393 39 H 8.659633 7.269159 6.956553 7.080031 7.201814 40 H 6.866561 5.127092 4.638564 4.612630 4.771441 41 H 3.908485 3.821086 2.739791 3.875012 3.818862 42 H 5.344769 6.099648 5.431096 6.173064 6.106077 43 H 4.865560 5.044486 4.688204 5.085152 5.396685 44 H 2.735433 1.091195 2.189015 2.810154 4.234039 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002350 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710260 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539946 4.939430 3.765124 2.454939 2.421185 25 C 4.155741 3.758946 2.487256 3.722055 1.400473 26 C 3.861005 6.236264 5.758572 10.318900 6.777135 27 C 4.886594 7.252285 6.584914 10.595246 7.417062 28 C 6.136643 8.537552 7.934976 11.942420 8.798403 29 C 6.574807 8.974375 8.560385 12.966978 9.573348 30 C 5.854583 8.179599 7.946958 12.749734 9.092329 31 C 4.506720 6.814242 6.585725 11.490148 7.752049 32 H 6.804140 8.042625 7.147508 9.022810 7.256857 33 H 5.687869 7.593087 7.199476 11.312856 8.078833 34 H 2.488031 4.243601 3.227802 7.126633 3.828781 35 H 2.120851 4.259245 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818144 2.734780 2.724680 4.588539 2.160855 38 H 6.861840 5.068296 4.649363 2.673665 3.405600 39 H 6.185305 5.879679 4.636447 2.673585 3.405832 40 H 3.776384 4.027543 2.685849 4.597475 2.150748 41 H 4.924709 7.180031 6.336573 9.862504 6.983312 42 H 7.639926 10.041115 9.638479 13.991992 10.646733 43 H 6.488475 8.720482 8.631209 13.624322 9.850670 44 H 3.342566 5.069295 4.941298 9.816907 6.063092 45 H 2.572014 3.923582 3.506237 8.053276 4.429937 46 H 2.756918 4.791071 4.173850 8.553414 5.068252 47 H 2.695008 4.494711 4.395687 9.426648 5.581007 48 H 3.437686 5.711737 5.399022 10.228914 6.520757 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038041 9.086330 9.047945 7.954692 6.739805 27 C 8.738535 9.656449 9.421633 8.214833 7.122580 28 C 10.120452 11.042315 10.789781 9.564606 8.492864 29 C 10.854578 11.875524 11.751693 10.584790 9.432898 30 C 10.305531 11.423897 11.461380 10.390624 9.153045 31 C 8.942641 10.082183 10.175391 9.153629 7.886723 32 H 8.057321 8.513184 8.222596 7.434672 6.917381 33 H 9.090616 10.065536 10.130587 9.236221 8.169367 34 H 5.154213 6.040916 5.872240 4.756056 3.572893 35 H 6.798311 8.069826 8.394562 7.545693 6.169638 36 H 2.924805 4.245394 5.261253 5.280185 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129245 8.760771 7.498906 6.507920 42 H 11.933858 12.945195 12.795221 11.608933 10.477284 43 H 11.013733 12.184158 12.307319 11.285665 10.016058 44 H 7.009819 8.170630 8.489913 7.732992 6.498075 45 H 5.365355 6.456626 6.741972 6.029478 4.847014 46 H 6.425036 7.410682 7.279930 6.124903 4.893537 47 H 6.780320 7.933988 8.075679 7.110585 5.798344 48 H 7.825466 8.926276 8.915598 7.805037 6.523247 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532168 5.462006 6.242872 7.012824 7.067967 33 H 3.045916 3.541849 3.909864 3.885647 3.429398 34 H 3.199680 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021928 4.066189 36 H 7.287325 8.326284 9.605119 10.008583 9.167339 37 H 8.326611 9.165923 10.529937 11.148002 10.475231 38 H 10.060321 10.675458 12.061576 12.863411 12.365175 39 H 8.191128 8.269005 9.570592 10.685179 10.631318 40 H 5.930220 6.197179 7.547908 8.539850 8.353066 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970058 4.035700 45 H 3.457270 4.471157 5.688350 6.113937 5.417756 46 H 3.347295 3.693904 4.799843 5.516128 5.289564 47 H 4.007516 4.730841 5.656444 5.989883 5.435206 48 H 2.667806 3.178174 3.938524 4.280682 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971434 4.165303 0.000000 34 H 4.434302 4.969827 4.927910 0.000000 35 H 2.796882 7.125155 4.719168 3.514309 0.000000 36 H 7.806055 8.863888 8.517276 5.284337 5.202043 37 H 9.093732 8.522279 9.255453 5.683277 6.805677 38 H 11.009830 9.281899 10.905755 7.064994 8.938920 39 H 9.467035 7.469949 9.522387 5.036759 8.088370 40 H 7.143063 6.522870 7.582616 2.782098 5.628252 41 H 3.371854 5.124215 4.131596 3.185920 4.516425 42 H 3.388285 7.770976 4.647663 6.937098 6.028658 43 H 2.134573 7.861055 3.941262 6.556686 4.534349 44 H 2.800192 5.165191 2.693357 3.631605 2.579425 45 H 4.099313 4.605136 3.798213 2.526674 3.094745 46 H 4.288231 7.320803 6.178264 2.622840 3.062951 47 H 4.441880 8.546468 6.759164 3.892474 2.514694 48 H 3.111371 7.776523 5.647431 3.724593 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304483 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753934 4.298273 4.959765 2.479107 0.000000 41 H 8.256803 8.866055 10.171230 7.448365 5.535007 42 H 11.070796 12.231085 13.937432 11.670294 9.564903 43 H 9.656354 11.097753 13.092238 11.580594 9.260359 44 H 5.955236 7.009403 8.973268 8.261357 6.070353 45 H 4.829219 5.475333 7.278094 6.601136 4.538528 46 H 5.804301 6.860691 8.437859 6.353019 4.008982 47 H 5.388527 6.968590 8.867209 7.527350 5.132971 48 H 6.710721 8.105308 9.917958 8.070485 5.680437 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485551 5.967392 4.507336 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522391 6.479079 6.126363 4.755359 4.377985 47 H 4.895797 6.910304 6.019844 4.914845 4.848755 48 H 3.518340 5.183173 4.621489 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869600651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000010 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3438 3365. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2413 570. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000147 -0.000002924 -0.000001197 2 9 -0.000000955 -0.000001320 -0.000000280 3 9 0.000001032 0.000002826 0.000000830 4 8 0.000000523 0.000000719 0.000000276 5 7 -0.000001974 0.000000758 0.000000794 6 7 -0.000001920 0.000001251 0.000001050 7 7 -0.000002885 0.000002059 0.000001849 8 7 0.000000562 -0.000000803 -0.000000600 9 7 0.000001229 0.000001320 0.000000119 10 6 -0.000002580 0.000002409 0.000001537 11 6 -0.000002503 0.000001186 0.000001184 12 6 -0.000001442 -0.000000436 0.000000288 13 6 -0.000000297 0.000000120 0.000000015 14 6 0.000000616 -0.000001059 -0.000000536 15 6 0.000001758 -0.000000835 -0.000000772 16 6 0.000000411 -0.000001635 -0.000000757 17 6 0.000000074 -0.000002568 -0.000001066 18 6 0.000000454 -0.000001502 -0.000000677 19 6 0.000001349 0.000000687 0.000000207 20 6 0.000000660 -0.000000889 -0.000000545 21 6 0.000000203 -0.000001422 -0.000000626 22 6 0.000000236 -0.000000763 -0.000000464 23 6 0.000000955 0.000000231 -0.000000286 24 6 0.000001350 0.000000772 -0.000000127 25 6 0.000001183 0.000000221 -0.000000265 26 6 -0.000000003 0.000000402 0.000000110 27 6 0.000000556 0.000001386 0.000000388 28 6 0.000000406 0.000001770 0.000000728 29 6 0.000000117 0.000001181 0.000000363 30 6 -0.000000397 0.000000066 0.000000140 31 6 -0.000000587 -0.000000272 0.000000059 32 1 -0.000002792 0.000002906 0.000001934 33 1 -0.000002555 0.000000807 0.000000978 34 1 0.000000493 0.000000572 0.000000094 35 1 0.000000118 -0.000001727 -0.000000734 36 1 0.000000053 -0.000003223 -0.000001330 37 1 -0.000000248 -0.000002235 -0.000000825 38 1 0.000000069 -0.000001254 -0.000000488 39 1 0.000001857 0.000001578 0.000000143 40 1 0.000001534 0.000000581 -0.000000186 41 1 0.000000818 0.000001985 0.000000575 42 1 0.000000090 0.000001448 0.000000583 43 1 -0.000000831 -0.000000470 0.000000031 44 1 -0.000001849 -0.000000883 0.000000090 45 1 -0.000001448 -0.000000538 0.000000192 46 1 0.000002233 -0.000000210 -0.000000703 47 1 0.000002257 -0.000001622 -0.000001289 48 1 0.000001924 -0.000000651 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003223 RMS 0.000001230 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 0.000000045 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 102 DE= -3.32D-11 DEPred=-1.73D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 Eigenvalues --- 0.00109 0.00266 0.00302 0.00468 0.00560 Eigenvalues --- 0.00709 0.00921 0.01015 0.01361 0.01635 Eigenvalues --- 0.01726 0.01808 0.01926 0.02068 0.02102 Eigenvalues --- 0.02149 0.02154 0.02169 0.02198 0.02200 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02245 Eigenvalues --- 0.02258 0.02268 0.02281 0.02315 0.02390 Eigenvalues --- 0.02497 0.02677 0.02852 0.03649 0.04515 Eigenvalues --- 0.04807 0.04987 0.05147 0.05456 0.05562 Eigenvalues --- 0.05665 0.05952 0.06730 0.06989 0.07641 Eigenvalues --- 0.07745 0.08505 0.08701 0.09418 0.12692 Eigenvalues --- 0.14194 0.15355 0.15602 0.15865 0.15977 Eigenvalues --- 0.15980 0.15985 0.15996 0.15999 0.16002 Eigenvalues --- 0.16012 0.16038 0.16201 0.17739 0.18051 Eigenvalues --- 0.19272 0.20139 0.20843 0.21779 0.22015 Eigenvalues --- 0.22410 0.22885 0.23172 0.23354 0.23860 Eigenvalues --- 0.24143 0.24648 0.24812 0.24865 0.24936 Eigenvalues --- 0.25016 0.25119 0.25912 0.26560 0.27031 Eigenvalues --- 0.28007 0.29323 0.30343 0.30653 0.31112 Eigenvalues --- 0.33314 0.33675 0.34374 0.34518 0.34640 Eigenvalues --- 0.34652 0.34726 0.34992 0.35382 0.35490 Eigenvalues --- 0.35495 0.35530 0.35549 0.35560 0.35610 Eigenvalues --- 0.35760 0.35998 0.36179 0.36481 0.38017 Eigenvalues --- 0.38274 0.39435 0.39880 0.41896 0.42517 Eigenvalues --- 0.42822 0.43679 0.45784 0.45932 0.46180 Eigenvalues --- 0.46663 0.46987 0.47143 0.47404 0.47551 Eigenvalues --- 0.48094 0.49403 0.50193 0.51863 0.52599 Eigenvalues --- 0.53315 0.53625 0.54227 0.56113 0.60001 Eigenvalues --- 0.64511 0.67577 1.29526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.66433625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57372 0.42628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 -0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 0.00000 2.71769 R33 2.64764 0.00000 -0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 -0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 -0.00000 0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 0.00000 2.63489 R44 2.63595 0.00000 -0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 0.00000 2.61814 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 -0.00000 0.00000 -0.00000 1.79088 A7 1.78719 0.00000 -0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 0.00000 1.91242 A22 1.93156 -0.00000 -0.00000 0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 -0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 -0.00000 0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 -0.00000 0.00000 1.91772 A34 1.92409 0.00000 -0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 -0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 0.00000 2.15781 A42 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24758 0.00000 -0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 -0.00000 0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 -0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 -0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 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3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00128 0.00000 -0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 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 0.000008 0.000004 NO Predicted change in Energy=-1.045344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962972 7.948295 6.665638 2 9 0 -2.010521 10.803501 2.889476 3 9 0 2.351576 9.527646 -0.056477 4 8 0 1.107003 8.410719 4.443497 5 7 0 1.133767 11.171681 5.057070 6 7 0 2.183361 10.902680 5.859220 7 7 0 2.699758 12.558008 4.411458 8 7 0 -0.483235 7.355959 6.490838 9 7 0 3.712847 4.223799 12.038469 10 6 0 3.095159 11.758133 5.437187 11 6 0 1.460176 12.154678 4.198920 12 6 0 -0.086809 10.393288 5.138231 13 6 0 -0.044895 9.172970 4.183260 14 6 0 -1.330332 8.308388 4.366552 15 6 0 -1.303945 7.079808 3.447385 16 6 0 -1.463457 7.861268 5.799181 17 6 0 -2.194624 7.256399 8.036304 18 6 0 -0.876045 7.013174 7.769882 19 6 0 2.938084 4.697228 11.319826 20 6 0 0.107402 6.424092 8.696800 21 6 0 -0.143057 6.371276 10.074288 22 6 0 0.779553 5.802822 10.938210 23 6 0 1.975703 5.284902 10.427241 24 6 0 2.242341 5.339683 9.054893 25 6 0 1.310079 5.907228 8.199058 26 6 0 0.061692 9.664238 2.744580 27 6 0 1.175933 9.352362 1.966548 28 6 0 1.266815 9.841262 0.672423 29 6 0 0.287969 10.639865 0.103567 30 6 0 -0.828557 10.957012 0.870751 31 6 0 -0.919288 10.467359 2.162878 32 1 0 4.076025 11.811298 5.887849 33 1 0 0.771405 12.538908 3.458896 34 1 0 0.972242 7.973954 5.304228 35 1 0 -2.195428 8.928856 4.119156 36 1 0 -2.751106 7.052113 8.938939 37 1 0 -1.057158 6.791643 10.479495 38 1 0 0.584292 5.765076 12.003822 39 1 0 3.171268 4.936966 8.667241 40 1 0 1.505694 5.947106 7.133796 41 1 0 1.965936 8.735287 2.374546 42 1 0 0.401512 11.001142 -0.911376 43 1 0 -1.627575 11.577919 0.483178 44 1 0 -0.935360 11.038197 4.904222 45 1 0 -0.170912 10.053436 6.171990 46 1 0 -0.416215 6.479055 3.655967 47 1 0 -2.191988 6.465908 3.611651 48 1 0 -1.283473 7.386422 2.399208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828951 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660091 4.226032 4.800651 0.000000 5 N 5.455362 3.836739 5.507656 2.828445 0.000000 6 N 5.988610 5.139831 6.075729 3.061484 1.348130 7 N 7.641812 5.251805 5.409876 4.442735 2.188846 8 N 2.555487 5.214207 7.457862 2.798747 4.385216 9 N 9.343754 12.639362 13.276730 9.055623 10.181584 10 C 7.261192 5.785337 5.975644 4.018129 2.082180 11 C 6.583510 3.947919 5.079792 3.768524 1.345083 12 C 4.072257 2.987615 5.803451 2.416283 1.449926 13 C 4.022090 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840189 15 C 3.723412 3.830979 5.624215 2.928521 5.027619 16 C 1.734033 4.174014 7.184707 2.957539 4.272602 17 C 1.716917 6.253452 9.556129 5.014126 5.939988 18 C 2.539502 6.282673 8.831308 4.117093 5.356480 19 C 8.188612 11.525887 12.373246 8.026629 9.186742 20 C 3.984471 7.575608 9.554487 4.799633 6.069651 21 C 4.696574 8.646014 10.900379 6.117826 7.060216 22 C 6.071607 9.877925 11.714466 7.006400 7.971068 23 C 6.755281 10.156909 11.315940 6.806655 8.012600 24 C 6.293543 9.271058 10.028361 5.655549 7.157076 25 C 4.977579 7.949310 9.074469 4.518068 6.133322 26 C 5.240968 2.369173 3.620518 2.355908 2.961307 27 C 6.417429 3.620924 2.346378 2.650796 3.586506 28 C 7.575820 4.072120 1.344007 4.036458 4.583977 29 C 7.802176 3.615401 2.349706 4.947211 5.053256 30 C 6.869413 2.344325 3.607781 4.795260 4.628398 31 C 5.549521 1.353413 4.062899 3.679246 3.617659 32 H 8.066922 6.859441 6.597257 4.739744 3.123490 33 H 6.730713 3.327910 4.891061 4.257230 2.134192 34 H 4.164134 4.768043 5.749232 0.974567 3.211330 35 H 2.834642 2.249577 6.202395 3.358529 4.122315 36 H 2.452738 7.156632 10.634055 6.077813 6.865274 37 H 4.417632 8.637841 11.406660 6.613492 7.306681 38 H 6.770947 10.732663 12.756607 8.026902 8.819901 39 H 7.120633 9.728809 9.891890 5.845354 7.487083 40 H 4.918629 7.345924 8.076869 3.669613 5.634475 41 H 6.582323 4.511638 2.585811 2.263553 3.718126 42 H 8.834635 4.505935 2.589361 5.990215 6.015616 43 H 7.292480 2.556686 4.508712 5.761354 5.358220 44 H 4.094056 2.295703 6.139564 3.359636 2.079054 45 H 3.531417 3.836881 6.740415 2.705415 2.048342 46 H 4.207465 4.672275 5.544079 2.582968 5.136757 47 H 3.481196 4.401043 6.593434 3.918878 5.940890 48 H 4.619399 3.527803 4.881477 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482065 6.443336 0.000000 9 N 9.226586 11.342693 7.628482 0.000000 10 C 1.319579 1.359508 5.770114 10.036167 0.000000 11 C 2.201611 1.320761 5.661929 11.376814 2.088952 12 C 2.435770 3.602661 3.348443 10.005661 3.475211 13 C 3.281137 4.363906 2.969611 10.015948 4.256212 14 C 4.615674 5.856869 2.477355 10.048673 5.712440 15 C 5.708992 6.853448 3.164243 10.350445 6.722957 16 C 4.749007 6.427869 1.301753 8.885607 6.008126 17 C 6.099328 8.074747 2.308079 7.753205 7.416389 18 C 5.304607 7.403416 1.381215 6.859984 6.612607 19 C 8.300329 10.467770 6.487943 1.157946 9.191654 20 C 5.693787 7.918926 2.466475 5.385840 6.928475 21 C 6.611554 8.855783 3.731814 4.830907 7.810697 22 C 7.333169 9.587399 4.877087 3.508290 8.431430 23 C 7.243574 9.466359 5.082413 2.596086 8.249638 24 C 6.415820 8.595053 4.250707 3.508462 7.416981 25 C 5.584980 7.778817 2.869287 4.832009 6.711746 26 C 3.966887 4.255794 4.433908 11.371265 4.564696 27 C 4.309442 4.309964 5.216097 11.583681 4.638587 28 C 5.373037 4.838845 6.564553 12.912241 5.451625 29 C 6.065404 5.296596 7.223297 13.976322 6.130117 30 C 5.827471 5.248695 6.683728 13.808636 6.073687 31 C 4.845501 4.745990 5.348102 12.568453 5.338819 32 H 2.099663 2.152073 6.403162 9.774055 1.080750 33 H 3.229925 2.150880 6.134310 12.304560 3.150092 34 H 3.217493 4.979448 1.976961 8.180744 4.341021 35 H 5.108580 6.100740 3.321218 10.943527 6.142664 36 H 6.975707 8.973566 3.350934 7.706434 8.281770 37 H 6.982015 9.175318 4.069057 5.637124 8.205647 38 H 8.167504 10.404956 5.836395 3.487778 9.238067 39 H 6.667134 8.741527 4.893225 3.488136 7.547673 40 H 5.161540 7.248513 2.520734 5.647754 6.258828 41 H 4.109479 4.393256 4.984461 10.807249 4.448878 42 H 7.001832 6.003193 8.298368 14.986521 6.937797 43 H 6.624274 5.926024 7.431449 14.701290 6.846816 44 H 3.264476 3.970734 4.034928 10.905931 4.128855 45 H 2.522229 4.196796 2.734153 9.136949 3.756747 46 H 5.583956 6.872679 2.968155 9.612579 6.585678 47 H 6.624212 7.853824 3.464353 10.531163 7.700269 48 H 6.029485 6.830855 4.169262 11.308437 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340070 1.550130 0.000000 14 C 4.754891 2.547283 1.559951 0.000000 15 C 5.827476 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956880 2.518746 1.506673 2.483358 17 C 7.216385 4.762540 4.810460 3.914174 4.677892 18 C 6.681674 4.355876 4.268418 3.669688 4.344136 19 C 10.416577 8.933487 8.936499 8.922324 9.254557 20 C 7.409490 5.334384 5.286925 4.936467 5.475238 21 C 8.398694 6.367449 6.524059 6.143312 6.765022 22 C 9.285868 7.447329 7.593876 7.342763 7.879347 23 C 9.287172 7.636962 7.628052 7.536795 7.918091 24 C 8.404548 6.804712 6.607447 6.599829 6.859178 25 C 7.419856 5.607556 5.350482 5.236930 5.548554 26 C 3.205176 2.506618 1.523976 2.531176 3.006356 27 C 3.594058 3.568980 2.537009 3.623709 3.675211 28 C 4.222021 4.698987 3.806990 4.768801 4.683465 29 C 4.521133 5.054612 4.348157 5.121301 5.137053 30 C 4.213005 4.367993 3.843130 4.414478 4.679503 31 C 3.557297 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181542 6.619171 7.568813 33 H 1.081515 2.856638 3.538444 4.810243 5.840289 34 H 4.351809 2.646190 1.931004 2.508572 3.070568 35 H 4.876037 2.762128 2.165293 1.092967 2.159861 36 H 8.138725 5.719031 5.868398 4.950106 5.679103 37 H 8.633930 6.514793 6.807200 6.304222 7.042338 38 H 10.124756 8.307048 8.553993 8.274183 8.860393 39 H 8.659624 7.269142 6.956545 7.080029 7.201819 40 H 6.866551 5.127074 4.638555 4.612628 4.771448 41 H 3.908500 3.821085 2.739792 3.875012 3.818863 42 H 5.344768 6.099647 5.431097 6.173065 6.106082 43 H 4.865552 5.044485 4.688204 5.085153 5.396690 44 H 2.735430 1.091195 2.189014 2.810151 4.234037 45 H 3.311898 1.091434 2.178565 2.765692 4.189236 46 H 6.002361 4.198433 2.770035 2.164948 1.092005 47 H 6.785668 4.710259 3.502132 2.169575 1.092006 48 H 5.788164 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487257 3.722056 1.400473 26 C 3.861005 6.236264 5.758572 10.318898 6.777135 27 C 4.886595 7.252286 6.584915 10.595247 7.417063 28 C 6.136644 8.537553 7.934977 11.942421 8.798404 29 C 6.574808 8.974376 8.560386 12.966978 9.573349 30 C 5.854584 8.179598 7.946957 12.749732 9.092329 31 C 4.506720 6.814241 6.585724 11.490145 7.752048 32 H 6.804150 8.042636 7.147520 9.022820 7.256870 33 H 5.687869 7.593082 7.199475 11.312854 8.078831 34 H 2.488033 4.243603 3.227804 7.126633 3.828782 35 H 2.120851 4.259244 4.328789 9.803534 5.703656 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818145 2.734778 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673665 3.405601 39 H 6.185304 5.879681 4.636447 2.673585 3.405832 40 H 3.776383 4.027545 2.685850 4.597476 2.150748 41 H 4.924710 7.180033 6.336576 9.862507 6.983314 42 H 7.639927 10.041116 9.638480 13.991992 10.646734 43 H 6.488475 8.720481 8.631208 13.624320 9.850668 44 H 3.342561 5.069288 4.941289 9.816895 6.063082 45 H 2.572015 3.923582 3.506233 8.053263 4.429929 46 H 2.756917 4.791070 4.173850 8.553418 5.068254 47 H 2.695009 4.494712 4.395690 9.426655 5.581011 48 H 3.437686 5.711738 5.399023 10.228917 6.520758 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038043 9.086331 9.047944 7.954688 6.739801 27 C 8.738539 9.656452 9.421634 8.214832 7.122578 28 C 10.120455 11.042319 10.789782 9.564605 8.492863 29 C 10.854580 11.875526 11.751694 10.584788 9.432896 30 C 10.305532 11.423897 11.461379 10.390620 9.153041 31 C 8.942642 10.082183 10.175388 9.153624 7.886719 32 H 8.057342 8.513204 8.222607 7.434673 6.917382 33 H 9.090618 10.065538 10.130585 9.236216 8.169362 34 H 5.154217 6.040919 5.872239 4.756052 3.572888 35 H 6.798312 8.069826 8.394562 7.545691 6.169636 36 H 2.924803 4.245393 5.261254 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326010 9.129250 8.760773 7.498905 6.507919 42 H 11.933861 12.945197 12.795222 11.608932 10.477283 43 H 11.013733 12.184157 12.307317 11.285661 10.016054 44 H 7.009813 8.170623 8.489901 7.732976 6.498059 45 H 5.365353 6.456621 6.741961 6.029461 4.846997 46 H 6.425036 7.410682 7.279933 6.124908 4.893541 47 H 6.780321 7.933990 8.075685 7.110594 5.798353 48 H 7.825467 8.926277 8.915600 7.805040 6.523249 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462005 6.242866 7.012813 7.067956 33 H 3.045926 3.541866 3.909879 3.885654 3.429397 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743143 4.022332 4.969867 5.021929 4.066189 36 H 7.287325 8.326285 9.605120 10.008583 9.167338 37 H 8.326616 9.165929 10.529943 11.148007 10.475234 38 H 10.060324 10.675463 12.061580 12.863414 12.365177 39 H 8.191122 8.269000 9.570589 10.685176 10.631313 40 H 5.930213 6.197174 7.547904 8.539846 8.353061 41 H 2.150819 1.082289 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918369 4.970059 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347299 3.693909 4.799850 5.516136 5.289570 47 H 4.007518 4.730843 5.656447 5.989887 5.435209 48 H 2.667808 3.178175 3.938527 4.280688 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374538 0.000000 33 H 2.971434 4.165303 0.000000 34 H 4.434302 4.969838 4.927919 0.000000 35 H 2.796882 7.125157 4.719165 3.514309 0.000000 36 H 7.806053 8.863899 8.517269 5.284339 5.202043 37 H 9.093736 8.522307 9.255459 5.683284 6.805678 38 H 11.009832 9.281924 10.905758 7.064999 8.938920 39 H 9.467029 7.469942 9.522380 5.036752 8.088367 40 H 7.143057 6.522862 7.582607 2.782087 5.628250 41 H 3.371854 5.124219 4.131616 3.185921 4.516424 42 H 3.388285 7.770963 4.647668 6.937098 6.028658 43 H 2.134573 7.861042 3.941256 6.556686 4.534350 44 H 2.800193 5.165190 2.693353 3.631602 2.579422 45 H 4.099314 4.605137 3.798211 2.526670 3.094749 46 H 4.288235 7.320814 6.178276 2.622842 3.062951 47 H 4.441882 8.546476 6.759168 3.892476 2.514694 48 H 3.111375 7.776527 5.647440 3.724592 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304478 0.000000 38 H 4.709017 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753938 4.298274 4.959765 2.479107 0.000000 41 H 8.256805 8.866062 10.171236 7.448361 5.535002 42 H 11.070797 12.231090 13.937436 11.670291 9.564899 43 H 9.656352 11.097755 13.092239 11.580588 9.260354 44 H 5.955228 7.009403 8.973263 8.261339 6.070334 45 H 4.829218 5.475339 7.278092 6.601114 4.538505 46 H 5.804301 6.860689 8.437858 6.353026 4.008990 47 H 5.388529 6.968588 8.867210 7.527361 5.132983 48 H 6.710722 8.105308 9.917959 8.070489 5.680441 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967393 4.507337 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522395 6.479087 6.126369 4.755357 4.377984 47 H 4.895799 6.910308 6.019847 4.914842 4.848756 48 H 3.518339 5.183179 4.621496 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867786994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000029 -0.000002913 -0.000001206 2 9 -0.000000988 -0.000001324 -0.000000252 3 9 0.000000963 0.000002826 0.000000935 4 8 0.000000321 0.000000927 0.000000231 5 7 -0.000002055 0.000000638 0.000000911 6 7 -0.000002084 0.000001547 0.000001264 7 7 -0.000002900 0.000002013 0.000001474 8 7 0.000000651 -0.000000881 -0.000000553 9 7 0.000001337 0.000001232 0.000000185 10 6 -0.000002618 0.000002148 0.000001642 11 6 -0.000002360 0.000001289 0.000001107 12 6 -0.000001320 -0.000000125 0.000000268 13 6 0.000000060 -0.000000200 -0.000000026 14 6 0.000000412 -0.000001107 -0.000000581 15 6 0.000001844 -0.000000875 -0.000000899 16 6 0.000000454 -0.000001449 -0.000000732 17 6 0.000000208 -0.000002581 -0.000001132 18 6 0.000000431 -0.000001476 -0.000000710 19 6 0.000001018 0.000000872 -0.000000081 20 6 0.000000613 -0.000000884 -0.000000528 21 6 0.000000217 -0.000001353 -0.000000593 22 6 0.000000474 -0.000000866 -0.000000432 23 6 0.000000989 0.000000220 -0.000000145 24 6 0.000001401 0.000000689 -0.000000020 25 6 0.000001215 0.000000149 -0.000000254 26 6 -0.000000068 0.000000378 0.000000210 27 6 0.000000447 0.000001489 0.000000486 28 6 0.000000623 0.000001795 0.000000473 29 6 0.000000009 0.000001097 0.000000507 30 6 -0.000000497 0.000000068 0.000000160 31 6 -0.000000431 -0.000000289 -0.000000016 32 1 -0.000002778 0.000002893 0.000001941 33 1 -0.000002592 0.000000754 0.000001032 34 1 0.000000489 0.000000522 0.000000101 35 1 0.000000126 -0.000001739 -0.000000749 36 1 0.000000027 -0.000003224 -0.000001330 37 1 -0.000000247 -0.000002192 -0.000000838 38 1 0.000000070 -0.000001206 -0.000000532 39 1 0.000001791 0.000001557 0.000000139 40 1 0.000001500 0.000000557 -0.000000185 41 1 0.000000856 0.000001982 0.000000578 42 1 0.000000099 0.000001440 0.000000542 43 1 -0.000000806 -0.000000502 0.000000016 44 1 -0.000001855 -0.000000888 0.000000131 45 1 -0.000001473 -0.000000585 0.000000163 46 1 0.000002236 -0.000000216 -0.000000675 47 1 0.000002261 -0.000001608 -0.000001266 48 1 0.000001898 -0.000000601 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003224 RMS 0.000001226 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 0.000000058 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 103 DE= -2.73D-12 DEPred=-1.05D-11 R= 2.61D-01 Trust test= 2.61D-01 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 Eigenvalues --- 0.00122 0.00272 0.00299 0.00373 0.00606 Eigenvalues --- 0.00729 0.00944 0.01003 0.01383 0.01636 Eigenvalues --- 0.01772 0.01808 0.01926 0.02061 0.02102 Eigenvalues --- 0.02148 0.02153 0.02169 0.02197 0.02200 Eigenvalues --- 0.02209 0.02211 0.02224 0.02233 0.02247 Eigenvalues --- 0.02258 0.02265 0.02276 0.02306 0.02393 Eigenvalues --- 0.02496 0.02748 0.02844 0.03673 0.04526 Eigenvalues --- 0.04834 0.04957 0.05136 0.05500 0.05566 Eigenvalues --- 0.05664 0.05955 0.06743 0.07073 0.07384 Eigenvalues --- 0.07716 0.08524 0.08679 0.09381 0.12616 Eigenvalues --- 0.14465 0.15400 0.15527 0.15879 0.15976 Eigenvalues --- 0.15984 0.15986 0.15995 0.15999 0.16001 Eigenvalues --- 0.16010 0.16046 0.16204 0.17708 0.18080 Eigenvalues --- 0.19247 0.19882 0.20825 0.21951 0.22022 Eigenvalues --- 0.22645 0.22870 0.23124 0.23347 0.23894 Eigenvalues --- 0.24101 0.24662 0.24787 0.24891 0.24911 Eigenvalues --- 0.25039 0.25191 0.25910 0.26639 0.26698 Eigenvalues --- 0.27734 0.29320 0.30228 0.30673 0.30993 Eigenvalues --- 0.33276 0.33574 0.34231 0.34497 0.34606 Eigenvalues --- 0.34638 0.34725 0.34990 0.35377 0.35489 Eigenvalues --- 0.35493 0.35534 0.35555 0.35580 0.35593 Eigenvalues --- 0.35756 0.36002 0.36105 0.36502 0.37368 Eigenvalues --- 0.38586 0.39319 0.39929 0.41898 0.42540 Eigenvalues --- 0.42823 0.43589 0.45724 0.45852 0.46173 Eigenvalues --- 0.46667 0.46881 0.47081 0.47266 0.47596 Eigenvalues --- 0.48086 0.49212 0.50049 0.50909 0.52624 Eigenvalues --- 0.52958 0.53611 0.54124 0.56071 0.59985 Eigenvalues --- 0.64572 0.67714 1.29603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.97231724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.22378889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 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 0.000289 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.685366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962955 7.948328 6.665653 2 9 0 -2.010538 10.803475 2.889449 3 9 0 2.351605 9.527664 -0.056455 4 8 0 1.107011 8.410755 4.443516 5 7 0 1.133735 11.171714 5.057073 6 7 0 2.183315 10.902734 5.859248 7 7 0 2.699737 12.558023 4.411450 8 7 0 -0.483226 7.355958 6.490841 9 7 0 3.712830 4.223719 12.038444 10 6 0 3.095121 11.758176 5.437207 11 6 0 1.460160 12.154688 4.198901 12 6 0 -0.086835 10.393313 5.138223 13 6 0 -0.044896 9.172986 4.183264 14 6 0 -1.330323 8.308388 4.366555 15 6 0 -1.303914 7.079802 3.447396 16 6 0 -1.463446 7.861276 5.799187 17 6 0 -2.194607 7.256430 8.036318 18 6 0 -0.876034 7.013185 7.769889 19 6 0 2.938072 4.697165 11.319808 20 6 0 0.107410 6.424089 8.696802 21 6 0 -0.143018 6.371328 10.074298 22 6 0 0.779586 5.802855 10.938213 23 6 0 1.975698 5.284861 10.427230 24 6 0 2.242305 5.339587 9.054874 25 6 0 1.310049 5.907153 8.199045 26 6 0 0.061694 9.664242 2.744581 27 6 0 1.175948 9.352378 1.966561 28 6 0 1.266832 9.841267 0.672432 29 6 0 0.287977 10.639848 0.103560 30 6 0 -0.828560 10.956984 0.870731 31 6 0 -0.919294 10.467342 2.162862 32 1 0 4.075979 11.811353 5.887886 33 1 0 0.771400 12.538898 3.458856 34 1 0 0.972247 7.973983 5.304243 35 1 0 -2.195426 8.928843 4.119152 36 1 0 -2.751086 7.052153 8.938957 37 1 0 -1.057088 6.791753 10.479514 38 1 0 0.584351 5.765152 12.003831 39 1 0 3.171202 4.936813 8.667210 40 1 0 1.505638 5.946988 7.133777 41 1 0 1.965958 8.735320 2.374571 42 1 0 0.401522 11.001117 -0.911386 43 1 0 -1.627585 11.577874 0.483146 44 1 0 -0.935389 11.038211 4.904195 45 1 0 -0.170951 10.053469 6.171984 46 1 0 -0.416174 6.479066 3.655983 47 1 0 -2.191947 6.465888 3.611667 48 1 0 -1.283448 7.386410 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828942 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660081 4.226031 4.800650 0.000000 5 N 5.455330 3.836749 5.507656 2.828438 0.000000 6 N 5.988565 5.139840 6.075745 3.061484 1.348130 7 N 7.641781 5.251820 5.409847 4.442706 2.188846 8 N 2.555487 5.214218 7.457858 2.798748 4.385230 9 N 9.343753 12.639393 13.276722 9.055634 10.181646 10 C 7.261151 5.785350 5.975644 4.018112 2.082180 11 C 6.583485 3.947934 5.079762 3.768498 1.345083 12 C 4.072231 2.987616 5.803449 2.416283 1.449926 13 C 4.022078 2.862900 4.883055 1.405566 2.479441 14 C 2.842707 2.978254 5.882708 2.440697 3.840187 15 C 3.723430 3.830974 5.624218 2.928524 5.027617 16 C 1.734033 4.174017 7.184706 2.957536 4.272597 17 C 1.716917 6.253453 9.556125 5.014117 5.939967 18 C 2.539502 6.282682 8.831303 4.117089 5.356482 19 C 8.188610 11.525915 12.373238 8.026638 9.186799 20 C 3.984471 7.575624 9.554481 4.799634 6.069672 21 C 4.696577 8.646017 10.900356 6.117805 7.060195 22 C 6.071610 9.877935 11.714443 7.006386 7.971065 23 C 6.755280 10.156934 11.315932 6.806663 8.012648 24 C 6.293539 9.271095 10.028372 5.655580 7.157167 25 C 4.977575 7.949344 9.074481 4.518102 6.133407 26 C 5.240961 2.369173 3.620518 2.355907 2.961311 27 C 6.417425 3.620924 2.346378 2.650795 3.586507 28 C 7.575818 4.072120 1.344007 4.036457 4.583981 29 C 7.802173 3.615401 2.349706 4.947210 5.053264 30 C 6.869409 2.344324 3.607781 4.795259 4.628409 31 C 5.549515 1.353413 4.062899 3.679245 3.617668 32 H 8.066875 6.859455 6.597263 4.739730 3.123490 33 H 6.730698 3.327926 4.891011 4.257200 2.134192 34 H 4.164122 4.768046 5.749229 0.974568 3.211333 35 H 2.834639 2.249577 6.202401 3.358529 4.122315 36 H 2.452739 7.156632 10.634051 6.077804 6.865249 37 H 4.417639 8.637827 11.406623 6.613453 7.306616 38 H 6.770952 10.732665 12.756574 8.026877 8.819875 39 H 7.120628 9.728858 9.891915 5.845404 7.487213 40 H 4.918620 7.345970 8.076901 3.669680 5.634605 41 H 6.582319 4.511638 2.585811 2.263552 3.718122 42 H 8.834634 4.505934 2.589362 5.990214 6.015625 43 H 7.292477 2.556686 4.508712 5.761353 5.358233 44 H 4.094037 2.295702 6.139555 3.359635 2.079055 45 H 3.531377 3.836876 6.740416 2.705420 2.048341 46 H 4.207485 4.672267 5.544073 2.582968 5.136752 47 H 3.481223 4.401041 6.593440 3.918878 5.940889 48 H 4.619412 3.527793 4.881486 3.307980 5.218764 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482072 6.443338 0.000000 9 N 9.226653 11.342752 7.628481 0.000000 10 C 1.319579 1.359508 5.770115 10.036231 0.000000 11 C 2.201611 1.320761 5.661938 11.376872 2.088952 12 C 2.435769 3.602660 3.348466 10.005719 3.475210 13 C 3.281140 4.363893 2.969618 10.015968 4.256206 14 C 4.615671 5.856860 2.477354 10.048671 5.712433 15 C 5.708994 6.853432 3.164229 10.350413 6.722949 16 C 4.748994 6.427857 1.301753 8.885606 6.008110 17 C 6.099293 8.074724 2.308079 7.753204 7.416354 18 C 5.304598 7.403410 1.381215 6.859983 6.612595 19 C 8.300389 10.467822 6.487942 1.157946 9.191710 20 C 5.693800 7.918937 2.466475 5.385839 6.928482 21 C 6.611514 8.855750 3.731810 4.830907 7.810652 22 C 7.333151 9.587383 4.877084 3.508290 8.431406 23 C 7.243622 9.466400 5.082412 2.596086 8.249681 24 C 6.415926 8.595141 4.250710 3.508461 7.417081 25 C 5.585076 7.778894 2.869292 4.832008 6.711833 26 C 3.966900 4.255784 4.433912 11.371279 4.564699 27 C 4.309455 4.309940 5.216096 11.583685 4.638586 28 C 5.373054 4.838826 6.564552 12.912242 5.451629 29 C 6.065423 5.296594 7.223298 13.976330 6.130131 30 C 5.827490 5.248705 6.683732 13.808653 6.073704 31 C 4.845515 4.745997 5.348108 12.568474 5.338831 32 H 2.099662 2.152073 6.403159 9.774121 1.080750 33 H 3.229925 2.150880 6.134320 12.304615 3.150092 34 H 3.217499 4.979431 1.976960 8.180755 4.341013 35 H 5.108577 6.100739 3.321220 10.943531 6.142661 36 H 6.975665 8.973539 3.350934 7.706431 8.281729 37 H 6.981922 9.175239 4.069049 5.637126 8.205550 38 H 8.167456 10.404913 5.836390 3.487778 9.238011 39 H 6.667292 8.741660 4.893230 3.488135 7.547828 40 H 5.161694 7.248636 2.520743 5.647754 6.258970 41 H 4.109489 4.393219 4.984458 10.807246 4.448866 42 H 7.001853 6.003194 8.298368 14.986527 6.937813 43 H 6.624292 5.926043 7.431455 14.701311 6.846838 44 H 3.264475 3.970740 4.034958 10.905997 4.128857 45 H 2.522226 4.196799 2.734182 9.137019 3.756747 46 H 5.583956 6.872653 2.968139 9.612540 6.585663 47 H 6.624209 7.853811 3.464332 10.531111 7.700260 48 H 6.029494 6.830844 4.169252 11.308408 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340058 1.550131 0.000000 14 C 4.754885 2.547283 1.559951 0.000000 15 C 5.827463 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956880 2.518744 1.506673 2.483358 17 C 7.216371 4.762530 4.810454 3.914174 4.677898 18 C 6.681676 4.355888 4.268420 3.669688 4.344130 19 C 10.416630 8.933541 8.936517 8.922323 9.254527 20 C 7.409508 5.334413 5.286933 4.936466 5.475222 21 C 8.398673 6.367445 6.524048 6.143307 6.765016 22 C 9.285865 7.447340 7.593872 7.342758 7.879334 23 C 9.287215 7.637009 7.628068 7.536794 7.918064 24 C 8.404630 6.804792 6.607482 6.599831 6.859141 25 C 7.419931 5.607633 5.350518 5.236933 5.548520 26 C 3.205164 2.506617 1.523976 2.531177 3.006354 27 C 3.594031 3.568979 2.537009 3.623711 3.675213 28 C 4.221999 4.698986 3.806990 4.768804 4.683466 29 C 4.521125 5.054612 4.348157 5.121302 5.137050 30 C 4.213009 4.367994 3.843130 4.414478 4.679498 31 C 3.557301 3.090508 2.553811 3.112281 3.643266 32 H 3.132580 4.461149 5.181537 6.619163 7.568805 33 H 1.081515 2.856637 3.538428 4.810237 5.840273 34 H 4.351796 2.646201 1.931006 2.508568 3.070562 35 H 4.876037 2.762125 2.165293 1.092967 2.159861 36 H 8.138709 5.719017 5.868391 4.950106 5.679112 37 H 8.633869 6.514753 6.807170 6.304213 7.042342 38 H 10.124729 8.307042 8.553979 8.274177 8.860385 39 H 8.659744 7.269247 6.956596 7.080034 7.201773 40 H 6.866665 5.127183 4.638614 4.612634 4.771399 41 H 3.908464 3.821083 2.739791 3.875015 3.818869 42 H 5.344762 6.099647 5.431097 6.173066 6.106080 43 H 4.865565 5.044486 4.688205 5.085152 5.396684 44 H 2.735437 1.091195 2.189015 2.810154 4.234038 45 H 3.311902 1.091435 2.178565 2.765687 4.189234 46 H 6.002339 4.198432 2.770032 2.164948 1.092005 47 H 6.785659 4.710259 3.502132 2.169575 1.092006 48 H 5.788153 4.239753 2.812238 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702042 0.000000 20 C 3.595730 2.535411 1.474233 4.227893 0.000000 21 C 4.715936 3.024200 2.501918 3.721187 1.401068 22 C 5.973097 4.402238 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539946 4.939426 3.765123 2.454939 2.421185 25 C 4.155742 3.758941 2.487255 3.722055 1.400473 26 C 3.861005 6.236260 5.758573 10.318911 6.777140 27 C 4.886594 7.252282 6.584912 10.595250 7.417061 28 C 6.136644 8.537551 7.934975 11.942422 8.798403 29 C 6.574808 8.974374 8.560386 12.966985 9.573350 30 C 5.854585 8.179598 7.946960 12.749747 9.092335 31 C 4.506721 6.814240 6.585729 11.490164 7.752057 32 H 6.804131 8.042595 7.147501 9.022875 7.256870 33 H 5.687867 7.593077 7.199482 11.312904 8.078852 34 H 2.488026 4.243593 3.227799 7.126642 3.828782 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601586 2.936682 37 H 4.818140 2.734791 2.724680 4.588540 2.160855 38 H 6.861838 5.068301 4.649363 2.673666 3.405600 39 H 6.185306 5.879673 4.636446 2.673584 3.405832 40 H 3.776386 4.027534 2.685847 4.597476 2.150748 41 H 4.924709 7.180028 6.336570 9.862503 6.983309 42 H 7.639928 10.041114 9.638479 13.991998 10.646735 43 H 6.488477 8.720482 8.631213 13.624339 9.850678 44 H 3.342570 5.069289 4.941312 9.816958 6.063120 45 H 2.572010 3.923564 3.506247 8.053330 4.429966 46 H 2.756919 4.791080 4.173844 8.553382 5.068236 47 H 2.695007 4.494719 4.395677 9.426607 5.580985 48 H 3.437686 5.711743 5.399018 10.228890 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038031 9.086325 9.047955 7.954716 6.739829 27 C 8.738520 9.656437 9.421635 8.214852 7.122599 28 C 10.120437 11.042303 10.789783 9.564622 8.492881 29 C 10.854567 11.875517 11.751699 10.584809 9.432916 30 C 10.305525 11.423895 11.461392 10.390647 9.153066 31 C 8.942637 10.082183 10.175405 9.153655 7.886748 32 H 8.057286 8.513170 8.222646 7.434778 6.917471 33 H 9.090608 10.065541 10.130627 9.236290 8.169429 34 H 5.154197 6.040905 5.872247 4.756082 3.572922 35 H 6.798310 8.069826 8.394565 7.545698 6.169642 36 H 2.924814 4.245399 5.261251 5.280177 4.283843 37 H 1.084657 2.135813 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325986 9.129228 8.760769 7.498921 6.507937 42 H 11.933848 12.945187 12.795226 11.608950 10.477301 43 H 11.013730 12.184160 12.307334 11.285689 10.016080 44 H 7.009823 8.170647 8.489957 7.733058 6.498137 45 H 5.365352 6.456639 6.742021 6.029556 4.847090 46 H 6.425028 7.410667 7.279901 6.124862 4.893499 47 H 6.780314 7.933972 8.075642 7.110531 5.798293 48 H 7.825460 8.926265 8.915577 7.805009 6.523221 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381536 2.718915 2.393321 1.384768 32 H 5.532173 5.462008 6.242876 7.012832 7.067976 33 H 3.045902 3.541823 3.909837 3.885628 3.429390 34 H 3.199680 3.616848 5.002720 5.884060 5.638903 35 H 2.743146 4.022337 4.969873 5.021933 4.066192 36 H 7.287321 8.326280 9.605117 10.008581 9.167338 37 H 8.326588 9.165895 10.529910 11.147980 10.475213 38 H 10.060308 10.675438 12.061555 12.863396 12.365167 39 H 8.191164 8.269036 9.570621 10.685209 10.631352 40 H 5.930261 6.197217 7.547941 8.539881 8.353100 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746980 3.991174 4.918361 4.970052 4.035696 45 H 3.457269 4.471157 5.688350 6.113937 5.417754 46 H 3.347291 3.693904 4.799843 5.516126 5.289560 47 H 4.007518 4.730847 5.656451 5.989889 5.435209 48 H 2.667809 3.178184 3.938534 4.280687 3.910524 31 32 33 34 35 31 C 0.000000 32 H 6.374552 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434303 4.969829 4.927904 0.000000 35 H 2.796885 7.125153 4.719168 3.514306 0.000000 36 H 7.806052 8.863850 8.517264 5.284328 5.202042 37 H 9.093714 8.522195 9.255414 5.683247 6.805672 38 H 11.009824 9.281853 10.905743 7.064976 8.938919 39 H 9.467072 7.470112 9.522484 5.036800 8.088377 40 H 7.143101 6.523011 7.582705 2.782159 5.628258 41 H 3.371854 5.124212 4.131567 3.185918 4.516429 42 H 3.388285 7.770985 4.647644 6.937097 6.028663 43 H 2.134573 7.861067 3.941262 6.556686 4.534352 44 H 2.800189 5.165192 2.693361 3.631613 2.579422 45 H 4.099312 4.605136 3.798215 2.526685 3.094738 46 H 4.288227 7.320800 6.178248 2.622832 3.062951 47 H 4.441882 8.546465 6.759158 3.892466 2.514696 48 H 3.111369 7.776528 5.647421 3.724590 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304507 0.000000 38 H 4.709030 2.464097 0.000000 39 H 6.294601 4.960210 4.302439 0.000000 40 H 4.753921 4.298273 4.959765 2.479108 0.000000 41 H 8.256799 8.866023 10.171204 7.448395 5.535046 42 H 11.070796 12.231063 13.937417 11.670322 9.564932 43 H 9.656353 11.097738 13.092234 11.580629 9.260391 44 H 5.955226 7.009379 8.973271 8.261443 6.070437 45 H 4.829196 5.475295 7.278090 6.601236 4.538632 46 H 5.804313 6.860693 8.437849 6.352969 4.008929 47 H 5.388540 6.968603 8.867203 7.527282 5.132899 48 H 6.710729 8.105310 9.917951 8.070450 5.680403 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485546 5.967386 4.507333 0.000000 45 H 4.552388 7.169371 6.066998 1.778024 0.000000 46 H 3.522393 6.479077 6.126357 4.755357 4.377985 47 H 4.895805 6.910310 6.019846 4.914845 4.848751 48 H 3.518352 5.183178 4.621486 4.442039 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864292314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000002 0.000020 -0.000026 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1359 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3559. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3131 1481. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000136 -0.000002896 -0.000001162 2 9 -0.000000971 -0.000001405 -0.000000298 3 9 0.000001037 0.000002813 0.000000816 4 8 0.000000510 0.000000622 0.000000431 5 7 -0.000001689 0.000000782 0.000000631 6 7 -0.000002093 0.000001208 0.000000967 7 7 -0.000002871 0.000002144 0.000001758 8 7 0.000000664 -0.000000922 -0.000000602 9 7 0.000001345 0.000001260 0.000000193 10 6 -0.000002551 0.000002353 0.000001653 11 6 -0.000002629 0.000001177 0.000001256 12 6 -0.000001614 -0.000000405 0.000000410 13 6 -0.000000240 0.000000270 0.000000067 14 6 0.000000594 -0.000001149 -0.000000620 15 6 0.000001819 -0.000000810 -0.000000773 16 6 0.000000289 -0.000001536 -0.000000705 17 6 0.000000032 -0.000002533 -0.000001027 18 6 0.000000490 -0.000001448 -0.000000829 19 6 0.000001019 0.000000863 -0.000000015 20 6 0.000000635 -0.000000879 -0.000000576 21 6 0.000000164 -0.000001423 -0.000000540 22 6 0.000000296 -0.000000810 -0.000000426 23 6 0.000001117 0.000000162 -0.000000219 24 6 0.000001374 0.000000769 -0.000000013 25 6 0.000001232 0.000000217 -0.000000326 26 6 -0.000000033 0.000000443 0.000000095 27 6 0.000000523 0.000001381 0.000000343 28 6 0.000000462 0.000001728 0.000000741 29 6 0.000000014 0.000001212 0.000000388 30 6 -0.000000365 0.000000083 0.000000092 31 6 -0.000000540 -0.000000311 0.000000108 32 1 -0.000002761 0.000002905 0.000001938 33 1 -0.000002513 0.000000771 0.000000973 34 1 0.000000504 0.000000614 0.000000002 35 1 0.000000102 -0.000001753 -0.000000771 36 1 0.000000060 -0.000003247 -0.000001320 37 1 -0.000000249 -0.000002243 -0.000000834 38 1 0.000000051 -0.000001257 -0.000000515 39 1 0.000001847 0.000001599 0.000000125 40 1 0.000001521 0.000000595 -0.000000161 41 1 0.000000812 0.000001973 0.000000585 42 1 0.000000105 0.000001443 0.000000575 43 1 -0.000000831 -0.000000467 0.000000041 44 1 -0.000001779 -0.000000925 0.000000206 45 1 -0.000001425 -0.000000506 0.000000152 46 1 0.000002210 -0.000000214 -0.000000719 47 1 0.000002257 -0.000001609 -0.000001288 48 1 0.000001932 -0.000000642 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003247 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000059 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 104 DE= 4.91D-11 DEPred=-3.69D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 Eigenvalues --- 0.00139 0.00264 0.00327 0.00460 0.00583 Eigenvalues --- 0.00728 0.00970 0.01031 0.01417 0.01636 Eigenvalues --- 0.01751 0.01806 0.01925 0.02062 0.02102 Eigenvalues --- 0.02148 0.02153 0.02170 0.02198 0.02200 Eigenvalues --- 0.02209 0.02212 0.02224 0.02233 0.02246 Eigenvalues --- 0.02258 0.02265 0.02279 0.02313 0.02398 Eigenvalues --- 0.02495 0.02712 0.02859 0.03673 0.04517 Eigenvalues --- 0.04818 0.05001 0.05140 0.05468 0.05571 Eigenvalues --- 0.05665 0.05965 0.06733 0.07025 0.07624 Eigenvalues --- 0.07752 0.08522 0.08675 0.09392 0.12571 Eigenvalues --- 0.14390 0.15329 0.15555 0.15871 0.15977 Eigenvalues --- 0.15979 0.15986 0.15992 0.15999 0.16002 Eigenvalues --- 0.16011 0.16035 0.16200 0.17623 0.18098 Eigenvalues --- 0.19255 0.19906 0.21010 0.21836 0.22024 Eigenvalues --- 0.22545 0.22889 0.23137 0.23360 0.23879 Eigenvalues --- 0.24085 0.24655 0.24814 0.24884 0.24910 Eigenvalues --- 0.25035 0.25134 0.25921 0.26617 0.26790 Eigenvalues --- 0.27642 0.29325 0.30271 0.30720 0.31047 Eigenvalues --- 0.33338 0.33882 0.34350 0.34490 0.34640 Eigenvalues --- 0.34661 0.34729 0.34986 0.35375 0.35489 Eigenvalues --- 0.35495 0.35540 0.35553 0.35576 0.35604 Eigenvalues --- 0.35760 0.36000 0.36202 0.36541 0.37720 Eigenvalues --- 0.38397 0.39353 0.39725 0.41876 0.42498 Eigenvalues --- 0.42631 0.43554 0.45736 0.45863 0.46177 Eigenvalues --- 0.46743 0.46913 0.47085 0.47209 0.47593 Eigenvalues --- 0.48089 0.49281 0.50011 0.51716 0.52625 Eigenvalues --- 0.53131 0.53627 0.54084 0.56084 0.59995 Eigenvalues --- 0.64659 0.67731 1.29495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-8.27233037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39363464D-03 Quartic linear search produced a step of -0.80944. Iteration 1 RMS(Cart)= 0.00003945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86841 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1.90416 A21 1.91242 -0.00000 -0.00000 0.00000 0.00000 1.91243 A22 1.93156 -0.00000 -0.00000 0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 -0.00000 0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 -0.00000 0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 -0.00000 0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 -0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 -0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A39 1.98794 0.00000 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D28 0.01259 0.00000 0.00000 -0.00000 -0.00000 0.01259 D29 3.14125 0.00000 0.00001 -0.00000 0.00000 3.14125 D30 0.94911 0.00000 0.00001 -0.00000 0.00001 0.94912 D31 3.07601 -0.00000 0.00001 -0.00000 0.00001 3.07602 D32 -1.09154 -0.00000 0.00001 -0.00000 0.00001 -1.09154 D33 3.06956 0.00000 0.00001 -0.00000 0.00001 3.06956 D34 -1.08673 0.00000 0.00001 -0.00000 0.00001 -1.08672 D35 1.02890 -0.00000 0.00001 -0.00000 0.00001 1.02891 D36 -1.10849 0.00000 0.00001 -0.00000 0.00001 -1.10849 D37 1.01841 0.00000 0.00001 -0.00000 0.00001 1.01841 D38 3.13404 0.00000 0.00001 -0.00000 0.00001 3.13405 D39 -1.01038 -0.00000 0.00000 -0.00000 0.00000 -1.01037 D40 1.11268 0.00000 0.00000 -0.00000 0.00000 1.11268 D41 -3.10571 0.00000 0.00000 -0.00000 0.00000 -3.10571 D42 -3.12585 0.00000 0.00000 -0.00000 0.00000 -3.12585 D43 -1.00280 0.00000 0.00000 -0.00000 0.00000 -1.00280 D44 1.06199 0.00000 0.00000 -0.00000 0.00000 1.06200 D45 1.05290 -0.00000 0.00000 -0.00000 -0.00000 1.05290 D46 -3.10724 0.00000 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-0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 -0.00000 0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14025 0.00000 0.00000 -0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 0.00000 0.00086 D111 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D116 3.13980 -0.00000 -0.00000 0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.365421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962966 7.948314 6.665649 2 9 0 -2.010528 10.803488 2.889463 3 9 0 2.351589 9.527647 -0.056466 4 8 0 1.107004 8.410733 4.443507 5 7 0 1.133757 11.171695 5.057067 6 7 0 2.183344 10.902706 5.859231 7 7 0 2.699756 12.558010 4.411447 8 7 0 -0.483233 7.355963 6.490842 9 7 0 3.712842 4.223760 12.038453 10 6 0 3.095147 11.758151 5.437192 11 6 0 1.460176 12.154678 4.198904 12 6 0 -0.086818 10.393302 5.138227 13 6 0 -0.044897 9.172977 4.183263 14 6 0 -1.330332 8.308392 4.366557 15 6 0 -1.303940 7.079809 3.447393 16 6 0 -1.463454 7.861276 5.799187 17 6 0 -2.194617 7.256418 8.036315 18 6 0 -0.876041 7.013183 7.769888 19 6 0 2.938080 4.697198 11.319815 20 6 0 0.107405 6.424093 8.696803 21 6 0 -0.143052 6.371272 10.074291 22 6 0 0.779556 5.802809 10.938208 23 6 0 1.975702 5.284884 10.427234 24 6 0 2.242338 5.339669 9.054887 25 6 0 1.310078 5.907225 8.199056 26 6 0 0.061692 9.664238 2.744581 27 6 0 1.175939 9.352366 1.966555 28 6 0 1.266823 9.841259 0.672427 29 6 0 0.287973 10.639851 0.103563 30 6 0 -0.828558 10.956995 0.870741 31 6 0 -0.919291 10.467349 2.162870 32 1 0 4.076008 11.811322 5.887864 33 1 0 0.771412 12.538896 3.458867 34 1 0 0.972242 7.973968 5.304238 35 1 0 -2.195429 8.928857 4.119159 36 1 0 -2.751098 7.052137 8.938952 37 1 0 -1.057150 6.791641 10.479501 38 1 0 0.584297 5.765059 12.003820 39 1 0 3.171262 4.936949 8.667231 40 1 0 1.505691 5.947106 7.133794 41 1 0 1.965945 8.735298 2.374559 42 1 0 0.401518 11.001123 -0.911382 43 1 0 -1.627579 11.577894 0.483161 44 1 0 -0.935369 11.038206 4.904209 45 1 0 -0.170925 10.053456 6.171987 46 1 0 -0.416209 6.479059 3.655979 47 1 0 -2.191983 6.465908 3.611660 48 1 0 -1.283468 7.386420 2.399216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828949 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660086 4.226031 4.800651 0.000000 5 N 5.455352 3.836745 5.507651 2.828442 0.000000 6 N 5.988593 5.139837 6.075735 3.061488 1.348130 7 N 7.641803 5.251815 5.409857 4.442724 2.188846 8 N 2.555487 5.214211 7.457860 2.798745 4.385222 9 N 9.343754 12.639376 13.276720 9.055625 10.181612 10 C 7.261177 5.785346 5.975643 4.018125 2.082180 11 C 6.583504 3.947928 5.079771 3.768513 1.345083 12 C 4.072250 2.987617 5.803449 2.416283 1.449926 13 C 4.022086 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978251 5.882708 2.440696 3.840188 15 C 3.723418 3.830971 5.624219 2.928524 5.027618 16 C 1.734033 4.174014 7.184707 2.957537 4.272601 17 C 1.716917 6.253454 9.556127 5.014121 5.939982 18 C 2.539502 6.282677 8.831305 4.117090 5.356484 19 C 8.188612 11.525899 12.373236 8.026630 9.186768 20 C 3.984472 7.575615 9.554482 4.799631 6.069662 21 C 4.696575 8.646026 10.900375 6.117824 7.060230 22 C 6.071608 9.877939 11.714460 7.006399 7.971087 23 C 6.755282 10.156920 11.315931 6.806655 8.012622 24 C 6.293543 9.271065 10.028352 5.655549 7.157097 25 C 4.977578 7.949314 9.074461 4.518067 6.133337 26 C 5.240967 2.369173 3.620518 2.355908 2.961307 27 C 6.417429 3.620924 2.346378 2.650796 3.586503 28 C 7.575821 4.072120 1.344007 4.036458 4.583975 29 C 7.802176 3.615401 2.349706 4.947211 5.053257 30 C 6.869413 2.344325 3.607781 4.795260 4.628402 31 C 5.549520 1.353413 4.062899 3.679245 3.617663 32 H 8.066904 6.859451 6.597260 4.739743 3.123490 33 H 6.730711 3.327920 4.891027 4.257214 2.134192 34 H 4.164128 4.768044 5.749232 0.974567 3.211329 35 H 2.834641 2.249574 6.202400 3.358529 4.122314 36 H 2.452738 7.156633 10.634054 6.077808 6.865267 37 H 4.417635 8.637855 11.406658 6.613490 7.306692 38 H 6.770949 10.732679 12.756602 8.026901 8.819921 39 H 7.120632 9.728815 9.891878 5.845355 7.487107 40 H 4.918627 7.345924 8.076859 3.669612 5.634488 41 H 6.582323 4.511638 2.585811 2.263553 3.718119 42 H 8.834637 4.505935 2.589361 5.990215 6.015617 43 H 7.292481 2.556686 4.508712 5.761353 5.358226 44 H 4.094052 2.295705 6.139559 3.359636 2.079055 45 H 3.531405 3.836880 6.740413 2.705417 2.048341 46 H 4.207470 4.672268 5.544082 2.582971 5.136757 47 H 3.481206 4.401033 6.593439 3.918880 5.940890 48 H 4.619404 3.527791 4.881482 3.307975 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482069 6.443337 0.000000 9 N 9.226617 11.342719 7.628481 0.000000 10 C 1.319579 1.359508 5.770116 10.036196 0.000000 11 C 2.201611 1.320761 5.661933 11.376840 2.088952 12 C 2.435769 3.602661 3.348453 10.005688 3.475211 13 C 3.281141 4.363901 2.969613 10.015955 4.256211 14 C 4.615675 5.856866 2.477354 10.048672 5.712439 15 C 5.708997 6.853442 3.164238 10.350431 6.722957 16 C 4.749003 6.427865 1.301753 8.885607 6.008120 17 C 6.099315 8.074740 2.308079 7.753206 7.416376 18 C 5.304605 7.403416 1.381215 6.859984 6.612604 19 C 8.300357 10.467794 6.487942 1.157947 9.191680 20 C 5.693795 7.918932 2.466475 5.385840 6.928480 21 C 6.611561 8.855794 3.731815 4.830907 7.810703 22 C 7.333183 9.587415 4.877088 3.508290 8.431443 23 C 7.243596 9.466378 5.082412 2.596086 8.249658 24 C 6.415845 8.595068 4.250706 3.508462 7.417001 25 C 5.584997 7.778825 2.869286 4.832008 6.711758 26 C 3.966895 4.255789 4.433909 11.371269 4.564699 27 C 4.309448 4.309950 5.216096 11.583678 4.638587 28 C 5.373045 4.838833 6.564552 12.912236 5.451626 29 C 6.065413 5.296593 7.223297 13.976321 6.130124 30 C 5.827481 5.248700 6.683728 13.808641 6.073697 31 C 4.845509 4.745994 5.348104 12.568461 5.338826 32 H 2.099663 2.152073 6.403162 9.774085 1.080750 33 H 3.229925 2.150880 6.134313 12.304584 3.150092 34 H 3.217497 4.979439 1.976959 8.180746 4.341018 35 H 5.108579 6.100739 3.321218 10.943529 6.142663 36 H 6.975691 8.973558 3.350934 7.706435 8.281754 37 H 6.982016 9.175328 4.069059 5.637124 8.205649 38 H 8.167518 10.404974 5.836396 3.487778 9.238080 39 H 6.667166 8.741544 4.893223 3.488135 7.547698 40 H 5.161559 7.248518 2.520731 5.647753 6.258839 41 H 4.109484 4.393235 4.984459 10.807242 4.448872 42 H 7.001842 6.003191 8.298367 14.986519 6.937804 43 H 6.624284 5.926034 7.431451 14.701298 6.846828 44 H 3.264475 3.970737 4.034941 10.905961 4.128856 45 H 2.522226 4.196797 2.734167 9.136981 3.756745 46 H 5.583963 6.872671 2.968148 9.612560 6.585678 47 H 6.624215 7.853818 3.464349 10.531145 7.700268 48 H 6.029490 6.830848 4.169258 11.308423 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827469 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956881 2.518745 1.506673 2.483358 17 C 7.216383 4.762538 4.810458 3.914174 4.677894 18 C 6.681678 4.355884 4.268419 3.669688 4.344134 19 C 10.416601 8.933512 8.936505 8.922324 9.254545 20 C 7.409500 5.334398 5.286927 4.936466 5.475231 21 C 8.398709 6.367466 6.524063 6.143313 6.765017 22 C 9.285888 7.447350 7.593882 7.342763 7.879340 23 C 9.287192 7.636984 7.628058 7.536795 7.918080 24 C 8.404564 6.804733 6.607451 6.599827 6.859166 25 C 7.419866 5.607573 5.350485 5.236928 5.548544 26 C 3.205168 2.506617 1.523976 2.531176 3.006354 27 C 3.594040 3.568978 2.537009 3.623712 3.675214 28 C 4.222005 4.698985 3.806990 4.768803 4.683467 29 C 4.521125 5.054611 4.348157 5.121301 5.137050 30 C 4.213006 4.367993 3.843130 4.414477 4.679498 31 C 3.557299 3.090509 2.553811 3.112280 3.643265 32 H 3.132580 4.461150 5.181543 6.619170 7.568814 33 H 1.081515 2.856638 3.538434 4.810238 5.840277 34 H 4.351801 2.646194 1.931004 2.508571 3.070570 35 H 4.876036 2.762125 2.165293 1.092967 2.159861 36 H 8.138722 5.719028 5.868395 4.950106 5.679106 37 H 8.633945 6.514808 6.807205 6.304225 7.042336 38 H 10.124777 8.307069 8.554000 8.274185 8.860386 39 H 8.659641 7.269164 6.956550 7.080026 7.201805 40 H 6.866557 5.127088 4.638556 4.612624 4.771435 41 H 3.908477 3.821082 2.739791 3.875016 3.818870 42 H 5.344760 6.099646 5.431097 6.173066 6.106080 43 H 4.865557 5.044486 4.688204 5.085151 5.396682 44 H 2.735434 1.091195 2.189015 2.810152 4.234036 45 H 3.311900 1.091434 2.178566 2.765691 4.189237 46 H 6.002352 4.198434 2.770035 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788155 4.239751 2.812235 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758948 2.487256 3.722055 1.400473 26 C 3.861005 6.236263 5.758572 10.318902 6.777136 27 C 4.886595 7.252285 6.584913 10.595244 7.417060 28 C 6.136645 8.537553 7.934976 11.942417 8.798402 29 C 6.574808 8.974376 8.560386 12.966977 9.573348 30 C 5.854584 8.179599 7.946959 12.749737 9.092331 31 C 4.506720 6.814242 6.585726 11.490152 7.752051 32 H 6.804143 8.042620 7.147514 9.022845 7.256872 33 H 5.687868 7.593084 7.199480 11.312877 8.078842 34 H 2.488029 4.243597 3.227800 7.126634 3.828779 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818148 2.734778 2.724681 4.588539 2.160855 38 H 6.861843 5.068295 4.649363 2.673665 3.405601 39 H 6.185302 5.879681 4.636446 2.673585 3.405832 40 H 3.776380 4.027546 2.685849 4.597475 2.150748 41 H 4.924710 7.180031 6.336573 9.862500 6.983309 42 H 7.639928 10.041116 9.638479 13.991991 10.646733 43 H 6.488476 8.720483 8.631210 13.624327 9.850672 44 H 3.342565 5.069292 4.941301 9.816924 6.063101 45 H 2.572015 3.923578 3.506243 8.053294 4.429948 46 H 2.756916 4.791071 4.173846 8.553401 5.068244 47 H 2.695010 4.494717 4.395688 9.426639 5.581004 48 H 3.437686 5.711740 5.399021 10.228904 6.520752 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038047 9.086335 9.047947 7.954688 6.739800 27 C 8.738538 9.656451 9.421631 8.214827 7.122574 28 C 10.120455 11.042317 10.789779 9.564599 8.492857 29 C 10.854583 11.875528 11.751693 10.584785 9.432892 30 C 10.305538 11.423904 11.461383 10.390621 9.153040 31 C 8.942650 10.082191 10.175394 9.153627 7.886720 32 H 8.057344 8.513214 8.222625 7.434694 6.917394 33 H 9.090636 10.065559 10.130605 9.236229 8.169370 34 H 5.154214 6.040917 5.872240 4.756053 3.572888 35 H 6.798315 8.069829 8.394563 7.545691 6.169635 36 H 2.924803 4.245393 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129244 8.760767 7.498898 6.507912 42 H 11.933863 12.945199 12.795221 11.608927 10.477278 43 H 11.013742 12.184167 12.307323 11.285663 10.016054 44 H 7.009836 8.170649 8.489927 7.732999 6.498078 45 H 5.365374 6.456646 6.741989 6.029489 4.847020 46 H 6.425027 7.410670 7.279918 6.124891 4.893527 47 H 6.780315 7.933981 8.075671 7.110579 5.798340 48 H 7.825462 8.926269 8.915589 7.805028 6.523239 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532172 5.462008 6.242872 7.012823 7.067968 33 H 3.045910 3.541837 3.909850 3.885633 3.429389 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743145 4.022336 4.969872 5.021932 4.066190 36 H 7.287324 8.326283 9.605119 10.008583 9.167339 37 H 8.326621 9.165929 10.529944 11.148012 10.475243 38 H 10.060329 10.675463 12.061580 12.863418 12.365186 39 H 8.191121 8.268995 9.570581 10.685170 10.631311 40 H 5.930210 6.197168 7.547897 8.539839 8.353056 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991177 4.918365 4.970056 4.035700 45 H 3.457269 4.471155 5.688348 6.113936 5.417755 46 H 3.347297 3.693911 4.799850 5.516133 5.289565 47 H 4.007516 4.730846 5.656449 5.989885 5.435203 48 H 2.667805 3.178179 3.938529 4.280685 3.910523 31 32 33 34 35 31 C 0.000000 32 H 6.374548 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969836 4.927909 0.000000 35 H 2.796883 7.125156 4.719164 3.514308 0.000000 36 H 7.806054 8.863879 8.517272 5.284333 5.202043 37 H 9.093745 8.522303 9.255479 5.683281 6.805683 38 H 11.009842 9.281933 10.905783 7.064997 8.938925 39 H 9.467030 7.469970 9.522391 5.036755 8.088366 40 H 7.143054 6.522875 7.582608 2.782088 5.628246 41 H 3.371854 5.124217 4.131584 3.185921 4.516429 42 H 3.388285 7.770975 4.647649 6.937098 6.028662 43 H 2.134573 7.861056 3.941256 6.556686 4.534350 44 H 2.800192 5.165190 2.693359 3.631605 2.579420 45 H 4.099314 4.605134 3.798214 2.526675 3.094744 46 H 4.288230 7.320817 6.178262 2.622844 3.062951 47 H 4.441876 8.546476 6.759159 3.892477 2.514694 48 H 3.111367 7.776529 5.647424 3.724593 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304476 0.000000 38 H 4.709017 2.464095 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753940 4.298274 4.959764 2.479107 0.000000 41 H 8.256802 8.866059 10.171231 7.448353 5.534995 42 H 11.070797 12.231095 13.937440 11.670284 9.564891 43 H 9.656354 11.097767 13.092251 11.580588 9.260350 44 H 5.955230 7.009425 8.973291 8.261362 6.070348 45 H 4.829213 5.475355 7.278117 6.601144 4.538527 46 H 5.804302 6.860683 8.437847 6.353007 4.008974 47 H 5.388535 6.968586 8.867201 7.527344 5.132969 48 H 6.710725 8.105307 9.917952 8.070473 5.680428 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485548 5.967390 4.507336 0.000000 45 H 4.552385 7.169371 6.067000 1.778024 0.000000 46 H 3.522401 6.479084 6.126362 4.755358 4.377987 47 H 4.895806 6.910306 6.019839 4.914842 4.848756 48 H 3.518347 5.183176 4.621486 4.442038 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867353999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000016 0.000007 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000018 -0.000015 0.000020 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3593 3348. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2263 859. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000135 -0.000002839 -0.000001192 2 9 -0.000000987 -0.000001303 -0.000000279 3 9 0.000001033 0.000002806 0.000000839 4 8 0.000000473 0.000000884 0.000000276 5 7 -0.000002065 0.000000864 0.000000948 6 7 -0.000001973 0.000001325 0.000001061 7 7 -0.000002860 0.000002171 0.000001711 8 7 0.000000619 -0.000000895 -0.000000494 9 7 0.000001280 0.000001289 0.000000166 10 6 -0.000002585 0.000002221 0.000001601 11 6 -0.000002510 0.000001057 0.000001099 12 6 -0.000001389 -0.000000342 0.000000202 13 6 -0.000000128 0.000000029 -0.000000018 14 6 0.000000602 -0.000001067 -0.000000564 15 6 0.000001861 -0.000000872 -0.000000819 16 6 0.000000283 -0.000001505 -0.000000745 17 6 0.000000138 -0.000002702 -0.000001152 18 6 0.000000469 -0.000001422 -0.000000695 19 6 0.000001196 0.000000763 0.000000040 20 6 0.000000608 -0.000000904 -0.000000504 21 6 0.000000260 -0.000001323 -0.000000645 22 6 0.000000373 -0.000000859 -0.000000460 23 6 0.000000921 0.000000261 -0.000000145 24 6 0.000001372 0.000000772 -0.000000120 25 6 0.000001174 0.000000094 -0.000000266 26 6 -0.000000062 0.000000375 0.000000118 27 6 0.000000445 0.000001433 0.000000492 28 6 0.000000472 0.000001788 0.000000644 29 6 0.000000064 0.000001151 0.000000411 30 6 -0.000000458 0.000000078 0.000000169 31 6 -0.000000413 -0.000000306 0.000000043 32 1 -0.000002766 0.000002897 0.000001933 33 1 -0.000002563 0.000000814 0.000001036 34 1 0.000000463 0.000000501 0.000000041 35 1 0.000000084 -0.000001776 -0.000000740 36 1 0.000000052 -0.000003231 -0.000001323 37 1 -0.000000259 -0.000002201 -0.000000829 38 1 0.000000069 -0.000001225 -0.000000520 39 1 0.000001835 0.000001574 0.000000146 40 1 0.000001521 0.000000587 -0.000000173 41 1 0.000000827 0.000001973 0.000000564 42 1 0.000000098 0.000001444 0.000000559 43 1 -0.000000821 -0.000000476 0.000000021 44 1 -0.000001795 -0.000000873 0.000000146 45 1 -0.000001467 -0.000000571 0.000000167 46 1 0.000002218 -0.000000192 -0.000000713 47 1 0.000002253 -0.000001628 -0.000001260 48 1 0.000001899 -0.000000639 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003231 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000027 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 105 DE= -6.23D-11 DEPred=-2.37D-11 R= 2.63D+00 Trust test= 2.63D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00272 0.00334 0.00349 0.00594 Eigenvalues --- 0.00723 0.00953 0.01001 0.01411 0.01636 Eigenvalues --- 0.01753 0.01807 0.01924 0.02061 0.02102 Eigenvalues --- 0.02148 0.02152 0.02169 0.02198 0.02200 Eigenvalues --- 0.02209 0.02212 0.02226 0.02233 0.02246 Eigenvalues --- 0.02257 0.02268 0.02282 0.02310 0.02399 Eigenvalues --- 0.02497 0.02711 0.02851 0.03666 0.04533 Eigenvalues --- 0.04798 0.04992 0.05139 0.05444 0.05565 Eigenvalues --- 0.05663 0.05957 0.06727 0.07009 0.07442 Eigenvalues --- 0.07741 0.08522 0.08656 0.09406 0.12633 Eigenvalues --- 0.14297 0.15379 0.15558 0.15869 0.15975 Eigenvalues --- 0.15985 0.15989 0.15993 0.15999 0.16002 Eigenvalues --- 0.16012 0.16039 0.16175 0.17704 0.18077 Eigenvalues --- 0.19212 0.19894 0.20925 0.21960 0.22018 Eigenvalues --- 0.22663 0.22869 0.23151 0.23338 0.23975 Eigenvalues --- 0.24099 0.24667 0.24784 0.24869 0.24925 Eigenvalues --- 0.25026 0.25127 0.25917 0.26784 0.26834 Eigenvalues --- 0.27716 0.29314 0.30273 0.30655 0.31048 Eigenvalues --- 0.33337 0.33540 0.34322 0.34516 0.34618 Eigenvalues --- 0.34642 0.34734 0.34975 0.35376 0.35488 Eigenvalues --- 0.35495 0.35530 0.35544 0.35560 0.35593 Eigenvalues --- 0.35760 0.36000 0.36134 0.36493 0.37484 Eigenvalues --- 0.38516 0.39461 0.39784 0.41886 0.42519 Eigenvalues --- 0.42707 0.43583 0.45726 0.45850 0.46160 Eigenvalues --- 0.46692 0.46902 0.47106 0.47305 0.47570 Eigenvalues --- 0.48090 0.49309 0.50054 0.50604 0.52610 Eigenvalues --- 0.52964 0.53620 0.54140 0.56092 0.59978 Eigenvalues --- 0.64634 0.67483 1.29639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.75108401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44762217D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 -0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 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2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23919 0.00000 0.00000 0.00000 0.00000 1.23919 D6 -0.88045 0.00000 0.00000 0.00000 0.00000 -0.88045 D7 -2.97873 0.00000 0.00000 0.00000 0.00000 -2.97873 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 0.00000 0.00000 -0.00000 -0.00000 3.08486 D10 -0.00736 -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 0.000012 0.000004 NO Predicted change in Energy=-4.423059D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962968 7.948303 6.665642 2 9 0 -2.010526 10.803494 2.889470 3 9 0 2.351583 9.527652 -0.056471 4 8 0 1.107005 8.410729 4.443503 5 7 0 1.133758 11.171689 5.057071 6 7 0 2.183349 10.902693 5.859227 7 7 0 2.699754 12.558009 4.411455 8 7 0 -0.483233 7.355958 6.490838 9 7 0 3.712843 4.223780 12.038463 10 6 0 3.095150 11.758142 5.437191 11 6 0 1.460173 12.154679 4.198915 12 6 0 -0.086816 10.393295 5.138230 13 6 0 -0.044895 9.172974 4.183261 14 6 0 -1.330330 8.308388 4.366553 15 6 0 -1.303936 7.079807 3.447387 16 6 0 -1.463454 7.861270 5.799182 17 6 0 -2.194620 7.256406 8.036307 18 6 0 -0.876043 7.013176 7.769884 19 6 0 2.938081 4.697213 11.319822 20 6 0 0.107404 6.424091 8.696800 21 6 0 -0.143048 6.371289 10.074290 22 6 0 0.779561 5.802831 10.938211 23 6 0 1.975702 5.284893 10.427238 24 6 0 2.242332 5.339659 9.054888 25 6 0 1.310071 5.907210 8.199054 26 6 0 0.061692 9.664240 2.744581 27 6 0 1.175937 9.352367 1.966552 28 6 0 1.266819 9.841264 0.672426 29 6 0 0.287970 10.639861 0.103566 30 6 0 -0.828558 10.957005 0.870747 31 6 0 -0.919290 10.467355 2.162874 32 1 0 4.076014 11.811309 5.887857 33 1 0 0.771404 12.538905 3.458886 34 1 0 0.972243 7.973961 5.304232 35 1 0 -2.195428 8.928853 4.119155 36 1 0 -2.751101 7.052123 8.938943 37 1 0 -1.057141 6.791670 10.479500 38 1 0 0.584306 5.765096 12.003824 39 1 0 3.171252 4.936929 8.667233 40 1 0 1.505680 5.947076 7.133791 41 1 0 1.965942 8.735296 2.374552 42 1 0 0.401514 11.001136 -0.911379 43 1 0 -1.627578 11.577907 0.483171 44 1 0 -0.935367 11.038201 4.904216 45 1 0 -0.170922 10.053445 6.171989 46 1 0 -0.416204 6.479058 3.655972 47 1 0 -2.191977 6.465904 3.611654 48 1 0 -1.283465 7.386419 2.399210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828948 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660088 4.226031 4.800651 0.000000 5 N 5.455354 3.836741 5.507656 2.828442 0.000000 6 N 5.988598 5.139833 6.075732 3.061483 1.348130 7 N 7.641805 5.251809 5.409866 4.442726 2.188846 8 N 2.555487 5.214209 7.457861 2.798746 4.385220 9 N 9.343754 12.639369 13.276728 9.055625 10.181598 10 C 7.261182 5.785340 5.975642 4.018123 2.082180 11 C 6.583504 3.947923 5.079783 3.768517 1.345083 12 C 4.072251 2.987615 5.803451 2.416283 1.449926 13 C 4.022087 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882706 2.440696 3.840188 15 C 3.723417 3.830977 5.624215 2.928521 5.027618 16 C 1.734033 4.174014 7.184707 2.957538 4.272601 17 C 1.716917 6.253451 9.556128 5.014123 5.939982 18 C 2.539502 6.282674 8.831307 4.117091 5.356480 19 C 8.188612 11.525893 12.373243 8.026631 9.186755 20 C 3.984472 7.575611 9.554485 4.799633 6.069656 21 C 4.696574 8.646014 10.900373 6.117820 7.060210 22 C 6.071608 9.877927 11.714460 7.006396 7.971066 23 C 6.755281 10.156914 11.315938 6.806656 8.012611 24 C 6.293542 9.271066 10.028364 5.655556 7.157098 25 C 4.977578 7.949317 9.074472 4.518076 6.133342 26 C 5.240966 2.369173 3.620518 2.355908 2.961308 27 C 6.417428 3.620924 2.346378 2.650796 3.586506 28 C 7.575820 4.072120 1.344007 4.036458 4.583978 29 C 7.802174 3.615401 2.349706 4.947211 5.053258 30 C 6.869411 2.344324 3.607781 4.795260 4.628401 31 C 5.549519 1.353413 4.062899 3.679246 3.617661 32 H 8.066910 6.859445 6.597256 4.739738 3.123490 33 H 6.730709 3.327915 4.891047 4.257221 2.134192 34 H 4.164130 4.768043 5.749232 0.974567 3.211330 35 H 2.834642 2.249576 6.202396 3.358529 4.122315 36 H 2.452739 7.156631 10.634054 6.077810 6.865267 37 H 4.417634 8.637837 11.406650 6.613481 7.306664 38 H 6.770948 10.732663 12.756598 8.026895 8.819893 39 H 7.120632 9.728821 9.891896 5.845366 7.487115 40 H 4.918627 7.345935 8.076877 3.669629 5.634507 41 H 6.582322 4.511638 2.585811 2.263553 3.718125 42 H 8.834634 4.505935 2.589361 5.990215 6.015618 43 H 7.292478 2.556686 4.508712 5.761354 5.358224 44 H 4.094051 2.295703 6.139561 3.359636 2.079054 45 H 3.531407 3.836879 6.740415 2.705416 2.048342 46 H 4.207470 4.672273 5.544078 2.582968 5.136755 47 H 3.481203 4.401041 6.593435 3.918878 5.940890 48 H 4.619403 3.527800 4.881478 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482066 6.443336 0.000000 9 N 9.226601 11.342706 7.628482 0.000000 10 C 1.319579 1.359508 5.770114 10.036181 0.000000 11 C 2.201611 1.320761 5.661931 11.376827 2.088952 12 C 2.435769 3.602660 3.348449 10.005675 3.475211 13 C 3.281137 4.363901 2.969612 10.015953 4.256209 14 C 4.615673 5.856866 2.477354 10.048673 5.712438 15 C 5.708992 6.853442 3.164239 10.350437 6.722953 16 C 4.749003 6.427865 1.301753 8.885607 6.008121 17 C 6.099319 8.074741 2.308079 7.753205 7.416380 18 C 5.304604 7.403414 1.381215 6.859983 6.612604 19 C 8.300343 10.467782 6.487943 1.157946 9.191666 20 C 5.693790 7.918928 2.466475 5.385839 6.928476 21 C 6.611543 8.855775 3.731813 4.830907 7.810685 22 C 7.333163 9.587394 4.877087 3.508290 8.431423 23 C 7.243584 9.466368 5.082413 2.596086 8.249647 24 C 6.415845 8.595073 4.250708 3.508462 7.417004 25 C 5.585003 7.778835 2.869288 4.832008 6.711766 26 C 3.966890 4.255789 4.433909 11.371268 4.564695 27 C 4.309444 4.309955 5.216096 11.583682 4.638584 28 C 5.373041 4.838837 6.564553 12.912240 5.451624 29 C 6.065409 5.296594 7.223297 13.976323 6.130120 30 C 5.827476 5.248697 6.683728 13.808640 6.073691 31 C 4.845504 4.745991 5.348103 12.568458 5.338821 32 H 2.099663 2.152073 6.403161 9.774069 1.080750 33 H 3.229925 2.150880 6.134312 12.304572 3.150092 34 H 3.217494 4.979442 1.976960 8.180746 4.341018 35 H 5.108579 6.100739 3.321218 10.943528 6.142663 36 H 6.975696 8.973559 3.350934 7.706434 8.281759 37 H 6.981991 9.175298 4.069055 5.637125 8.205622 38 H 8.167491 10.404944 5.836394 3.487778 9.238052 39 H 6.667173 8.741558 4.893226 3.488135 7.547709 40 H 5.161577 7.248542 2.520737 5.647754 6.258861 41 H 4.109481 4.393243 4.984460 10.807248 4.448872 42 H 7.001838 6.003192 8.298368 14.986522 6.937800 43 H 6.624279 5.926029 7.431450 14.701294 6.846822 44 H 3.264476 3.970735 4.034936 10.905946 4.128856 45 H 2.522228 4.196797 2.734161 9.136965 3.756747 46 H 5.583955 6.872670 2.968150 9.612568 6.585672 47 H 6.624210 7.853819 3.464348 10.531150 7.700265 48 H 6.029486 6.830850 4.169259 11.308429 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956880 2.518745 1.506673 2.483358 17 C 7.216382 4.762537 4.810458 3.914174 4.677894 18 C 6.681675 4.355879 4.268418 3.669688 4.344134 19 C 10.416589 8.933500 8.936503 8.922324 9.254549 20 C 7.409494 5.334391 5.286926 4.936466 5.475233 21 C 8.398688 6.367448 6.524055 6.143310 6.765021 22 C 9.285867 7.447331 7.593875 7.342761 7.879344 23 C 9.287182 7.636973 7.628056 7.536795 7.918084 24 C 8.404567 6.804732 6.607455 6.599830 6.859169 25 C 7.419874 5.607575 5.350490 5.236931 5.548546 26 C 3.205172 2.506617 1.523976 2.531176 3.006355 27 C 3.594049 3.568980 2.537009 3.623710 3.675211 28 C 4.222014 4.698987 3.806990 4.768802 4.683465 29 C 4.521130 5.054612 4.348157 5.121300 5.137051 30 C 4.213006 4.367993 3.843130 4.414477 4.679501 31 C 3.557298 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181539 6.619168 7.568809 33 H 1.081515 2.856638 3.538439 4.810241 5.840284 34 H 4.351805 2.646193 1.931004 2.508570 3.070566 35 H 4.876037 2.762128 2.165293 1.092967 2.159861 36 H 8.138721 5.719027 5.868396 4.950106 5.679105 37 H 8.633915 6.514783 6.807192 6.304220 7.042338 38 H 10.124748 8.307046 8.553989 8.274181 8.860391 39 H 8.659653 7.269168 6.956557 7.080031 7.201807 40 H 6.866579 5.127101 4.638569 4.612630 4.771435 41 H 3.908489 3.821085 2.739791 3.875013 3.818864 42 H 5.344766 6.099647 5.431097 6.173065 6.106081 43 H 4.865555 5.044485 4.688204 5.085152 5.396687 44 H 2.735432 1.091195 2.189015 2.810152 4.234038 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002354 4.198433 2.770034 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539946 4.939430 3.765124 2.454939 2.421185 25 C 4.155741 3.758946 2.487256 3.722055 1.400473 26 C 3.861005 6.236263 5.758572 10.318901 6.777136 27 C 4.886595 7.252285 6.584914 10.595247 7.417062 28 C 6.136644 8.537552 7.934976 11.942421 8.798404 29 C 6.574808 8.974375 8.560385 12.966979 9.573349 30 C 5.854583 8.179598 7.946958 12.749735 9.092330 31 C 4.506720 6.814240 6.585725 11.490149 7.752050 32 H 6.804144 8.042625 7.147515 9.022832 7.256869 33 H 5.687868 7.593080 7.199476 11.312866 8.078836 34 H 2.488030 4.243600 3.227802 7.126634 3.828781 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734781 2.724680 4.588539 2.160855 38 H 6.861840 5.068296 4.649363 2.673665 3.405600 39 H 6.185305 5.879679 4.636446 2.673585 3.405832 40 H 3.776384 4.027543 2.685849 4.597476 2.150748 41 H 4.924710 7.180032 6.336574 9.862506 6.983313 42 H 7.639927 10.041115 9.638479 13.991993 10.646734 43 H 6.488475 8.720480 8.631209 13.624324 9.850670 44 H 3.342563 5.069288 4.941295 9.816910 6.063092 45 H 2.572014 3.923577 3.506237 8.053279 4.429938 46 H 2.756917 4.791072 4.173848 8.553409 5.068248 47 H 2.695009 4.494714 4.395687 9.426644 5.581005 48 H 3.437686 5.711739 5.399022 10.228909 6.520754 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038040 9.086329 9.047946 7.954694 6.739807 27 C 8.738534 9.656448 9.421634 8.214836 7.122583 28 C 10.120450 11.042314 10.789782 9.564609 8.492867 29 C 10.854577 11.875523 11.751695 10.584793 9.432901 30 C 10.305530 11.423896 11.461381 10.390627 9.153047 31 C 8.942640 10.082183 10.175392 9.153632 7.886726 32 H 8.057327 8.513195 8.222615 7.434697 6.917403 33 H 9.090615 10.065538 10.130595 9.236233 8.169378 34 H 5.154211 6.040915 5.872241 4.756059 3.572896 35 H 6.798311 8.069826 8.394563 7.545693 6.169638 36 H 2.924806 4.245395 5.261254 5.280185 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129244 8.760772 7.498909 6.507923 42 H 11.933857 12.945194 12.795223 11.608936 10.477287 43 H 11.013732 12.184157 12.307320 11.285667 10.016060 44 H 7.009815 8.170629 8.489915 7.732996 6.498079 45 H 5.365353 6.456625 6.741975 6.029484 4.847020 46 H 6.425033 7.410678 7.279924 6.124896 4.893530 47 H 6.780320 7.933986 8.075675 7.110579 5.798338 48 H 7.825465 8.926273 8.915594 7.805032 6.523242 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532167 5.462003 6.242866 7.012816 7.067960 33 H 3.045919 3.541854 3.909867 3.885647 3.429395 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287323 8.326283 9.605119 10.008582 9.167337 37 H 8.326608 9.165920 10.529934 11.148000 10.475228 38 H 10.060319 10.675457 12.061574 12.863409 12.365174 39 H 8.191132 8.269009 9.570597 10.685184 10.631322 40 H 5.930225 6.197185 7.547913 8.539854 8.353070 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970058 4.035700 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693908 4.799848 5.516133 5.289568 47 H 4.007517 4.730844 5.656447 5.989887 5.435207 48 H 2.667807 3.178176 3.938528 4.280686 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434302 4.969834 4.927915 0.000000 35 H 2.796882 7.125156 4.719165 3.514308 0.000000 36 H 7.806052 8.863886 8.517267 5.284335 5.202043 37 H 9.093730 8.522279 9.255447 5.683274 6.805677 38 H 11.009829 9.281905 10.905753 7.064992 8.938920 39 H 9.467039 7.469982 9.522405 5.036763 8.088370 40 H 7.143067 6.522897 7.582631 2.782104 5.628252 41 H 3.371854 5.124214 4.131602 3.185921 4.516425 42 H 3.388285 7.770968 4.647662 6.937098 6.028658 43 H 2.134573 7.861048 3.941258 6.556686 4.534349 44 H 2.800192 5.165191 2.693355 3.631605 2.579423 45 H 4.099314 4.605137 3.798212 2.526674 3.094747 46 H 4.288233 7.320808 6.178268 2.622838 3.062951 47 H 4.441881 8.546471 6.759165 3.892473 2.514694 48 H 3.111373 7.776524 5.647433 3.724590 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304485 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753934 4.298273 4.959765 2.479107 0.000000 41 H 8.256803 8.866052 10.171228 7.448369 5.535013 42 H 11.070796 12.231082 13.937431 11.670298 9.564907 43 H 9.656351 11.097750 13.092237 11.580598 9.260363 44 H 5.955227 7.009397 8.973265 8.261365 6.070360 45 H 4.829212 5.475327 7.278091 6.601145 4.538537 46 H 5.804303 6.860689 8.437855 6.353011 4.008974 47 H 5.388533 6.968592 8.867209 7.527342 5.132962 48 H 6.710724 8.105308 9.917956 8.070478 5.680431 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485551 5.967392 4.507336 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479084 6.126366 4.755358 4.377984 47 H 4.895800 6.910307 6.019845 4.914843 4.848755 48 H 3.518341 5.183177 4.621493 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868476815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000017 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2773 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000009 -0.000002871 -0.000001156 2 9 -0.000000997 -0.000001309 -0.000000246 3 9 0.000000977 0.000002827 0.000000918 4 8 0.000000469 0.000000830 0.000000208 5 7 -0.000001937 0.000000742 0.000000819 6 7 -0.000002123 0.000001434 0.000001174 7 7 -0.000002876 0.000002095 0.000001656 8 7 0.000000587 -0.000000878 -0.000000510 9 7 0.000001287 0.000001246 0.000000141 10 6 -0.000002533 0.000002246 0.000001571 11 6 -0.000002472 0.000001133 0.000001157 12 6 -0.000001374 -0.000000253 0.000000285 13 6 -0.000000164 -0.000000002 0.000000113 14 6 0.000000481 -0.000001119 -0.000000617 15 6 0.000001801 -0.000000858 -0.000000857 16 6 0.000000583 -0.000001596 -0.000000648 17 6 0.000000140 -0.000002557 -0.000001042 18 6 0.000000479 -0.000001430 -0.000000889 19 6 0.000001197 0.000000794 0.000000096 20 6 0.000000634 -0.000000901 -0.000000571 21 6 0.000000173 -0.000001380 -0.000000582 22 6 0.000000307 -0.000000830 -0.000000407 23 6 0.000000986 0.000000218 -0.000000232 24 6 0.000001395 0.000000752 -0.000000103 25 6 0.000001190 0.000000214 -0.000000284 26 6 -0.000000030 0.000000333 0.000000226 27 6 0.000000608 0.000001427 0.000000331 28 6 0.000000449 0.000001830 0.000000554 29 6 0.000000074 0.000001104 0.000000501 30 6 -0.000000369 0.000000054 0.000000070 31 6 -0.000000610 -0.000000232 -0.000000056 32 1 -0.000002775 0.000002912 0.000001954 33 1 -0.000002561 0.000000783 0.000001001 34 1 0.000000491 0.000000534 0.000000105 35 1 0.000000107 -0.000001735 -0.000000753 36 1 0.000000035 -0.000003230 -0.000001330 37 1 -0.000000252 -0.000002236 -0.000000837 38 1 0.000000057 -0.000001261 -0.000000509 39 1 0.000001841 0.000001586 0.000000143 40 1 0.000001525 0.000000595 -0.000000164 41 1 0.000000849 0.000001972 0.000000607 42 1 0.000000089 0.000001434 0.000000594 43 1 -0.000000821 -0.000000497 0.000000042 44 1 -0.000001847 -0.000000902 0.000000136 45 1 -0.000001467 -0.000000571 0.000000153 46 1 0.000002241 -0.000000215 -0.000000685 47 1 0.000002257 -0.000001611 -0.000001277 48 1 0.000001907 -0.000000621 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003230 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000043 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 21 106 DE= 0.00D+00 DEPred=-4.42D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00144 0.00275 0.00339 0.00428 0.00643 Eigenvalues --- 0.00733 0.00968 0.01044 0.01411 0.01635 Eigenvalues --- 0.01778 0.01808 0.01931 0.02068 0.02102 Eigenvalues --- 0.02148 0.02153 0.02170 0.02199 0.02201 Eigenvalues --- 0.02210 0.02214 0.02225 0.02233 0.02246 Eigenvalues --- 0.02257 0.02267 0.02284 0.02329 0.02397 Eigenvalues --- 0.02497 0.02826 0.02879 0.03678 0.04536 Eigenvalues --- 0.04787 0.05039 0.05205 0.05465 0.05567 Eigenvalues --- 0.05665 0.05965 0.06707 0.07026 0.07603 Eigenvalues --- 0.07798 0.08509 0.08668 0.09438 0.12610 Eigenvalues --- 0.14274 0.15382 0.15629 0.15856 0.15972 Eigenvalues --- 0.15979 0.15985 0.15992 0.15999 0.16002 Eigenvalues --- 0.16010 0.16038 0.16191 0.17708 0.17995 Eigenvalues --- 0.19244 0.19985 0.21053 0.21940 0.22020 Eigenvalues --- 0.22607 0.22875 0.23203 0.23310 0.23914 Eigenvalues --- 0.24102 0.24652 0.24804 0.24869 0.24921 Eigenvalues --- 0.25027 0.25139 0.25900 0.26732 0.26828 Eigenvalues --- 0.27752 0.29332 0.30323 0.30685 0.31141 Eigenvalues --- 0.33318 0.33609 0.34356 0.34511 0.34642 Eigenvalues --- 0.34663 0.34723 0.34978 0.35378 0.35489 Eigenvalues --- 0.35495 0.35541 0.35542 0.35561 0.35596 Eigenvalues --- 0.35758 0.35996 0.36192 0.36480 0.37724 Eigenvalues --- 0.38304 0.39239 0.39799 0.41889 0.42510 Eigenvalues --- 0.42702 0.43617 0.45779 0.45879 0.46149 Eigenvalues --- 0.46633 0.46965 0.47131 0.47225 0.47575 Eigenvalues --- 0.48090 0.49328 0.50037 0.51319 0.52593 Eigenvalues --- 0.53132 0.53639 0.54126 0.56124 0.59987 Eigenvalues --- 0.64624 0.67355 1.29384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.21619633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43764803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 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 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.124716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962962 7.948327 6.665654 2 9 0 -2.010530 10.803488 2.889460 3 9 0 2.351586 9.527643 -0.056469 4 8 0 1.107005 8.410738 4.443508 5 7 0 1.133756 11.171698 5.057066 6 7 0 2.183339 10.902711 5.859235 7 7 0 2.699759 12.558010 4.411447 8 7 0 -0.483232 7.355964 6.490843 9 7 0 3.712838 4.223748 12.038451 10 6 0 3.095145 11.758155 5.437197 11 6 0 1.460179 12.154677 4.198900 12 6 0 -0.086819 10.393306 5.138224 13 6 0 -0.044897 9.172980 4.183262 14 6 0 -1.330330 8.308393 4.366558 15 6 0 -1.303935 7.079808 3.447397 16 6 0 -1.463452 7.861280 5.799189 17 6 0 -2.194614 7.256428 8.036318 18 6 0 -0.876040 7.013186 7.769890 19 6 0 2.938078 4.697189 11.319814 20 6 0 0.107406 6.424093 8.696803 21 6 0 -0.143055 6.371264 10.074291 22 6 0 0.779552 5.802797 10.938207 23 6 0 1.975701 5.284878 10.427234 24 6 0 2.242340 5.339672 9.054887 25 6 0 1.310081 5.907230 8.199057 26 6 0 0.061691 9.664238 2.744579 27 6 0 1.175938 9.352365 1.966553 28 6 0 1.266820 9.841256 0.672424 29 6 0 0.287970 10.639847 0.103559 30 6 0 -0.828561 10.956992 0.870737 31 6 0 -0.919293 10.467348 2.162867 32 1 0 4.076004 11.811327 5.887873 33 1 0 0.771418 12.538893 3.458859 34 1 0 0.972242 7.973971 5.304237 35 1 0 -2.195429 8.928855 4.119158 36 1 0 -2.751094 7.052152 8.938957 37 1 0 -1.057155 6.791628 10.479501 38 1 0 0.584290 5.765040 12.003818 39 1 0 3.171266 4.936956 8.667231 40 1 0 1.505697 5.947118 7.133796 41 1 0 1.965944 8.735299 2.374558 42 1 0 0.401513 11.001117 -0.911387 43 1 0 -1.627582 11.577890 0.483157 44 1 0 -0.935370 11.038211 4.904204 45 1 0 -0.170929 10.053461 6.171984 46 1 0 -0.416202 6.479062 3.655983 47 1 0 -2.191975 6.465904 3.611667 48 1 0 -1.283466 7.386416 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828945 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660085 4.226031 4.800651 0.000000 5 N 5.455344 3.836747 5.507655 2.828439 0.000000 6 N 5.988582 5.139839 6.075745 3.061488 1.348130 7 N 7.641795 5.251820 5.409863 4.442719 2.188846 8 N 2.555487 5.214213 7.457860 2.798747 4.385225 9 N 9.343754 12.639381 13.276724 9.055629 10.181621 10 C 7.261167 5.785349 5.975653 4.018123 2.082180 11 C 6.583497 3.947932 5.079772 3.768507 1.345083 12 C 4.072243 2.987616 5.803450 2.416283 1.449926 13 C 4.022083 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978253 5.882707 2.440696 3.840188 15 C 3.723422 3.830974 5.624217 2.928522 5.027618 16 C 1.734033 4.174015 7.184707 2.957537 4.272599 17 C 1.716917 6.253453 9.556127 5.014121 5.939978 18 C 2.539502 6.282679 8.831306 4.117091 5.356484 19 C 8.188612 11.525904 12.373240 8.026634 9.186776 20 C 3.984472 7.575618 9.554483 4.799633 6.069665 21 C 4.696574 8.646032 10.900379 6.117828 7.060238 22 C 6.071608 9.877945 11.714464 7.006404 7.971097 23 C 6.755282 10.156925 11.315934 6.806659 8.012629 24 C 6.293543 9.271067 10.028352 5.655550 7.157099 25 C 4.977579 7.949315 9.074460 4.518068 6.133337 26 C 5.240964 2.369173 3.620518 2.355908 2.961310 27 C 6.417427 3.620924 2.346378 2.650796 3.586506 28 C 7.575819 4.072120 1.344007 4.036458 4.583979 29 C 7.802174 3.615401 2.349706 4.947211 5.053261 30 C 6.869410 2.344325 3.607781 4.795260 4.628406 31 C 5.549517 1.353413 4.062899 3.679246 3.617666 32 H 8.066893 6.859455 6.597274 4.739742 3.123490 33 H 6.730708 3.327925 4.891021 4.257207 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211330 35 H 2.834640 2.249576 6.202399 3.358529 4.122316 36 H 2.452738 7.156631 10.634053 6.077807 6.865261 37 H 4.417633 8.637862 11.406663 6.613495 7.306703 38 H 6.770948 10.732687 12.756608 8.026907 8.819934 39 H 7.120634 9.728815 9.891877 5.845355 7.487106 40 H 4.918629 7.345922 8.076856 3.669609 5.634482 41 H 6.582321 4.511638 2.585811 2.263553 3.718122 42 H 8.834634 4.505934 2.589361 5.990215 6.015622 43 H 7.292478 2.556686 4.508712 5.761354 5.358230 44 H 4.094047 2.295704 6.139558 3.359635 2.079055 45 H 3.531395 3.836878 6.740415 2.705418 2.048341 46 H 4.207476 4.672270 5.544078 2.582969 5.136754 47 H 3.481212 4.401038 6.593437 3.918878 5.940889 48 H 4.619407 3.527795 4.881481 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482070 6.443338 0.000000 9 N 9.226626 11.342726 7.628482 0.000000 10 C 1.319579 1.359508 5.770116 10.036204 0.000000 11 C 2.201611 1.320761 5.661935 11.376848 2.088952 12 C 2.435769 3.602661 3.348458 10.005697 3.475211 13 C 3.281142 4.363900 2.969616 10.015961 4.256212 14 C 4.615674 5.856866 2.477354 10.048672 5.712439 15 C 5.708996 6.853441 3.164234 10.350425 6.722956 16 C 4.749000 6.427863 1.301753 8.885607 6.008117 17 C 6.099307 8.074735 2.308079 7.753206 7.416368 18 C 5.304602 7.403414 1.381215 6.859984 6.612600 19 C 8.300365 10.467800 6.487943 1.157946 9.191686 20 C 5.693796 7.918933 2.466475 5.385840 6.928479 21 C 6.611567 8.855801 3.731816 4.830907 7.810709 22 C 7.333192 9.587423 4.877089 3.508291 8.431451 23 C 7.243602 9.466382 5.082413 2.596087 8.249662 24 C 6.415846 8.595066 4.250706 3.508462 7.416999 25 C 5.584995 7.778821 2.869284 4.832009 6.711754 26 C 3.966899 4.255792 4.433911 11.371274 4.564704 27 C 4.309456 4.309953 5.216097 11.583683 4.638594 28 C 5.373053 4.838838 6.564553 12.912241 5.451636 29 C 6.065421 5.296600 7.223298 13.976326 6.130134 30 C 5.827487 5.248707 6.683730 13.808647 6.073705 31 C 4.845514 4.746000 5.348106 12.568466 5.338832 32 H 2.099663 2.152073 6.403161 9.774092 1.080750 33 H 3.229925 2.150880 6.134316 12.304592 3.150092 34 H 3.217499 4.979438 1.976960 8.180750 4.341018 35 H 5.108580 6.100742 3.321219 10.943530 6.142665 36 H 6.975681 8.973551 3.350934 7.706436 8.281744 37 H 6.982024 9.175338 4.069061 5.637124 8.205657 38 H 8.167529 10.404986 5.836398 3.487779 9.238091 39 H 6.667164 8.741537 4.893222 3.488136 7.547693 40 H 5.161551 7.248507 2.520729 5.647753 6.258829 41 H 4.109491 4.393236 4.984459 10.807246 4.448878 42 H 7.001850 6.003200 8.298368 14.986524 6.937815 43 H 6.624289 5.926042 7.431453 14.701303 6.846836 44 H 3.264474 3.970737 4.034947 10.905972 4.128855 45 H 2.522225 4.196797 2.734172 9.136993 3.756745 46 H 5.583960 6.872666 2.968145 9.612553 6.585674 47 H 6.624213 7.853818 3.464341 10.531133 7.700267 48 H 6.029493 6.830850 4.169255 11.308418 6.893014 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827468 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956881 2.518745 1.506673 2.483358 17 C 7.216380 4.762536 4.810457 3.914174 4.677894 18 C 6.681678 4.355886 4.268420 3.669688 4.344131 19 C 10.416608 8.933521 8.936510 8.922324 9.254538 20 C 7.409502 5.334403 5.286930 4.936466 5.475227 21 C 8.398717 6.367475 6.524069 6.143314 6.765012 22 C 9.285898 7.447360 7.593888 7.342764 7.879334 23 C 9.287198 7.636992 7.628062 7.536795 7.918074 24 C 8.404563 6.804737 6.607453 6.599826 6.859160 25 C 7.419864 5.607575 5.350485 5.236926 5.548539 26 C 3.205169 2.506617 1.523976 2.531176 3.006354 27 C 3.594040 3.568979 2.537009 3.623711 3.675212 28 C 4.222007 4.698986 3.806990 4.768803 4.683466 29 C 4.521129 5.054612 4.348157 5.121301 5.137051 30 C 4.213010 4.367994 3.843130 4.414478 4.679499 31 C 3.557302 3.090508 2.553811 3.112281 3.643267 32 H 3.132580 4.461150 5.181544 6.619169 7.568814 33 H 1.081515 2.856638 3.538431 4.810239 5.840277 34 H 4.351800 2.646196 1.931005 2.508569 3.070564 35 H 4.876039 2.762127 2.165293 1.092967 2.159861 36 H 8.138718 5.719024 5.868394 4.950106 5.679107 37 H 8.633957 6.514820 6.807212 6.304227 7.042332 38 H 10.124791 8.307082 8.554007 8.274186 8.860380 39 H 8.659636 7.269165 6.956550 7.080024 7.201799 40 H 6.866548 5.127085 4.638553 4.612621 4.771431 41 H 3.908475 3.821084 2.739792 3.875014 3.818867 42 H 5.344764 6.099647 5.431097 6.173066 6.106080 43 H 4.865563 5.044486 4.688204 5.085152 5.396685 44 H 2.735435 1.091195 2.189015 2.810154 4.234038 45 H 3.311900 1.091434 2.178565 2.765690 4.189235 46 H 6.002348 4.198433 2.770034 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788156 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227894 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939433 3.765124 2.454939 2.421185 25 C 4.155738 3.758949 2.487256 3.722056 1.400473 26 C 3.861005 6.236262 5.758573 10.318906 6.777138 27 C 4.886595 7.252284 6.584914 10.595248 7.417062 28 C 6.136644 8.537552 7.934976 11.942421 8.798403 29 C 6.574808 8.974375 8.560386 12.966982 9.573350 30 C 5.854584 8.179598 7.946960 12.749741 9.092333 31 C 4.506721 6.814241 6.585728 11.490157 7.752054 32 H 6.804140 8.042610 7.147509 9.022850 7.256870 33 H 5.687869 7.593084 7.199482 11.312884 8.078846 34 H 2.488028 4.243596 3.227800 7.126638 3.828781 35 H 2.120851 4.259244 4.328790 9.803537 5.703658 36 H 3.488675 1.079887 2.209992 6.601591 2.936685 37 H 4.818149 2.734775 2.724680 4.588539 2.160856 38 H 6.861843 5.068293 4.649363 2.673666 3.405601 39 H 6.185301 5.879683 4.636447 2.673585 3.405832 40 H 3.776379 4.027548 2.685850 4.597476 2.150748 41 H 4.924710 7.180030 6.336573 9.862504 6.983311 42 H 7.639927 10.041115 9.638480 13.991995 10.646735 43 H 6.488476 8.720482 8.631212 13.624332 9.850675 44 H 3.342568 5.069292 4.941306 9.816935 6.063108 45 H 2.572013 3.923575 3.506245 8.053305 4.429954 46 H 2.756918 4.791074 4.173844 8.553395 5.068240 47 H 2.695008 4.494716 4.395682 9.426628 5.580995 48 H 3.437686 5.711740 5.399019 10.228899 6.520748 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038052 9.086341 9.047950 7.954690 6.739800 27 C 8.738542 9.656456 9.421634 8.214828 7.122573 28 C 10.120459 11.042322 10.789782 9.564600 8.492857 29 C 10.854588 11.875534 11.751697 10.584785 9.432892 30 C 10.305543 11.423909 11.461387 10.390622 9.153040 31 C 8.942655 10.082197 10.175398 9.153629 7.886720 32 H 8.057348 8.513220 8.222628 7.434691 6.917389 33 H 9.090646 10.065570 10.130611 9.236229 8.169368 34 H 5.154218 6.040922 5.872243 4.756054 3.572888 35 H 6.798317 8.069831 8.394564 7.545691 6.169634 36 H 2.924800 4.245391 5.261256 5.280190 4.283858 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326009 9.129249 8.760770 7.498898 6.507912 42 H 11.933868 12.945204 12.795224 11.608928 10.477278 43 H 11.013747 12.184173 12.307327 11.285664 10.016055 44 H 7.009848 8.170662 8.489937 7.733005 6.498082 45 H 5.365385 6.456659 6.741999 6.029495 4.847024 46 H 6.425022 7.410665 7.279911 6.124885 4.893522 47 H 6.780305 7.933969 8.075660 7.110569 5.798332 48 H 7.825458 8.926265 8.915585 7.805023 6.523235 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532178 5.462017 6.242884 7.012835 7.067977 33 H 3.045907 3.541832 3.909845 3.885632 3.429390 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022335 4.969871 5.021931 4.066191 36 H 7.287322 8.326282 9.605118 10.008582 9.167338 37 H 8.326627 9.165935 10.529950 11.148019 10.475250 38 H 10.060336 10.675469 12.061586 12.863425 12.365193 39 H 8.191121 8.268994 9.570580 10.685169 10.631311 40 H 5.930207 6.197164 7.547893 8.539835 8.353054 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991176 4.918363 4.970054 4.035698 45 H 3.457270 4.471157 5.688349 6.113937 5.417755 46 H 3.347296 3.693908 4.799847 5.516131 5.289565 47 H 4.007517 4.730845 5.656449 5.989887 5.435206 48 H 2.667807 3.178179 3.938529 4.280686 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374554 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969837 4.927907 0.000000 35 H 2.796883 7.125158 4.719168 3.514307 0.000000 36 H 7.806052 8.863867 8.517270 5.284332 5.202042 37 H 9.093752 8.522309 9.255493 5.683286 6.805687 38 H 11.009849 9.281942 10.905798 7.065003 8.938927 39 H 9.467030 7.469964 9.522387 5.036754 8.088365 40 H 7.143051 6.522864 7.582600 2.782084 5.628244 41 H 3.371854 5.124226 4.131577 3.185920 4.516428 42 H 3.388285 7.770988 4.647648 6.937098 6.028661 43 H 2.134573 7.861065 3.941260 6.556686 4.534351 44 H 2.800191 5.165190 2.693361 3.631608 2.579424 45 H 4.099313 4.605134 3.798215 2.526679 3.094743 46 H 4.288231 7.320813 6.178257 2.622837 3.062951 47 H 4.441880 8.546474 6.759160 3.892471 2.514694 48 H 3.111370 7.776533 5.647424 3.724590 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304469 0.000000 38 H 4.709014 2.464095 0.000000 39 H 6.294619 4.960210 4.302439 0.000000 40 H 4.753943 4.298274 4.959764 2.479107 0.000000 41 H 8.256801 8.866064 10.171237 7.448352 5.534991 42 H 11.070796 12.231101 13.937447 11.670282 9.564888 43 H 9.656352 11.097774 13.092258 11.580588 9.260347 44 H 5.955229 7.009440 8.973306 8.261365 6.070348 45 H 4.829208 5.475368 7.278131 6.601148 4.538525 46 H 5.804306 6.860680 8.437841 6.353001 4.008970 47 H 5.388535 6.968576 8.867190 7.527334 5.132963 48 H 6.710725 8.105304 9.917948 8.070469 5.680425 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485548 5.967388 4.507335 0.000000 45 H 4.552387 7.169371 6.066999 1.778024 0.000000 46 H 3.522396 6.479082 6.126362 4.755359 4.377985 47 H 4.895803 6.910308 6.019843 4.914845 4.848754 48 H 3.518346 5.183177 4.621489 4.442041 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865393119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000035 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2618 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000167 -0.000002980 -0.000001246 2 9 -0.000000968 -0.000001314 -0.000000271 3 9 0.000000983 0.000002811 0.000000865 4 8 0.000000400 0.000000856 0.000000264 5 7 -0.000002107 0.000000736 0.000000887 6 7 -0.000001915 0.000001277 0.000001092 7 7 -0.000002953 0.000002121 0.000001698 8 7 0.000000686 -0.000000825 -0.000000620 9 7 0.000001358 0.000001279 0.000000235 10 6 -0.000002582 0.000002231 0.000001549 11 6 -0.000002464 0.000001273 0.000001148 12 6 -0.000001345 -0.000000235 0.000000209 13 6 -0.000000108 -0.000000111 0.000000010 14 6 0.000000578 -0.000001003 -0.000000529 15 6 0.000001781 -0.000000903 -0.000000885 16 6 0.000000240 -0.000001401 -0.000000840 17 6 0.000000140 -0.000002598 -0.000001126 18 6 0.000000377 -0.000001512 -0.000000538 19 6 0.000000899 0.000000905 -0.000000229 20 6 0.000000580 -0.000000887 -0.000000476 21 6 0.000000234 -0.000001377 -0.000000581 22 6 0.000000518 -0.000000826 -0.000000478 23 6 0.000001061 0.000000195 -0.000000061 24 6 0.000001328 0.000000698 -0.000000005 25 6 0.000001299 0.000000081 -0.000000246 26 6 -0.000000016 0.000000402 0.000000070 27 6 0.000000356 0.000001429 0.000000567 28 6 0.000000623 0.000001746 0.000000556 29 6 0.000000011 0.000001168 0.000000441 30 6 -0.000000503 0.000000095 0.000000221 31 6 -0.000000381 -0.000000352 0.000000018 32 1 -0.000002772 0.000002862 0.000001928 33 1 -0.000002568 0.000000819 0.000001076 34 1 0.000000495 0.000000552 0.000000051 35 1 0.000000142 -0.000001752 -0.000000733 36 1 0.000000058 -0.000003247 -0.000001322 37 1 -0.000000238 -0.000002160 -0.000000828 38 1 0.000000079 -0.000001167 -0.000000535 39 1 0.000001791 0.000001542 0.000000132 40 1 0.000001491 0.000000526 -0.000000218 41 1 0.000000824 0.000001973 0.000000570 42 1 0.000000121 0.000001459 0.000000532 43 1 -0.000000815 -0.000000464 0.000000029 44 1 -0.000001832 -0.000000910 0.000000175 45 1 -0.000001467 -0.000000568 0.000000180 46 1 0.000002231 -0.000000202 -0.000000690 47 1 0.000002271 -0.000001613 -0.000001276 48 1 0.000001911 -0.000000631 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003247 RMS 0.000001226 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 0.000000085 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 21 107 DE= 7.28D-11 DEPred=-1.12D-11 R=-6.47D+00 Trust test=-6.47D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00162 0.00255 0.00275 0.00339 0.00532 Eigenvalues --- 0.00734 0.00962 0.00984 0.01413 0.01636 Eigenvalues --- 0.01765 0.01808 0.01928 0.02078 0.02102 Eigenvalues --- 0.02148 0.02153 0.02169 0.02196 0.02201 Eigenvalues --- 0.02210 0.02212 0.02225 0.02233 0.02247 Eigenvalues --- 0.02258 0.02270 0.02284 0.02314 0.02395 Eigenvalues --- 0.02500 0.02707 0.02862 0.03672 0.04531 Eigenvalues --- 0.04905 0.05009 0.05153 0.05422 0.05576 Eigenvalues --- 0.05664 0.05960 0.06687 0.06978 0.07413 Eigenvalues --- 0.07748 0.08419 0.08656 0.09385 0.12659 Eigenvalues --- 0.14774 0.15410 0.15555 0.15891 0.15976 Eigenvalues --- 0.15985 0.15988 0.15999 0.16001 0.16007 Eigenvalues --- 0.16013 0.16062 0.16237 0.17826 0.18304 Eigenvalues --- 0.19131 0.19834 0.20966 0.21969 0.22025 Eigenvalues --- 0.22690 0.22876 0.23146 0.23310 0.23937 Eigenvalues --- 0.24181 0.24651 0.24796 0.24858 0.24956 Eigenvalues --- 0.25019 0.25118 0.25885 0.26790 0.26880 Eigenvalues --- 0.27569 0.29308 0.30272 0.30745 0.31123 Eigenvalues --- 0.33354 0.33807 0.34352 0.34511 0.34640 Eigenvalues --- 0.34643 0.34728 0.34978 0.35375 0.35482 Eigenvalues --- 0.35493 0.35529 0.35553 0.35584 0.35607 Eigenvalues --- 0.35756 0.36007 0.36163 0.36515 0.37276 Eigenvalues --- 0.38657 0.39265 0.39867 0.41917 0.42526 Eigenvalues --- 0.42721 0.43612 0.45737 0.45841 0.46164 Eigenvalues --- 0.46763 0.46882 0.47099 0.47313 0.47694 Eigenvalues --- 0.48083 0.49269 0.49991 0.51387 0.52681 Eigenvalues --- 0.52981 0.53604 0.54125 0.56069 0.59997 Eigenvalues --- 0.64968 0.67855 1.29777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.98904233D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30989 0.69011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 -0.00000 0.00000 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-3.13383 -0.00000 -0.00000 0.00000 -0.00000 -3.13383 D99 3.13784 -0.00000 -0.00000 0.00000 -0.00000 3.13783 D100 0.00420 0.00000 -0.00000 0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 -0.00000 0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00056 0.00000 -0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 -0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 0.00000 0.00312 D112 -3.13627 0.00000 -0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.892391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962965 7.948315 6.665647 2 9 0 -2.010528 10.803490 2.889465 3 9 0 2.351586 9.527649 -0.056469 4 8 0 1.107006 8.410734 4.443506 5 7 0 1.133756 11.171695 5.057069 6 7 0 2.183345 10.902703 5.859229 7 7 0 2.699753 12.558013 4.411450 8 7 0 -0.483232 7.355960 6.490840 9 7 0 3.712840 4.223763 12.038457 10 6 0 3.095146 11.758150 5.437191 11 6 0 1.460172 12.154681 4.198908 12 6 0 -0.086818 10.393300 5.138228 13 6 0 -0.044895 9.172977 4.183262 14 6 0 -1.330329 8.308389 4.366555 15 6 0 -1.303934 7.079807 3.447392 16 6 0 -1.463453 7.861274 5.799185 17 6 0 -2.194617 7.256417 8.036313 18 6 0 -0.876041 7.013181 7.769887 19 6 0 2.938078 4.697200 11.319818 20 6 0 0.107405 6.424092 8.696802 21 6 0 -0.143049 6.371281 10.074291 22 6 0 0.779559 5.802819 10.938210 23 6 0 1.975701 5.284884 10.427236 24 6 0 2.242333 5.339659 9.054887 25 6 0 1.310073 5.907214 8.199055 26 6 0 0.061692 9.664239 2.744581 27 6 0 1.175939 9.352367 1.966553 28 6 0 1.266821 9.841261 0.672426 29 6 0 0.287971 10.639854 0.103563 30 6 0 -0.828559 10.956999 0.870742 31 6 0 -0.919291 10.467351 2.162871 32 1 0 4.076009 11.811320 5.887860 33 1 0 0.771405 12.538902 3.458875 34 1 0 0.972243 7.973966 5.304235 35 1 0 -2.195428 8.928853 4.119156 36 1 0 -2.751097 7.052137 8.938950 37 1 0 -1.057143 6.791659 10.479502 38 1 0 0.584302 5.765077 12.003822 39 1 0 3.171254 4.936931 8.667231 40 1 0 1.505684 5.947086 7.133792 41 1 0 1.965944 8.735298 2.374556 42 1 0 0.401515 11.001127 -0.911381 43 1 0 -1.627580 11.577899 0.483164 44 1 0 -0.935370 11.038204 4.904212 45 1 0 -0.170925 10.053452 6.171987 46 1 0 -0.416201 6.479060 3.655977 47 1 0 -2.191974 6.465903 3.611660 48 1 0 -1.283463 7.386417 2.399214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828946 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660086 4.226031 4.800651 0.000000 5 N 5.455349 3.836743 5.507655 2.828442 0.000000 6 N 5.988591 5.139835 6.075735 3.061484 1.348130 7 N 7.641799 5.251812 5.409863 4.442724 2.188846 8 N 2.555487 5.214211 7.457861 2.798747 4.385223 9 N 9.343754 12.639375 13.276726 9.055627 10.181612 10 C 7.261175 5.785342 5.975643 4.018123 2.082180 11 C 6.583499 3.947925 5.079778 3.768514 1.345083 12 C 4.072246 2.987616 5.803450 2.416283 1.449926 13 C 4.022085 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882706 2.440696 3.840188 15 C 3.723420 3.830976 5.624215 2.928522 5.027618 16 C 1.734033 4.174014 7.184707 2.957538 4.272600 17 C 1.716917 6.253451 9.556127 5.014122 5.939980 18 C 2.539502 6.282676 8.831306 4.117091 5.356482 19 C 8.188612 11.525898 12.373242 8.026632 9.186767 20 C 3.984472 7.575614 9.554484 4.799633 6.069662 21 C 4.696574 8.646021 10.900374 6.117822 7.060221 22 C 6.071608 9.877934 11.714461 7.006398 7.971079 23 C 6.755281 10.156919 11.315936 6.806658 8.012622 24 C 6.293542 9.271068 10.028360 5.655555 7.157104 25 C 4.977578 7.949318 9.074468 4.518075 6.133346 26 C 5.240965 2.369173 3.620518 2.355908 2.961308 27 C 6.417427 3.620924 2.346378 2.650796 3.586506 28 C 7.575819 4.072120 1.344007 4.036458 4.583978 29 C 7.802174 3.615401 2.349706 4.947211 5.053259 30 C 6.869410 2.344325 3.607781 4.795260 4.628402 31 C 5.549517 1.353413 4.062899 3.679246 3.617662 32 H 8.066903 6.859447 6.597259 4.739739 3.123490 33 H 6.730706 3.327917 4.891039 4.257217 2.134192 34 H 4.164128 4.768044 5.749232 0.974567 3.211331 35 H 2.834641 2.249576 6.202397 3.358529 4.122315 36 H 2.452738 7.156630 10.634053 6.077809 6.865263 37 H 4.417634 8.637846 11.406654 6.613485 7.306677 38 H 6.770948 10.732672 12.756601 8.026899 8.819909 39 H 7.120632 9.728821 9.891890 5.845364 7.487119 40 H 4.918627 7.345931 8.076870 3.669624 5.634505 41 H 6.582321 4.511638 2.585811 2.263553 3.718123 42 H 8.834634 4.505935 2.589361 5.990215 6.015619 43 H 7.292478 2.556686 4.508712 5.761354 5.358225 44 H 4.094046 2.295704 6.139561 3.359636 2.079055 45 H 3.531401 3.836880 6.740415 2.705416 2.048341 46 H 4.207474 4.672271 5.544077 2.582968 5.136755 47 H 3.481209 4.401040 6.593436 3.918878 5.940890 48 H 4.619406 3.527798 4.881479 3.307975 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482070 6.443338 0.000000 9 N 9.226617 11.342720 7.628482 0.000000 10 C 1.319579 1.359508 5.770117 10.036197 0.000000 11 C 2.201611 1.320761 5.661934 11.376840 2.088952 12 C 2.435769 3.602661 3.348453 10.005686 3.475211 13 C 3.281138 4.363901 2.969614 10.015956 4.256210 14 C 4.615673 5.856865 2.477354 10.048672 5.712438 15 C 5.708993 6.853441 3.164236 10.350430 6.722953 16 C 4.749002 6.427864 1.301753 8.885607 6.008120 17 C 6.099315 8.074738 2.308079 7.753205 7.416375 18 C 5.304605 7.403415 1.381215 6.859984 6.612604 19 C 8.300357 10.467795 6.487942 1.157946 9.191680 20 C 5.693795 7.918933 2.466475 5.385839 6.928481 21 C 6.611553 8.855786 3.731814 4.830907 7.810695 22 C 7.333176 9.587407 4.877088 3.508290 8.431436 23 C 7.243596 9.466379 5.082412 2.596086 8.249659 24 C 6.415853 8.595078 4.250707 3.508462 7.417010 25 C 5.585007 7.778836 2.869287 4.832008 6.711769 26 C 3.966892 4.255789 4.433910 11.371271 4.564697 27 C 4.309447 4.309953 5.216096 11.583682 4.638586 28 C 5.373044 4.838836 6.564553 12.912240 5.451626 29 C 6.065411 5.296594 7.223297 13.976324 6.130123 30 C 5.827479 5.248698 6.683729 13.808643 6.073694 31 C 4.845507 4.745993 5.348104 12.568461 5.338824 32 H 2.099663 2.152073 6.403163 9.774086 1.080750 33 H 3.229925 2.150880 6.134314 12.304584 3.150092 34 H 3.217497 4.979442 1.976960 8.180748 4.341019 35 H 5.108580 6.100740 3.321219 10.943529 6.142663 36 H 6.975690 8.973555 3.350934 7.706434 8.281753 37 H 6.982003 9.175312 4.069057 5.637125 8.205634 38 H 8.167506 10.404961 5.836395 3.487778 9.238068 39 H 6.667179 8.741560 4.893225 3.488135 7.547714 40 H 5.161576 7.248537 2.520734 5.647753 6.258858 41 H 4.109483 4.393240 4.984460 10.807247 4.448872 42 H 7.001840 6.003192 8.298368 14.986523 6.937803 43 H 6.624281 5.926032 7.431451 14.701299 6.846825 44 H 3.264476 3.970737 4.034940 10.905958 4.128856 45 H 2.522227 4.196797 2.734166 9.136978 3.756746 46 H 5.583957 6.872668 2.968147 9.612560 6.585672 47 H 6.624211 7.853818 3.464344 10.531141 7.700265 48 H 6.029488 6.830849 4.169257 11.308423 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956880 2.518745 1.506673 2.483358 17 C 7.216380 4.762535 4.810457 3.914174 4.677895 18 C 6.681676 4.355882 4.268419 3.669688 4.344133 19 C 10.416601 8.933511 8.936506 8.922324 9.254543 20 C 7.409499 5.334397 5.286928 4.936466 5.475230 21 C 8.398699 6.367458 6.524060 6.143312 6.765017 22 C 9.285880 7.447343 7.593880 7.342762 7.879340 23 C 9.287192 7.636982 7.628059 7.536795 7.918079 24 C 8.404572 6.804737 6.607456 6.599828 6.859164 25 C 7.419875 5.607579 5.350490 5.236929 5.548541 26 C 3.205170 2.506618 1.523976 2.531176 3.006355 27 C 3.594046 3.568980 2.537009 3.623710 3.675211 28 C 4.222011 4.698986 3.806990 4.768802 4.683465 29 C 4.521129 5.054612 4.348157 5.121301 5.137051 30 C 4.213006 4.367994 3.843130 4.414477 4.679500 31 C 3.557299 3.090508 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181540 6.619168 7.568810 33 H 1.081515 2.856638 3.538437 4.810240 5.840281 34 H 4.351804 2.646195 1.931005 2.508570 3.070565 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138718 5.719024 5.868395 4.950106 5.679107 37 H 8.633929 6.514795 6.807198 6.304222 7.042336 38 H 10.124765 8.307059 8.553995 8.274183 8.860387 39 H 8.659655 7.269172 6.956557 7.080028 7.201801 40 H 6.866574 5.127100 4.638566 4.612627 4.771431 41 H 3.908484 3.821084 2.739791 3.875014 3.818865 42 H 5.344764 6.099647 5.431097 6.173065 6.106080 43 H 4.865557 5.044486 4.688204 5.085152 5.396686 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002352 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861005 6.236262 5.758572 10.318903 6.777137 27 C 4.886595 7.252284 6.584914 10.595248 7.417062 28 C 6.136644 8.537552 7.934976 11.942421 8.798403 29 C 6.574808 8.974375 8.560385 12.966980 9.573349 30 C 5.854583 8.179598 7.946958 12.749738 9.092331 31 C 4.506720 6.814240 6.585726 11.490153 7.752052 32 H 6.804143 8.042620 7.147514 9.022847 7.256873 33 H 5.687868 7.593080 7.199479 11.312877 8.078841 34 H 2.488029 4.243598 3.227801 7.126636 3.828781 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818146 2.734779 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673666 3.405601 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776382 4.027544 2.685849 4.597475 2.150748 41 H 4.924710 7.180031 6.336574 9.862505 6.983312 42 H 7.639927 10.041115 9.638479 13.991994 10.646734 43 H 6.488475 8.720481 8.631210 13.624328 9.850672 44 H 3.342564 5.069287 4.941298 9.816921 6.063098 45 H 2.572013 3.923575 3.506240 8.053291 4.429945 46 H 2.756918 4.791074 4.173846 8.553401 5.068244 47 H 2.695009 4.494716 4.395685 9.426635 5.581000 48 H 3.437686 5.711740 5.399020 10.228904 6.520751 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038044 9.086333 9.047948 7.954694 6.739806 27 C 8.738536 9.656450 9.421634 8.214834 7.122580 28 C 10.120453 11.042317 10.789782 9.564607 8.492864 29 C 10.854580 11.875527 11.751696 10.584791 9.432898 30 C 10.305535 11.423901 11.461384 10.390626 9.153046 31 C 8.942645 10.082188 10.175395 9.153632 7.886725 32 H 8.057337 8.513208 8.222627 7.434704 6.917405 33 H 9.090627 10.065551 10.130604 9.236237 8.169379 34 H 5.154213 6.040917 5.872242 4.756058 3.572895 35 H 6.798314 8.069828 8.394563 7.545693 6.169637 36 H 2.924804 4.245394 5.261254 5.280186 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129245 8.760771 7.498905 6.507920 42 H 11.933861 12.945198 12.795223 11.608934 10.477284 43 H 11.013737 12.184163 12.307324 11.285667 10.016059 44 H 7.009826 8.170641 8.489925 7.733002 6.498082 45 H 5.365364 6.456638 6.741986 6.029492 4.847025 46 H 6.425028 7.410672 7.279917 6.124889 4.893525 47 H 6.780314 7.933979 8.075667 7.110572 5.798333 48 H 7.825462 8.926270 8.915589 7.805027 6.523237 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532169 5.462006 6.242870 7.012820 7.067964 33 H 3.045915 3.541847 3.909860 3.885641 3.429393 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287323 8.326283 9.605118 10.008582 9.167337 37 H 8.326614 9.165924 10.529939 11.148006 10.475235 38 H 10.060325 10.675460 12.061577 12.863414 12.365181 39 H 8.191130 8.269005 9.570592 10.685180 10.631320 40 H 5.930220 6.197179 7.547907 8.539849 8.353066 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970057 4.035700 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693907 4.799847 5.516132 5.289566 47 H 4.007517 4.730844 5.656448 5.989886 5.435207 48 H 2.667807 3.178177 3.938528 4.280686 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969836 4.927913 0.000000 35 H 2.796882 7.125156 4.719165 3.514308 0.000000 36 H 7.806052 8.863879 8.517266 5.284334 5.202043 37 H 9.093737 8.522290 9.255462 5.683277 6.805681 38 H 11.009836 9.281921 10.905770 7.064995 8.938923 39 H 9.467038 7.469987 9.522406 5.036762 8.088368 40 H 7.143063 6.522895 7.582626 2.782100 5.628249 41 H 3.371854 5.124216 4.131594 3.185920 4.516426 42 H 3.388285 7.770972 4.647657 6.937098 6.028659 43 H 2.134573 7.861052 3.941258 6.556686 4.534350 44 H 2.800193 5.165191 2.693357 3.631606 2.579423 45 H 4.099314 4.605136 3.798213 2.526675 3.094746 46 H 4.288232 7.320809 6.178264 2.622837 3.062951 47 H 4.441880 8.546472 6.759163 3.892472 2.514694 48 H 3.111371 7.776526 5.647430 3.724590 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304480 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294614 4.960210 4.302439 0.000000 40 H 4.753937 4.298274 4.959765 2.479107 0.000000 41 H 8.256802 8.866055 10.171230 7.448364 5.535007 42 H 11.070795 12.231088 13.937436 11.670294 9.564901 43 H 9.656351 11.097758 13.092245 11.580596 9.260358 44 H 5.955225 7.009410 8.973280 8.261369 6.070359 45 H 4.829209 5.475340 7.278106 6.601150 4.538537 46 H 5.804306 6.860686 8.437849 6.353004 4.008969 47 H 5.388535 6.968587 8.867201 7.527335 5.132958 48 H 6.710725 8.105307 9.917953 8.070472 5.680426 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522395 6.479083 6.126364 4.755358 4.377984 47 H 4.895801 6.910307 6.019844 4.914844 4.848755 48 H 3.518343 5.183177 4.621491 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867167579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000021 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2247 204. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000056 -0.000002887 -0.000001206 2 9 -0.000000991 -0.000001315 -0.000000276 3 9 0.000001003 0.000002816 0.000000868 4 8 0.000000426 0.000000837 0.000000252 5 7 -0.000001988 0.000000715 0.000000852 6 7 -0.000002044 0.000001415 0.000001108 7 7 -0.000002863 0.000002121 0.000001675 8 7 0.000000562 -0.000000900 -0.000000533 9 7 0.000001286 0.000001267 0.000000161 10 6 -0.000002562 0.000002215 0.000001607 11 6 -0.000002526 0.000001157 0.000001156 12 6 -0.000001383 -0.000000282 0.000000267 13 6 -0.000000110 0.000000003 0.000000009 14 6 0.000000526 -0.000001099 -0.000000583 15 6 0.000001815 -0.000000878 -0.000000848 16 6 0.000000451 -0.000001521 -0.000000715 17 6 0.000000163 -0.000002593 -0.000001096 18 6 0.000000474 -0.000001454 -0.000000756 19 6 0.000001142 0.000000813 0.000000009 20 6 0.000000627 -0.000000891 -0.000000526 21 6 0.000000221 -0.000001397 -0.000000608 22 6 0.000000387 -0.000000844 -0.000000461 23 6 0.000000976 0.000000224 -0.000000171 24 6 0.000001368 0.000000747 -0.000000057 25 6 0.000001206 0.000000182 -0.000000257 26 6 -0.000000009 0.000000378 0.000000150 27 6 0.000000471 0.000001435 0.000000463 28 6 0.000000502 0.000001790 0.000000612 29 6 0.000000056 0.000001134 0.000000439 30 6 -0.000000450 0.000000071 0.000000145 31 6 -0.000000456 -0.000000283 0.000000030 32 1 -0.000002770 0.000002904 0.000001941 33 1 -0.000002560 0.000000786 0.000001009 34 1 0.000000491 0.000000548 0.000000074 35 1 0.000000110 -0.000001737 -0.000000733 36 1 0.000000045 -0.000003228 -0.000001324 37 1 -0.000000259 -0.000002208 -0.000000833 38 1 0.000000066 -0.000001232 -0.000000523 39 1 0.000001825 0.000001574 0.000000142 40 1 0.000001516 0.000000577 -0.000000179 41 1 0.000000833 0.000001983 0.000000579 42 1 0.000000096 0.000001444 0.000000560 43 1 -0.000000824 -0.000000482 0.000000023 44 1 -0.000001824 -0.000000895 0.000000129 45 1 -0.000001458 -0.000000556 0.000000170 46 1 0.000002220 -0.000000203 -0.000000695 47 1 0.000002250 -0.000001622 -0.000001275 48 1 0.000001908 -0.000000630 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003228 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000007 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 21 108 DE= -7.05D-11 DEPred=-2.89D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00141 0.00268 0.00317 0.00353 0.00587 Eigenvalues --- 0.00729 0.00977 0.01129 0.01459 0.01636 Eigenvalues --- 0.01784 0.01810 0.01925 0.02070 0.02102 Eigenvalues --- 0.02148 0.02152 0.02170 0.02197 0.02201 Eigenvalues --- 0.02209 0.02211 0.02224 0.02233 0.02246 Eigenvalues --- 0.02258 0.02268 0.02291 0.02323 0.02399 Eigenvalues --- 0.02501 0.02749 0.02866 0.03684 0.04531 Eigenvalues --- 0.04799 0.04964 0.05144 0.05452 0.05560 Eigenvalues --- 0.05664 0.05961 0.06676 0.06995 0.07476 Eigenvalues --- 0.07746 0.08389 0.08627 0.09411 0.12632 Eigenvalues --- 0.14206 0.15376 0.15561 0.15860 0.15973 Eigenvalues --- 0.15981 0.15986 0.15991 0.15999 0.16002 Eigenvalues --- 0.16010 0.16034 0.16181 0.17733 0.17992 Eigenvalues --- 0.19206 0.19908 0.20950 0.21925 0.22018 Eigenvalues --- 0.22585 0.22874 0.23172 0.23320 0.23925 Eigenvalues --- 0.24092 0.24651 0.24792 0.24860 0.24924 Eigenvalues --- 0.25026 0.25127 0.25887 0.26771 0.26806 Eigenvalues --- 0.27666 0.29298 0.30277 0.30597 0.31116 Eigenvalues --- 0.33344 0.33574 0.34366 0.34507 0.34626 Eigenvalues --- 0.34643 0.34722 0.34976 0.35376 0.35488 Eigenvalues --- 0.35495 0.35538 0.35543 0.35560 0.35594 Eigenvalues --- 0.35757 0.36002 0.36166 0.36535 0.37569 Eigenvalues --- 0.38566 0.39198 0.39800 0.41902 0.42480 Eigenvalues --- 0.42631 0.43612 0.45771 0.45878 0.46164 Eigenvalues --- 0.46627 0.46919 0.47109 0.47242 0.47550 Eigenvalues --- 0.48093 0.49369 0.50011 0.50927 0.52588 Eigenvalues --- 0.52956 0.53612 0.54130 0.56067 0.59979 Eigenvalues --- 0.64539 0.67305 1.29442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.05244896D-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= 1.40913096D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 -0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23919 0.00000 0.00000 0.00000 0.00000 1.23919 D6 -0.88045 0.00000 0.00000 0.00000 0.00000 -0.88044 D7 -2.97872 0.00000 0.00000 0.00000 0.00000 -2.97872 D8 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 -0.00736 D11 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-0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000004 0.000004 NO Predicted change in Energy=-4.826862D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962963 7.948322 6.665651 2 9 0 -2.010528 10.803490 2.889464 3 9 0 2.351586 9.527646 -0.056469 4 8 0 1.107006 8.410735 4.443507 5 7 0 1.133756 11.171697 5.057068 6 7 0 2.183344 10.902706 5.859229 7 7 0 2.699752 12.558014 4.411448 8 7 0 -0.483233 7.355960 6.490841 9 7 0 3.712839 4.223757 12.038455 10 6 0 3.095145 11.758153 5.437191 11 6 0 1.460172 12.154681 4.198906 12 6 0 -0.086818 10.393301 5.138227 13 6 0 -0.044895 9.172978 4.183262 14 6 0 -1.330329 8.308390 4.366556 15 6 0 -1.303934 7.079807 3.447394 16 6 0 -1.463453 7.861276 5.799186 17 6 0 -2.194615 7.256423 8.036315 18 6 0 -0.876041 7.013183 7.769888 19 6 0 2.938078 4.697195 11.319816 20 6 0 0.107405 6.424092 8.696802 21 6 0 -0.143052 6.371275 10.074291 22 6 0 0.779556 5.802811 10.938209 23 6 0 1.975700 5.284882 10.427235 24 6 0 2.242335 5.339663 9.054887 25 6 0 1.310076 5.907219 8.199055 26 6 0 0.061692 9.664239 2.744580 27 6 0 1.175938 9.352365 1.966553 28 6 0 1.266821 9.841258 0.672425 29 6 0 0.287971 10.639852 0.103562 30 6 0 -0.828559 10.956997 0.870741 31 6 0 -0.919291 10.467350 2.162870 32 1 0 4.076008 11.811324 5.887861 33 1 0 0.771406 12.538901 3.458871 34 1 0 0.972243 7.973967 5.304236 35 1 0 -2.195428 8.928853 4.119156 36 1 0 -2.751095 7.052146 8.938953 37 1 0 -1.057148 6.791648 10.479501 38 1 0 0.584297 5.765063 12.003821 39 1 0 3.171258 4.936939 8.667231 40 1 0 1.505688 5.947097 7.133793 41 1 0 1.965944 8.735297 2.374556 42 1 0 0.401515 11.001123 -0.911383 43 1 0 -1.627579 11.577896 0.483162 44 1 0 -0.935370 11.038206 4.904210 45 1 0 -0.170925 10.053454 6.171987 46 1 0 -0.416200 6.479060 3.655979 47 1 0 -2.191973 6.465902 3.611663 48 1 0 -1.283463 7.386416 2.399216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828945 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660086 4.226031 4.800651 0.000000 5 N 5.455345 3.836743 5.507656 2.828441 0.000000 6 N 5.988587 5.139835 6.075737 3.061485 1.348130 7 N 7.641796 5.251812 5.409865 4.442723 2.188846 8 N 2.555487 5.214212 7.457860 2.798747 4.385225 9 N 9.343754 12.639377 13.276725 9.055627 10.181616 10 C 7.261171 5.785343 5.975646 4.018123 2.082180 11 C 6.583496 3.947925 5.079779 3.768513 1.345083 12 C 4.072243 2.987616 5.803451 2.416283 1.449926 13 C 4.022083 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723422 3.830976 5.624215 2.928522 5.027618 16 C 1.734033 4.174014 7.184706 2.957538 4.272600 17 C 1.716917 6.253451 9.556127 5.014121 5.939978 18 C 2.539502 6.282677 8.831306 4.117091 5.356483 19 C 8.188612 11.525900 12.373241 8.026633 9.186771 20 C 3.984472 7.575615 9.554484 4.799633 6.069664 21 C 4.696574 8.646025 10.900376 6.117824 7.060228 22 C 6.071608 9.877938 11.714462 7.006400 7.971086 23 C 6.755282 10.156921 11.315935 6.806658 8.012625 24 C 6.293543 9.271067 10.028357 5.655553 7.157103 25 C 4.977579 7.949317 9.074465 4.518072 6.133343 26 C 5.240964 2.369173 3.620518 2.355908 2.961308 27 C 6.417427 3.620924 2.346378 2.650796 3.586506 28 C 7.575819 4.072120 1.344007 4.036458 4.583979 29 C 7.802174 3.615401 2.349706 4.947211 5.053259 30 C 6.869410 2.344325 3.607781 4.795260 4.628402 31 C 5.549517 1.353413 4.062899 3.679246 3.617663 32 H 8.066899 6.859448 6.597263 4.739740 3.123490 33 H 6.730703 3.327917 4.891037 4.257216 2.134192 34 H 4.164127 4.768044 5.749231 0.974567 3.211332 35 H 2.834641 2.249576 6.202397 3.358529 4.122316 36 H 2.452738 7.156630 10.634053 6.077808 6.865260 37 H 4.417633 8.637852 11.406657 6.613489 7.306687 38 H 6.770948 10.732677 12.756603 8.026902 8.819919 39 H 7.120633 9.728819 9.891885 5.845360 7.487115 40 H 4.918628 7.345928 8.076865 3.669619 5.634497 41 H 6.582321 4.511638 2.585811 2.263553 3.718124 42 H 8.834634 4.505934 2.589361 5.990215 6.015619 43 H 7.292477 2.556686 4.508712 5.761354 5.358226 44 H 4.094043 2.295704 6.139561 3.359635 2.079055 45 H 3.531397 3.836880 6.740415 2.705416 2.048341 46 H 4.207476 4.672271 5.544077 2.582968 5.136755 47 H 3.481212 4.401041 6.593436 3.918878 5.940890 48 H 4.619407 3.527798 4.881479 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482072 6.443340 0.000000 9 N 9.226621 11.342725 7.628482 0.000000 10 C 1.319579 1.359508 5.770119 10.036202 0.000000 11 C 2.201611 1.320761 5.661935 11.376845 2.088952 12 C 2.435769 3.602661 3.348455 10.005689 3.475211 13 C 3.281139 4.363901 2.969615 10.015957 4.256210 14 C 4.615674 5.856866 2.477354 10.048672 5.712438 15 C 5.708994 6.853441 3.164234 10.350428 6.722954 16 C 4.749002 6.427864 1.301753 8.885607 6.008120 17 C 6.099312 8.074736 2.308079 7.753206 7.416373 18 C 5.304606 7.403416 1.381215 6.859984 6.612604 19 C 8.300361 10.467799 6.487942 1.157946 9.191685 20 C 5.693797 7.918935 2.466475 5.385840 6.928483 21 C 6.611561 8.855793 3.731815 4.830907 7.810703 22 C 7.333184 9.587415 4.877088 3.508290 8.431444 23 C 7.243600 9.466382 5.082413 2.596086 8.249663 24 C 6.415852 8.595077 4.250707 3.508462 7.417009 25 C 5.585004 7.778833 2.869286 4.832008 6.711766 26 C 3.966893 4.255789 4.433910 11.371271 4.564698 27 C 4.309449 4.309954 5.216096 11.583682 4.638588 28 C 5.373046 4.838837 6.564553 12.912240 5.451628 29 C 6.065413 5.296595 7.223298 13.976325 6.130125 30 C 5.827480 5.248699 6.683729 13.808644 6.073695 31 C 4.845508 4.745993 5.348105 12.568463 5.338824 32 H 2.099663 2.152073 6.403165 9.774092 1.080750 33 H 3.229925 2.150880 6.134316 12.304588 3.150092 34 H 3.217499 4.979443 1.976960 8.180749 4.341021 35 H 5.108580 6.100740 3.321219 10.943529 6.142664 36 H 6.975687 8.973552 3.350934 7.706435 8.281749 37 H 6.982013 9.175323 4.069059 5.637124 8.205645 38 H 8.167517 10.404972 5.836396 3.487778 9.238079 39 H 6.667175 8.741555 4.893224 3.488135 7.547709 40 H 5.161568 7.248529 2.520732 5.647753 6.258850 41 H 4.109485 4.393241 4.984459 10.807246 4.448875 42 H 7.001842 6.003194 8.298368 14.986523 6.937805 43 H 6.624282 5.926033 7.431452 14.701300 6.846826 44 H 3.264475 3.970737 4.034942 10.905962 4.128856 45 H 2.522227 4.196797 2.734169 9.136982 3.756746 46 H 5.583958 6.872669 2.968145 9.612557 6.585673 47 H 6.624212 7.853818 3.464342 10.531137 7.700266 48 H 6.029489 6.830850 4.169255 11.308421 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956880 2.518745 1.506673 2.483358 17 C 7.216378 4.762534 4.810457 3.914174 4.677895 18 C 6.681677 4.355883 4.268419 3.669688 4.344132 19 C 10.416605 8.933514 8.936507 8.922323 9.254541 20 C 7.409501 5.334398 5.286929 4.936466 5.475228 21 C 8.398706 6.367463 6.524063 6.143312 6.765015 22 C 9.285887 7.447348 7.593882 7.342763 7.879337 23 C 9.287195 7.636985 7.628060 7.536794 7.918077 24 C 8.404570 6.804737 6.607454 6.599827 6.859162 25 C 7.419873 5.607577 5.350488 5.236928 5.548540 26 C 3.205170 2.506618 1.523976 2.531176 3.006355 27 C 3.594045 3.568980 2.537009 3.623710 3.675211 28 C 4.222011 4.698987 3.806990 4.768802 4.683465 29 C 4.521129 5.054612 4.348157 5.121301 5.137051 30 C 4.213006 4.367994 3.843130 4.414478 4.679501 31 C 3.557298 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181541 6.619169 7.568811 33 H 1.081515 2.856638 3.538436 4.810239 5.840280 34 H 4.351805 2.646195 1.931005 2.508569 3.070564 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138716 5.719022 5.868394 4.950106 5.679108 37 H 8.633939 6.514803 6.807203 6.304224 7.042334 38 H 10.124775 8.307067 8.553999 8.274184 8.860384 39 H 8.659650 7.269169 6.956554 7.080026 7.201800 40 H 6.866566 5.127094 4.638561 4.612624 4.771430 41 H 3.908484 3.821084 2.739791 3.875013 3.818865 42 H 5.344764 6.099647 5.431097 6.173065 6.106080 43 H 4.865557 5.044486 4.688204 5.085152 5.396686 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002351 4.198433 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758948 2.487256 3.722055 1.400473 26 C 3.861005 6.236261 5.758572 10.318904 6.777137 27 C 4.886595 7.252284 6.584914 10.595248 7.417062 28 C 6.136644 8.537552 7.934976 11.942421 8.798403 29 C 6.574808 8.974374 8.560386 12.966981 9.573349 30 C 5.854584 8.179597 7.946959 12.749739 9.092332 31 C 4.506720 6.814240 6.585726 11.490154 7.752052 32 H 6.804143 8.042617 7.147515 9.022852 7.256875 33 H 5.687868 7.593079 7.199479 11.312880 8.078843 34 H 2.488028 4.243597 3.227801 7.126637 3.828781 35 H 2.120851 4.259244 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818147 2.734777 2.724680 4.588539 2.160855 38 H 6.861842 5.068294 4.649363 2.673666 3.405601 39 H 6.185303 5.879681 4.636447 2.673585 3.405832 40 H 3.776381 4.027546 2.685850 4.597475 2.150748 41 H 4.924709 7.180030 6.336573 9.862504 6.983311 42 H 7.639927 10.041114 9.638479 13.991994 10.646734 43 H 6.488475 8.720480 8.631210 13.624329 9.850673 44 H 3.342564 5.069286 4.941299 9.816925 6.063100 45 H 2.572013 3.923573 3.506241 8.053295 4.429947 46 H 2.756918 4.791075 4.173845 8.553398 5.068242 47 H 2.695009 4.494717 4.395683 9.426631 5.580998 48 H 3.437686 5.711741 5.399020 10.228902 6.520750 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038046 9.086336 9.047949 7.954692 6.739804 27 C 8.738538 9.656452 9.421634 8.214832 7.122578 28 C 10.120455 11.042318 10.789782 9.564604 8.492861 29 C 10.854583 11.875529 11.751696 10.584789 9.432896 30 C 10.305538 11.423904 11.461385 10.390624 9.153044 31 C 8.942649 10.082191 10.175396 9.153630 7.886723 32 H 8.057344 8.513216 8.222631 7.434703 6.917403 33 H 9.090634 10.065558 10.130608 9.236235 8.169376 34 H 5.154215 6.040919 5.872242 4.756057 3.572892 35 H 6.798315 8.069829 8.394564 7.545692 6.169636 36 H 2.924802 4.245392 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129246 8.760770 7.498903 6.507917 42 H 11.933863 12.945200 12.795223 11.608932 10.477282 43 H 11.013741 12.184166 12.307325 11.285666 10.016057 44 H 7.009833 8.170647 8.489928 7.733002 6.498081 45 H 5.365371 6.456644 6.741990 6.029491 4.847024 46 H 6.425026 7.410669 7.279915 6.124887 4.893523 47 H 6.780310 7.933975 8.075664 7.110570 5.798331 48 H 7.825460 8.926268 8.915587 7.805025 6.523236 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532171 5.462008 6.242873 7.012823 7.067966 33 H 3.045913 3.541845 3.909858 3.885640 3.429392 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287322 8.326282 9.605118 10.008581 9.167337 37 H 8.326619 9.165928 10.529943 11.148010 10.475241 38 H 10.060329 10.675463 12.061580 12.863418 12.365185 39 H 8.191126 8.269001 9.570587 10.685176 10.631316 40 H 5.930215 6.197174 7.547902 8.539844 8.353061 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970057 4.035700 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693907 4.799847 5.516132 5.289566 47 H 4.007517 4.730844 5.656448 5.989887 5.435208 48 H 2.667807 3.178177 3.938528 4.280686 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969838 4.927913 0.000000 35 H 2.796883 7.125157 4.719166 3.514307 0.000000 36 H 7.806051 8.863875 8.517265 5.284333 5.202042 37 H 9.093742 8.522300 9.255473 5.683281 6.805683 38 H 11.009840 9.281933 10.905780 7.064998 8.938925 39 H 9.467035 7.469982 9.522401 5.036759 8.088367 40 H 7.143059 6.522886 7.582618 2.782094 5.628247 41 H 3.371854 5.124219 4.131593 3.185920 4.516426 42 H 3.388285 7.770974 4.647656 6.937098 6.028660 43 H 2.134573 7.861053 3.941257 6.556686 4.534350 44 H 2.800193 5.165190 2.693358 3.631607 2.579423 45 H 4.099314 4.605136 3.798214 2.526676 3.094746 46 H 4.288232 7.320811 6.178263 2.622836 3.062951 47 H 4.441881 8.546473 6.759162 3.892470 2.514694 48 H 3.111372 7.776528 5.647429 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304475 0.000000 38 H 4.709016 2.464095 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753940 4.298274 4.959764 2.479107 0.000000 41 H 8.256801 8.866058 10.171233 7.448360 5.535001 42 H 11.070795 12.231093 13.937440 11.670289 9.564897 43 H 9.656351 11.097764 13.092249 11.580593 9.260354 44 H 5.955223 7.009419 8.973288 8.261366 6.070354 45 H 4.829206 5.475350 7.278114 6.601148 4.538532 46 H 5.804307 6.860684 8.437846 6.353002 4.008969 47 H 5.388537 6.968583 8.867196 7.527334 5.132959 48 H 6.710726 8.105306 9.917951 8.070470 5.680425 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507337 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522394 6.479083 6.126364 4.755358 4.377984 47 H 4.895801 6.910308 6.019845 4.914844 4.848755 48 H 3.518343 5.183177 4.621491 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866721615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000009 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1362. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3086 759. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000000 -0.000002916 -0.000001211 2 9 -0.000001002 -0.000001308 -0.000000240 3 9 0.000000990 0.000002822 0.000000890 4 8 0.000000393 0.000000840 0.000000228 5 7 -0.000001969 0.000000711 0.000000881 6 7 -0.000002056 0.000001365 0.000001068 7 7 -0.000002864 0.000002147 0.000001635 8 7 0.000000566 -0.000000809 -0.000000492 9 7 0.000001306 0.000001275 0.000000177 10 6 -0.000002591 0.000002200 0.000001623 11 6 -0.000002514 0.000001183 0.000001179 12 6 -0.000001377 -0.000000233 0.000000271 13 6 -0.000000074 -0.000000041 0.000000040 14 6 0.000000510 -0.000001083 -0.000000608 15 6 0.000001826 -0.000000874 -0.000000865 16 6 0.000000545 -0.000001565 -0.000000673 17 6 0.000000148 -0.000002608 -0.000001075 18 6 0.000000480 -0.000001440 -0.000000867 19 6 0.000001080 0.000000829 -0.000000045 20 6 0.000000615 -0.000000901 -0.000000509 21 6 0.000000214 -0.000001365 -0.000000584 22 6 0.000000472 -0.000000846 -0.000000447 23 6 0.000000985 0.000000225 -0.000000141 24 6 0.000001359 0.000000712 -0.000000030 25 6 0.000001214 0.000000142 -0.000000275 26 6 -0.000000035 0.000000350 0.000000185 27 6 0.000000489 0.000001441 0.000000422 28 6 0.000000495 0.000001803 0.000000573 29 6 0.000000065 0.000001116 0.000000478 30 6 -0.000000429 0.000000078 0.000000117 31 6 -0.000000473 -0.000000295 -0.000000011 32 1 -0.000002766 0.000002893 0.000001932 33 1 -0.000002570 0.000000796 0.000001027 34 1 0.000000491 0.000000546 0.000000081 35 1 0.000000108 -0.000001721 -0.000000749 36 1 0.000000037 -0.000003238 -0.000001324 37 1 -0.000000249 -0.000002182 -0.000000837 38 1 0.000000078 -0.000001199 -0.000000528 39 1 0.000001802 0.000001553 0.000000139 40 1 0.000001492 0.000000552 -0.000000180 41 1 0.000000838 0.000001975 0.000000582 42 1 0.000000100 0.000001446 0.000000570 43 1 -0.000000815 -0.000000481 0.000000033 44 1 -0.000001835 -0.000000894 0.000000138 45 1 -0.000001460 -0.000000563 0.000000155 46 1 0.000002224 -0.000000205 -0.000000686 47 1 0.000002247 -0.000001615 -0.000001271 48 1 0.000001907 -0.000000617 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003238 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000035 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 21 109 Trust test= 0.00D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00161 0.00255 0.00287 0.00324 0.00530 Eigenvalues --- 0.00727 0.00976 0.01016 0.01427 0.01635 Eigenvalues --- 0.01780 0.01809 0.01925 0.02071 0.02102 Eigenvalues --- 0.02148 0.02153 0.02169 0.02196 0.02201 Eigenvalues --- 0.02209 0.02211 0.02224 0.02233 0.02247 Eigenvalues --- 0.02258 0.02269 0.02287 0.02312 0.02396 Eigenvalues --- 0.02501 0.02709 0.02864 0.03676 0.04537 Eigenvalues --- 0.04895 0.04953 0.05131 0.05450 0.05572 Eigenvalues --- 0.05664 0.05962 0.06679 0.07003 0.07385 Eigenvalues --- 0.07738 0.08383 0.08637 0.09402 0.12666 Eigenvalues --- 0.14608 0.15415 0.15565 0.15880 0.15976 Eigenvalues --- 0.15985 0.15987 0.15997 0.15999 0.16004 Eigenvalues --- 0.16011 0.16052 0.16210 0.17799 0.18160 Eigenvalues --- 0.19181 0.19833 0.20897 0.22000 0.22020 Eigenvalues --- 0.22752 0.22872 0.23159 0.23319 0.23930 Eigenvalues --- 0.24160 0.24646 0.24793 0.24861 0.24968 Eigenvalues --- 0.25026 0.25131 0.25880 0.26807 0.26847 Eigenvalues --- 0.27631 0.29287 0.30237 0.30686 0.31021 Eigenvalues --- 0.33354 0.33675 0.34301 0.34513 0.34616 Eigenvalues --- 0.34643 0.34724 0.34978 0.35374 0.35487 Eigenvalues --- 0.35494 0.35531 0.35553 0.35580 0.35589 Eigenvalues --- 0.35755 0.36012 0.36146 0.36526 0.37358 Eigenvalues --- 0.38754 0.39208 0.39804 0.41932 0.42523 Eigenvalues --- 0.42672 0.43602 0.45773 0.45840 0.46170 Eigenvalues --- 0.46751 0.46865 0.47092 0.47286 0.47593 Eigenvalues --- 0.48087 0.49350 0.49970 0.50710 0.52687 Eigenvalues --- 0.52907 0.53605 0.54088 0.56052 0.59992 Eigenvalues --- 0.64658 0.67464 1.29675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.76845100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60649354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 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 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.361053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962962 7.948307 6.665640 2 9 0 -2.010528 10.803485 2.889468 3 9 0 2.351596 9.527672 -0.056463 4 8 0 1.107010 8.410732 4.443504 5 7 0 1.133747 11.171695 5.057073 6 7 0 2.183344 10.902699 5.859221 7 7 0 2.699728 12.558033 4.411461 8 7 0 -0.483230 7.355949 6.490834 9 7 0 3.712835 4.223766 12.038463 10 6 0 3.095136 11.758160 5.437188 11 6 0 1.460148 12.154695 4.198924 12 6 0 -0.086822 10.393291 5.138231 13 6 0 -0.044893 9.172972 4.183261 14 6 0 -1.330324 8.308379 4.366548 15 6 0 -1.303921 7.079798 3.447384 16 6 0 -1.463450 7.861262 5.799178 17 6 0 -2.194615 7.256413 8.036307 18 6 0 -0.876040 7.013175 7.769881 19 6 0 2.938075 4.697201 11.319821 20 6 0 0.107405 6.424087 8.696799 21 6 0 -0.143023 6.371339 10.074296 22 6 0 0.779584 5.802878 10.938216 23 6 0 1.975698 5.284884 10.427237 24 6 0 2.242304 5.339596 9.054881 25 6 0 1.310045 5.907150 8.199046 26 6 0 0.061695 9.664240 2.744582 27 6 0 1.175944 9.352375 1.966555 28 6 0 1.266828 9.841276 0.672431 29 6 0 0.287977 10.639869 0.103569 30 6 0 -0.828556 10.957006 0.870748 31 6 0 -0.919289 10.467352 2.162874 32 1 0 4.076002 11.811330 5.887849 33 1 0 0.771373 12.538921 3.458902 34 1 0 0.972248 7.973960 5.304231 35 1 0 -2.195424 8.928839 4.119147 36 1 0 -2.751095 7.052133 8.938945 37 1 0 -1.057093 6.791766 10.479508 38 1 0 0.584350 5.765185 12.003835 39 1 0 3.171202 4.936822 8.667221 40 1 0 1.505634 5.946977 7.133778 41 1 0 1.965951 8.735308 2.374557 42 1 0 0.401521 11.001147 -0.911373 43 1 0 -1.627578 11.577905 0.483171 44 1 0 -0.935378 11.038191 4.904218 45 1 0 -0.170926 10.053439 6.171990 46 1 0 -0.416187 6.479053 3.655972 47 1 0 -2.191960 6.465890 3.611647 48 1 0 -1.283447 7.386409 2.399207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828939 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660086 4.226032 4.800651 0.000000 5 N 5.455341 3.836738 5.507651 2.828445 0.000000 6 N 5.988590 5.139829 6.075716 3.061479 1.348130 7 N 7.641790 5.251801 5.409864 4.442734 2.188846 8 N 2.555488 5.214210 7.457863 2.798749 4.385225 9 N 9.343752 12.639371 13.276732 9.055628 10.181611 10 C 7.261172 5.785334 5.975628 4.018125 2.082180 11 C 6.583487 3.947916 5.079789 3.768526 1.345083 12 C 4.072236 2.987615 5.803450 2.416283 1.449926 13 C 4.022081 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978254 5.882707 2.440696 3.840188 15 C 3.723425 3.830981 5.624219 2.928520 5.027618 16 C 1.734033 4.174013 7.184708 2.957539 4.272600 17 C 1.716917 6.253444 9.556128 5.014122 5.939971 18 C 2.539501 6.282671 8.831308 4.117091 5.356478 19 C 8.188610 11.525894 12.373248 8.026634 9.186767 20 C 3.984471 7.575610 9.554488 4.799634 6.069659 21 C 4.696576 8.645996 10.900359 6.117804 7.060175 22 C 6.071609 9.877912 11.714448 7.006383 7.971039 23 C 6.755280 10.156915 11.315941 6.806659 8.012621 24 C 6.293539 9.271083 10.028385 5.655578 7.157146 25 C 4.977575 7.949335 9.074494 4.518102 6.133392 26 C 5.240962 2.369173 3.620518 2.355908 2.961305 27 C 6.417426 3.620925 2.346378 2.650796 3.586503 28 C 7.575818 4.072120 1.344007 4.036458 4.583974 29 C 7.802171 3.615401 2.349706 4.947211 5.053253 30 C 6.869406 2.344325 3.607781 4.795260 4.628396 31 C 5.549513 1.353413 4.062898 3.679246 3.617657 32 H 8.066903 6.859438 6.597236 4.739738 3.123490 33 H 6.730689 3.327907 4.891065 4.257234 2.134192 34 H 4.164129 4.768044 5.749232 0.974567 3.211335 35 H 2.834640 2.249577 6.202396 3.358529 4.122316 36 H 2.452740 7.156623 10.634054 6.077809 6.865254 37 H 4.417637 8.637803 11.406622 6.613452 7.306597 38 H 6.770950 10.732639 12.756577 8.026873 8.819846 39 H 7.120628 9.728849 9.891932 5.845402 7.487191 40 H 4.918621 7.345968 8.076917 3.669682 5.634597 41 H 6.582322 4.511638 2.585811 2.263553 3.718123 42 H 8.834631 4.505934 2.589361 5.990215 6.015612 43 H 7.292473 2.556686 4.508712 5.761354 5.358218 44 H 4.094032 2.295703 6.139562 3.359636 2.079054 45 H 3.531394 3.836881 6.740413 2.705415 2.048342 46 H 4.207478 4.672276 5.544084 2.582966 5.136756 47 H 3.481217 4.401044 6.593439 3.918877 5.940890 48 H 4.619411 3.527805 4.881481 3.307971 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482075 6.443345 0.000000 9 N 9.226620 11.342731 7.628481 0.000000 10 C 1.319579 1.359508 5.770124 10.036208 0.000000 11 C 2.201611 1.320761 5.661938 11.376845 2.088952 12 C 2.435770 3.602660 3.348451 10.005680 3.475211 13 C 3.281134 4.363904 2.969614 10.015955 4.256208 14 C 4.615673 5.856867 2.477354 10.048671 5.712438 15 C 5.708989 6.853445 3.164234 10.350430 6.722952 16 C 4.749006 6.427866 1.301753 8.885606 6.008124 17 C 6.099314 8.074731 2.308080 7.753203 7.416374 18 C 5.304607 7.403415 1.381215 6.859983 6.612607 19 C 8.300360 10.467805 6.487942 1.157946 9.191691 20 C 5.693798 7.918936 2.466475 5.385839 6.928487 21 C 6.611510 8.855739 3.731809 4.830907 7.810651 22 C 7.333138 9.587367 4.877083 3.508290 8.431398 23 C 7.243600 9.466387 5.082412 2.596086 8.249669 24 C 6.415904 8.595139 4.250711 3.508462 7.417073 25 C 5.585064 7.778899 2.869293 4.832008 6.711834 26 C 3.966882 4.255789 4.433910 11.371271 4.564689 27 C 4.309432 4.309956 5.216098 11.583686 4.638576 28 C 5.373027 4.838835 6.564554 12.912244 5.451611 29 C 6.065395 5.296586 7.223298 13.976327 6.130106 30 C 5.827466 5.248688 6.683729 13.808643 6.073679 31 C 4.845497 4.745985 5.348104 12.568460 5.338813 32 H 2.099663 2.152073 6.403172 9.774102 1.080750 33 H 3.229925 2.150880 6.134317 12.304587 3.150092 34 H 3.217496 4.979453 1.976963 8.180749 4.341025 35 H 5.108580 6.100738 3.321219 10.943528 6.142663 36 H 6.975690 8.973545 3.350934 7.706430 8.281751 37 H 6.981924 9.175224 4.069047 5.637125 8.205551 38 H 8.167442 10.404890 5.836389 3.487778 9.238000 39 H 6.667265 8.741661 4.893231 3.488135 7.547818 40 H 5.161683 7.248651 2.520746 5.647754 6.258976 41 H 4.109468 4.393249 4.984462 10.807252 4.448865 42 H 7.001823 6.003183 8.298369 14.986525 6.937785 43 H 6.624269 5.926018 7.431451 14.701297 6.846810 44 H 3.264478 3.970733 4.034935 10.905949 4.128856 45 H 2.522232 4.196797 2.734163 9.136968 3.756749 46 H 5.583951 6.872676 2.968144 9.612559 6.585672 47 H 6.624209 7.853821 3.464344 10.531142 7.700266 48 H 6.029480 6.830852 4.169255 11.308422 6.893005 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340070 1.550130 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827476 3.914017 2.551087 1.534592 0.000000 16 C 5.435238 2.956878 2.518744 1.506673 2.483359 17 C 7.216369 4.762525 4.810454 3.914175 4.677900 18 C 6.681672 4.355873 4.268416 3.669687 4.344134 19 C 10.416605 8.933504 8.936505 8.922323 9.254543 20 C 7.409498 5.334389 5.286926 4.936466 5.475231 21 C 8.398652 6.367416 6.524038 6.143304 6.765024 22 C 9.285839 7.447307 7.593860 7.342756 7.879346 23 C 9.287195 7.636976 7.628057 7.536794 7.918078 24 C 8.404621 6.804763 6.607474 6.599833 6.859156 25 C 7.419928 5.607609 5.350512 5.236935 5.548533 26 C 3.205175 2.506617 1.523976 2.531176 3.006357 27 C 3.594056 3.568979 2.537009 3.623711 3.675214 28 C 4.222018 4.698985 3.806990 4.768803 4.683469 29 C 4.521130 5.054611 4.348157 5.121302 5.137056 30 C 4.213002 4.367993 3.843130 4.414478 4.679506 31 C 3.557295 3.090508 2.553811 3.112281 3.643272 32 H 3.132580 4.461150 5.181538 6.619168 7.568807 33 H 1.081515 2.856637 3.538446 4.810243 5.840292 34 H 4.351815 2.646195 1.931005 2.508570 3.070562 35 H 4.876036 2.762129 2.165293 1.092967 2.159861 36 H 8.138704 5.719013 5.868391 4.950107 5.679113 37 H 8.633843 6.514725 6.807159 6.304209 7.042347 38 H 10.124697 8.307006 8.553966 8.274174 8.860396 39 H 8.659739 7.269219 6.956589 7.080037 7.201789 40 H 6.866674 5.127166 4.638613 4.612639 4.771413 41 H 3.908498 3.821084 2.739792 3.875014 3.818866 42 H 5.344764 6.099646 5.431097 6.173066 6.106085 43 H 4.865549 5.044485 4.688204 5.085153 5.396692 44 H 2.735428 1.091195 2.189014 2.810150 4.234037 45 H 3.311898 1.091434 2.178565 2.765693 4.189236 46 H 6.002361 4.198432 2.770034 2.164948 1.092005 47 H 6.785668 4.710259 3.502132 2.169575 1.092006 48 H 5.788164 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702042 0.000000 20 C 3.595729 2.535411 1.474233 4.227892 0.000000 21 C 4.715934 3.024200 2.501918 3.721187 1.401068 22 C 5.973095 4.402238 3.774156 2.455041 2.421090 23 C 6.315410 5.195669 4.263911 1.438140 2.789753 24 C 5.539947 4.939425 3.765123 2.454939 2.421185 25 C 4.155743 3.758941 2.487256 3.722055 1.400473 26 C 3.861005 6.236259 5.758570 10.318903 6.777136 27 C 4.886596 7.252284 6.584914 10.595251 7.417064 28 C 6.136645 8.537551 7.934976 11.942424 8.798405 29 C 6.574808 8.974373 8.560385 12.966982 9.573349 30 C 5.854583 8.179594 7.946956 12.749738 9.092330 31 C 4.506719 6.814236 6.585723 11.490151 7.752049 32 H 6.804148 8.042623 7.147521 9.022862 7.256883 33 H 5.687866 7.593064 7.199472 11.312879 8.078838 34 H 2.488031 4.243599 3.227802 7.126637 3.828783 35 H 2.120851 4.259244 4.328788 9.803534 5.703657 36 H 3.488676 1.079887 2.209991 6.601585 2.936681 37 H 4.818137 2.734791 2.724680 4.588540 2.160855 38 H 6.861836 5.068301 4.649363 2.673665 3.405600 39 H 6.185308 5.879673 4.636446 2.673585 3.405832 40 H 3.776389 4.027533 2.685848 4.597476 2.150748 41 H 4.924711 7.180032 6.336575 9.862509 6.983315 42 H 7.639927 10.041113 9.638479 13.991996 10.646735 43 H 6.488474 8.720476 8.631206 13.624326 9.850670 44 H 3.342558 5.069272 4.941286 9.816912 6.063087 45 H 2.572012 3.923564 3.506230 8.053281 4.429935 46 H 2.756917 4.791078 4.173847 8.553400 5.068245 47 H 2.695010 4.494725 4.395688 9.426636 5.581003 48 H 3.437687 5.711745 5.399021 10.228903 6.520752 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038023 9.086315 9.047948 7.954713 6.739828 27 C 8.738519 9.656435 9.421637 8.214857 7.122605 28 C 10.120435 11.042301 10.789785 9.564630 8.492889 29 C 10.854561 11.875510 11.751697 10.584812 9.432921 30 C 10.305513 11.423882 11.461383 10.390645 9.153066 31 C 8.942623 10.082168 10.175393 9.153650 7.886745 32 H 8.057295 8.513170 8.222641 7.434775 6.917477 33 H 9.090579 10.065510 10.130605 9.236281 8.169426 34 H 5.154196 6.040903 5.872243 4.756079 3.572921 35 H 6.798305 8.069821 8.394562 7.545698 6.169643 36 H 2.924815 4.245399 5.261250 5.280175 4.283841 37 H 1.084657 2.135813 3.386923 3.876129 3.403880 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325989 9.129232 8.760775 7.498930 6.507946 42 H 11.933842 12.945181 12.795225 11.608956 10.477307 43 H 11.013715 12.184143 12.307322 11.285685 10.016078 44 H 7.009782 8.170602 8.489915 7.733023 6.498108 45 H 5.365318 6.456598 6.741976 6.029515 4.847055 46 H 6.425037 7.410679 7.279916 6.124879 4.893513 47 H 6.780332 7.933995 8.075668 7.110557 5.798315 48 H 7.825466 8.926273 8.915588 7.805021 6.523231 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532159 5.461991 6.242849 7.012799 7.067947 33 H 3.045929 3.541871 3.909883 3.885656 3.429398 34 H 3.199681 3.616850 5.002721 5.884061 5.638904 35 H 2.743143 4.022333 4.969868 5.021928 4.066188 36 H 7.287320 8.326282 9.605118 10.008580 9.167333 37 H 8.326577 9.165890 10.529905 11.147969 10.475196 38 H 10.060296 10.675434 12.061551 12.863386 12.365150 39 H 8.191164 8.269044 9.570631 10.685217 10.631354 40 H 5.930266 6.197227 7.547954 8.539892 8.353106 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380722 2.166416 1.083590 44 H 2.746984 3.991180 4.918367 4.970058 4.035701 45 H 3.457269 4.471155 5.688348 6.113936 5.417756 46 H 3.347300 3.693913 4.799854 5.516140 5.289573 47 H 4.007519 4.730846 5.656451 5.989891 5.435211 48 H 2.667809 3.178178 3.938531 4.280692 3.910534 31 32 33 34 35 31 C 0.000000 32 H 6.374531 0.000000 33 H 2.971435 4.165303 0.000000 34 H 4.434303 4.969840 4.927927 0.000000 35 H 2.796882 7.125156 4.719163 3.514309 0.000000 36 H 7.806047 8.863881 8.517247 5.284335 5.202043 37 H 9.093697 8.522208 9.255377 5.683247 6.805665 38 H 11.009805 9.281852 10.905703 7.064973 8.938912 39 H 9.467070 7.470103 9.522483 5.036796 8.088378 40 H 7.143104 6.523019 7.582716 2.782158 5.628262 41 H 3.371854 5.124202 4.131621 3.185920 4.516425 42 H 3.388285 7.770948 4.647671 6.937098 6.028658 43 H 2.134573 7.861034 3.941255 6.556686 4.534349 44 H 2.800193 5.165191 2.693349 3.631606 2.579422 45 H 4.099314 4.605140 3.798210 2.526674 3.094751 46 H 4.288237 7.320807 6.178279 2.622833 3.062951 47 H 4.441884 8.546471 6.759170 3.892470 2.514694 48 H 3.111378 7.776519 5.647443 3.724586 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304510 0.000000 38 H 4.709031 2.464097 0.000000 39 H 6.294599 4.960210 4.302439 0.000000 40 H 4.753918 4.298273 4.959765 2.479108 0.000000 41 H 8.256803 8.866025 10.171207 7.448406 5.535058 42 H 11.070794 12.231052 13.937407 11.670332 9.564944 43 H 9.656346 11.097718 13.092212 11.580628 9.260397 44 H 5.955209 7.009337 8.973223 8.261411 6.070416 45 H 4.829198 5.475264 7.278048 6.601195 4.538603 46 H 5.804310 6.860699 8.437860 6.352988 4.008944 47 H 5.388545 6.968618 8.867226 7.527309 5.132921 48 H 6.710731 8.105313 9.917959 8.070463 5.680414 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967392 4.507337 0.000000 45 H 4.552385 7.169371 6.067000 1.778024 0.000000 46 H 3.522399 6.479091 6.126371 4.755356 4.377982 47 H 4.895802 6.910312 6.019849 4.914842 4.848756 48 H 3.518341 5.183183 4.621499 4.442043 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722455 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867408011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000052 0.000007 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2771 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000100 -0.000002890 -0.000001186 2 9 -0.000000941 -0.000001371 -0.000000305 3 9 0.000001006 0.000002803 0.000000881 4 8 0.000000360 0.000000860 0.000000218 5 7 -0.000001916 0.000000738 0.000000905 6 7 -0.000002045 0.000001392 0.000001250 7 7 -0.000002949 0.000002203 0.000001581 8 7 0.000000702 -0.000000962 -0.000000568 9 7 0.000001412 0.000001202 0.000000253 10 6 -0.000002683 0.000002100 0.000001591 11 6 -0.000002346 0.000001236 0.000000984 12 6 -0.000001455 -0.000000111 0.000000341 13 6 0.000000034 -0.000000191 -0.000000060 14 6 0.000000385 -0.000001163 -0.000000615 15 6 0.000001814 -0.000000842 -0.000000899 16 6 0.000000300 -0.000001313 -0.000000912 17 6 0.000000281 -0.000002550 -0.000001131 18 6 0.000000393 -0.000001563 -0.000000419 19 6 0.000001004 0.000000863 -0.000000072 20 6 0.000000602 -0.000000862 -0.000000628 21 6 0.000000176 -0.000001344 -0.000000632 22 6 0.000000264 -0.000000856 -0.000000358 23 6 0.000001069 0.000000196 -0.000000177 24 6 0.000001485 0.000000751 -0.000000110 25 6 0.000001135 0.000000223 -0.000000258 26 6 -0.000000073 0.000000437 0.000000113 27 6 0.000000339 0.000001474 0.000000572 28 6 0.000000691 0.000001743 0.000000512 29 6 -0.000000044 0.000001144 0.000000451 30 6 -0.000000550 0.000000093 0.000000258 31 6 -0.000000396 -0.000000316 0.000000033 32 1 -0.000002790 0.000002897 0.000001951 33 1 -0.000002573 0.000000773 0.000001051 34 1 0.000000491 0.000000554 0.000000100 35 1 0.000000165 -0.000001763 -0.000000729 36 1 0.000000026 -0.000003231 -0.000001351 37 1 -0.000000242 -0.000002269 -0.000000840 38 1 0.000000051 -0.000001258 -0.000000519 39 1 0.000001834 0.000001594 0.000000135 40 1 0.000001546 0.000000592 -0.000000174 41 1 0.000000852 0.000001963 0.000000568 42 1 0.000000112 0.000001452 0.000000515 43 1 -0.000000802 -0.000000485 0.000000013 44 1 -0.000001781 -0.000000929 0.000000206 45 1 -0.000001462 -0.000000566 0.000000155 46 1 0.000002244 -0.000000237 -0.000000682 47 1 0.000002273 -0.000001595 -0.000001272 48 1 0.000001903 -0.000000615 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003231 RMS 0.000001229 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 0.000000056 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 21 110 DE= 1.14D-11 DEPred=-2.36D-11 R=-4.82D-01 Trust test=-4.82D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00145 0.00266 0.00321 0.00377 0.00562 Eigenvalues --- 0.00728 0.00978 0.01125 0.01481 0.01637 Eigenvalues --- 0.01779 0.01809 0.01923 0.02069 0.02102 Eigenvalues --- 0.02148 0.02152 0.02170 0.02198 0.02200 Eigenvalues --- 0.02210 0.02212 0.02223 0.02233 0.02247 Eigenvalues --- 0.02258 0.02268 0.02290 0.02322 0.02396 Eigenvalues --- 0.02501 0.02717 0.02866 0.03683 0.04530 Eigenvalues --- 0.04873 0.05023 0.05139 0.05459 0.05569 Eigenvalues --- 0.05665 0.05959 0.06677 0.06989 0.07603 Eigenvalues --- 0.07767 0.08373 0.08644 0.09419 0.12655 Eigenvalues --- 0.14532 0.15360 0.15598 0.15877 0.15976 Eigenvalues --- 0.15982 0.15986 0.15989 0.15999 0.16002 Eigenvalues --- 0.16010 0.16033 0.16204 0.17799 0.18110 Eigenvalues --- 0.19223 0.19881 0.20885 0.21943 0.22020 Eigenvalues --- 0.22574 0.22879 0.23152 0.23319 0.23887 Eigenvalues --- 0.24087 0.24638 0.24776 0.24865 0.24928 Eigenvalues --- 0.25032 0.25126 0.25884 0.26732 0.26773 Eigenvalues --- 0.27700 0.29302 0.30182 0.30695 0.31081 Eigenvalues --- 0.33355 0.33736 0.34301 0.34502 0.34635 Eigenvalues --- 0.34643 0.34718 0.34981 0.35377 0.35489 Eigenvalues --- 0.35496 0.35541 0.35551 0.35579 0.35600 Eigenvalues --- 0.35752 0.36007 0.36191 0.36575 0.37681 Eigenvalues --- 0.38534 0.39154 0.39730 0.41902 0.42494 Eigenvalues --- 0.42626 0.43579 0.45757 0.45849 0.46186 Eigenvalues --- 0.46717 0.46877 0.47072 0.47220 0.47593 Eigenvalues --- 0.48094 0.49339 0.49991 0.51370 0.52643 Eigenvalues --- 0.52968 0.53618 0.54036 0.56063 0.59986 Eigenvalues --- 0.64598 0.67174 1.29506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.16006607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44654724D-03 Quartic linear search produced a step of -0.63516. Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 0.00000 -0.00000 0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 -0.00000 0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 -0.00000 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-0.00000 0.00000 3.13783 D100 0.00420 -0.00000 0.00000 -0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 0.00000 -0.00000 -3.11103 D102 0.02612 -0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 -0.00000 0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 -0.00000 0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.184944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962963 7.948316 6.665646 2 9 0 -2.010529 10.803487 2.889466 3 9 0 2.351589 9.527657 -0.056467 4 8 0 1.107007 8.410734 4.443505 5 7 0 1.133752 11.171695 5.057071 6 7 0 2.183343 10.902702 5.859228 7 7 0 2.699745 12.558018 4.411454 8 7 0 -0.483232 7.355955 6.490838 9 7 0 3.712838 4.223763 12.038458 10 6 0 3.095142 11.758153 5.437192 11 6 0 1.460165 12.154684 4.198913 12 6 0 -0.086820 10.393297 5.138229 13 6 0 -0.044895 9.172976 4.183262 14 6 0 -1.330327 8.308385 4.366552 15 6 0 -1.303928 7.079803 3.447389 16 6 0 -1.463452 7.861271 5.799182 17 6 0 -2.194615 7.256420 8.036312 18 6 0 -0.876040 7.013180 7.769885 19 6 0 2.938077 4.697199 11.319818 20 6 0 0.107405 6.424090 8.696801 21 6 0 -0.143041 6.371299 10.074293 22 6 0 0.779567 5.802837 10.938212 23 6 0 1.975700 5.284883 10.427236 24 6 0 2.242324 5.339639 9.054885 25 6 0 1.310064 5.907193 8.199052 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175940 9.352370 1.966554 28 6 0 1.266823 9.841266 0.672427 29 6 0 0.287972 10.639859 0.103565 30 6 0 -0.828559 10.957001 0.870744 31 6 0 -0.919291 10.467351 2.162872 32 1 0 4.076005 11.811323 5.887859 33 1 0 0.771396 12.538906 3.458882 34 1 0 0.972244 7.973964 5.304233 35 1 0 -2.195427 8.928847 4.119152 36 1 0 -2.751095 7.052142 8.938950 37 1 0 -1.057127 6.791693 10.479504 38 1 0 0.584317 5.765111 12.003826 39 1 0 3.171237 4.936896 8.667227 40 1 0 1.505668 5.947052 7.133787 41 1 0 1.965947 8.735302 2.374556 42 1 0 0.401516 11.001134 -0.911379 43 1 0 -1.627580 11.577900 0.483166 44 1 0 -0.935374 11.038200 4.904213 45 1 0 -0.170926 10.053448 6.171988 46 1 0 -0.416194 6.479058 3.655976 47 1 0 -2.191968 6.465897 3.611656 48 1 0 -1.283457 7.386414 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828941 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660085 4.226031 4.800651 0.000000 5 N 5.455342 3.836742 5.507654 2.828442 0.000000 6 N 5.988586 5.139833 6.075731 3.061483 1.348130 7 N 7.641793 5.251809 5.409862 4.442725 2.188846 8 N 2.555487 5.214211 7.457861 2.798747 4.385225 9 N 9.343753 12.639374 13.276728 9.055627 10.181612 10 C 7.261170 5.785340 5.975639 4.018122 2.082180 11 C 6.583492 3.947923 5.079780 3.768516 1.345083 12 C 4.072239 2.987615 5.803450 2.416283 1.449926 13 C 4.022082 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723424 3.830977 5.624216 2.928521 5.027618 16 C 1.734033 4.174013 7.184707 2.957538 4.272600 17 C 1.716917 6.253447 9.556127 5.014121 5.939974 18 C 2.539502 6.282674 8.831307 4.117091 5.356480 19 C 8.188611 11.525897 12.373244 8.026633 9.186767 20 C 3.984471 7.575613 9.554485 4.799633 6.069660 21 C 4.696575 8.646013 10.900370 6.117816 7.060206 22 C 6.071608 9.877927 11.714457 7.006394 7.971066 23 C 6.755281 10.156918 11.315938 6.806658 8.012621 24 C 6.293542 9.271073 10.028368 5.655562 7.157117 25 C 4.977577 7.949323 9.074476 4.518083 6.133360 26 C 5.240963 2.369173 3.620518 2.355908 2.961308 27 C 6.417426 3.620924 2.346378 2.650796 3.586505 28 C 7.575818 4.072120 1.344007 4.036458 4.583977 29 C 7.802172 3.615401 2.349706 4.947211 5.053258 30 C 6.869407 2.344325 3.607781 4.795260 4.628401 31 C 5.549514 1.353413 4.062899 3.679245 3.617661 32 H 8.066898 6.859445 6.597253 4.739738 3.123490 33 H 6.730698 3.327915 4.891044 4.257221 2.134192 34 H 4.164128 4.768044 5.749232 0.974567 3.211333 35 H 2.834640 2.249576 6.202396 3.358529 4.122316 36 H 2.452739 7.156626 10.634053 6.077808 6.865256 37 H 4.417635 8.637832 11.406644 6.613475 7.306651 38 H 6.770949 10.732662 12.756593 8.026891 8.819889 39 H 7.120631 9.728830 9.891904 5.845376 7.487142 40 H 4.918626 7.345943 8.076885 3.669643 5.634534 41 H 6.582321 4.511638 2.585811 2.263553 3.718123 42 H 8.834632 4.505935 2.589361 5.990215 6.015618 43 H 7.292475 2.556686 4.508712 5.761354 5.358224 44 H 4.094038 2.295704 6.139561 3.359636 2.079054 45 H 3.531394 3.836880 6.740415 2.705416 2.048341 46 H 4.207478 4.672273 5.544079 2.582967 5.136755 47 H 3.481215 4.401042 6.593437 3.918877 5.940890 48 H 4.619409 3.527800 4.881480 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482071 6.443340 0.000000 9 N 9.226618 11.342723 7.628481 0.000000 10 C 1.319579 1.359508 5.770119 10.036200 0.000000 11 C 2.201611 1.320761 5.661935 11.376842 2.088952 12 C 2.435769 3.602660 3.348453 10.005685 3.475211 13 C 3.281137 4.363901 2.969614 10.015956 4.256209 14 C 4.615673 5.856866 2.477354 10.048672 5.712437 15 C 5.708991 6.853441 3.164235 10.350429 6.722952 16 C 4.749002 6.427864 1.301753 8.885607 6.008120 17 C 6.099310 8.074732 2.308079 7.753205 7.416371 18 C 5.304604 7.403413 1.381215 6.859983 6.612603 19 C 8.300358 10.467797 6.487942 1.157946 9.191683 20 C 5.693795 7.918933 2.466475 5.385839 6.928481 21 C 6.611538 8.855770 3.731813 4.830907 7.810680 22 C 7.333163 9.587394 4.877086 3.508290 8.431423 23 C 7.243597 9.466381 5.082412 2.596086 8.249661 24 C 6.415869 8.595097 4.250708 3.508462 7.417029 25 C 5.585025 7.778855 2.869289 4.832008 6.711788 26 C 3.966890 4.255788 4.433910 11.371271 4.564695 27 C 4.309444 4.309953 5.216097 11.583683 4.638583 28 C 5.373040 4.838835 6.564553 12.912242 5.451622 29 C 6.065408 5.296592 7.223298 13.976325 6.130119 30 C 5.827476 5.248696 6.683729 13.808643 6.073691 31 C 4.845505 4.745991 5.348104 12.568461 5.338821 32 H 2.099663 2.152073 6.403165 9.774090 1.080750 33 H 3.229925 2.150880 6.134316 12.304585 3.150092 34 H 3.217497 4.979444 1.976961 8.180748 4.341020 35 H 5.108580 6.100740 3.321219 10.943529 6.142663 36 H 6.975684 8.973547 3.350934 7.706433 8.281747 37 H 6.981976 9.175284 4.069055 5.637125 8.205606 38 H 8.167485 10.404938 5.836393 3.487778 9.238045 39 H 6.667207 8.741591 4.893226 3.488135 7.547746 40 H 5.161610 7.248572 2.520737 5.647754 6.258894 41 H 4.109480 4.393241 4.984461 10.807248 4.448870 42 H 7.001837 6.003190 8.298368 14.986524 6.937798 43 H 6.624279 5.926029 7.431451 14.701298 6.846821 44 H 3.264476 3.970736 4.034940 10.905956 4.128856 45 H 2.522228 4.196797 2.734166 9.136976 3.756747 46 H 5.583954 6.872669 2.968145 9.612558 6.585671 47 H 6.624210 7.853818 3.464343 10.531139 7.700265 48 H 6.029486 6.830849 4.169255 11.308422 6.893007 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518744 1.506673 2.483359 17 C 7.216373 4.762529 4.810455 3.914174 4.677898 18 C 6.681674 4.355878 4.268418 3.669688 4.344134 19 C 10.416602 8.933509 8.936506 8.922323 9.254542 20 C 7.409498 5.334394 5.286928 4.936466 5.475230 21 C 8.398684 6.367445 6.524053 6.143310 6.765019 22 C 9.285867 7.447332 7.593874 7.342761 7.879341 23 C 9.287193 7.636981 7.628059 7.536794 7.918078 24 C 8.404587 6.804746 6.607462 6.599830 6.859160 25 C 7.419891 5.607589 5.350497 5.236931 5.548537 26 C 3.205171 2.506618 1.523976 2.531176 3.006355 27 C 3.594047 3.568980 2.537009 3.623710 3.675212 28 C 4.222012 4.698986 3.806990 4.768802 4.683466 29 C 4.521129 5.054612 4.348157 5.121301 5.137052 30 C 4.213005 4.367993 3.843130 4.414478 4.679502 31 C 3.557298 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181539 6.619168 7.568808 33 H 1.081515 2.856638 3.538439 4.810241 5.840284 34 H 4.351807 2.646195 1.931005 2.508570 3.070563 35 H 4.876037 2.762128 2.165293 1.092967 2.159861 36 H 8.138710 5.719017 5.868392 4.950106 5.679111 37 H 8.633902 6.514773 6.807186 6.304218 7.042340 38 H 10.124743 8.307043 8.553986 8.274180 8.860389 39 H 8.659681 7.269187 6.956567 7.080031 7.201796 40 H 6.866605 5.127121 4.638581 4.612630 4.771424 41 H 3.908486 3.821084 2.739792 3.875014 3.818865 42 H 5.344764 6.099647 5.431097 6.173065 6.106082 43 H 4.865555 5.044485 4.688204 5.085152 5.396688 44 H 2.735432 1.091195 2.189015 2.810152 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002353 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155741 3.758945 2.487256 3.722055 1.400473 26 C 3.861004 6.236260 5.758571 10.318904 6.777137 27 C 4.886595 7.252284 6.584914 10.595249 7.417063 28 C 6.136644 8.537551 7.934976 11.942422 8.798404 29 C 6.574808 8.974373 8.560385 12.966981 9.573349 30 C 5.854583 8.179595 7.946957 12.749738 9.092331 31 C 4.506720 6.814237 6.585725 11.490153 7.752051 32 H 6.804143 8.042616 7.147514 9.022850 7.256874 33 H 5.687867 7.593073 7.199475 11.312877 8.078840 34 H 2.488029 4.243598 3.227801 7.126636 3.828782 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734782 2.724680 4.588539 2.160855 38 H 6.861840 5.068297 4.649363 2.673665 3.405600 39 H 6.185305 5.879678 4.636446 2.673585 3.405832 40 H 3.776384 4.027541 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336574 9.862506 6.983313 42 H 7.639927 10.041113 9.638479 13.991995 10.646734 43 H 6.488474 8.720478 8.631208 13.624327 9.850671 44 H 3.342562 5.069280 4.941294 9.816919 6.063095 45 H 2.572012 3.923568 3.506236 8.053289 4.429942 46 H 2.756918 4.791077 4.173847 8.553399 5.068244 47 H 2.695009 4.494721 4.395686 9.426634 5.581000 48 H 3.437686 5.711743 5.399021 10.228903 6.520751 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038037 9.086328 9.047948 7.954700 6.739813 27 C 8.738531 9.656446 9.421635 8.214842 7.122588 28 C 10.120447 11.042312 10.789783 9.564614 8.492872 29 C 10.854574 11.875522 11.751696 10.584798 9.432905 30 C 10.305528 11.423895 11.461384 10.390632 9.153052 31 C 8.942639 10.082182 10.175395 9.153638 7.886731 32 H 8.057322 8.513194 8.222630 7.434725 6.917426 33 H 9.090612 10.065538 10.130605 9.236251 8.169393 34 H 5.154208 6.040913 5.872242 4.756065 3.572903 35 H 6.798312 8.069826 8.394563 7.545694 6.169639 36 H 2.924807 4.245395 5.261253 5.280183 4.283850 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326000 9.129241 8.760773 7.498914 6.507928 42 H 11.933855 12.945192 12.795224 11.608941 10.477292 43 H 11.013730 12.184157 12.307323 11.285673 10.016065 44 H 7.009813 8.170629 8.489922 7.733010 6.498091 45 H 5.365350 6.456626 6.741984 6.029500 4.847035 46 H 6.425031 7.410674 7.279916 6.124885 4.893520 47 H 6.780319 7.933983 8.075666 7.110565 5.798326 48 H 7.825463 8.926270 8.915588 7.805024 6.523235 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462002 6.242864 7.012815 7.067960 33 H 3.045918 3.541852 3.909865 3.885645 3.429394 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287321 8.326282 9.605117 10.008580 9.167335 37 H 8.326603 9.165914 10.529928 11.147994 10.475223 38 H 10.060316 10.675452 12.061569 12.863406 12.365171 39 H 8.191141 8.269017 9.570604 10.685192 10.631331 40 H 5.930235 6.197194 7.547922 8.539862 8.353078 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918367 4.970058 4.035701 45 H 3.457269 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693909 4.799849 5.516134 5.289568 47 H 4.007518 4.730844 5.656449 5.989888 5.435209 48 H 2.667808 3.178177 3.938529 4.280688 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434302 4.969836 4.927916 0.000000 35 H 2.796882 7.125156 4.719165 3.514308 0.000000 36 H 7.806049 8.863874 8.517257 5.284333 5.202042 37 H 9.093725 8.522261 9.255436 5.683268 6.805676 38 H 11.009827 9.281898 10.905749 7.064988 8.938920 39 H 9.467048 7.470023 9.522430 5.036773 8.088371 40 H 7.143076 6.522933 7.582653 2.782118 5.628253 41 H 3.371854 5.124212 4.131600 3.185920 4.516426 42 H 3.388285 7.770966 4.647660 6.937098 6.028659 43 H 2.134573 7.861048 3.941257 6.556686 4.534349 44 H 2.800193 5.165191 2.693355 3.631607 2.579423 45 H 4.099314 4.605137 3.798213 2.526676 3.094747 46 H 4.288234 7.320807 6.178267 2.622835 3.062951 47 H 4.441882 8.546471 6.759164 3.892470 2.514694 48 H 3.111374 7.776523 5.647433 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304488 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294610 4.960210 4.302439 0.000000 40 H 4.753932 4.298273 4.959765 2.479108 0.000000 41 H 8.256802 8.866046 10.171223 7.448378 5.535023 42 H 11.070794 12.231077 13.937427 11.670306 9.564915 43 H 9.656348 11.097746 13.092235 11.580606 9.260370 44 H 5.955217 7.009388 8.973262 8.261383 6.070377 45 H 4.829201 5.475317 7.278088 6.601165 4.538559 46 H 5.804310 6.860690 8.437852 6.352997 4.008960 47 H 5.388541 6.968597 8.867208 7.527325 5.132945 48 H 6.710729 8.105309 9.917954 8.070468 5.680421 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967392 4.507337 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522396 6.479086 6.126366 4.755358 4.377983 47 H 4.895801 6.910309 6.019846 4.914844 4.848755 48 H 3.518342 5.183179 4.621494 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868197021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000003 0.000011 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000032 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1220 611. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000119 -0.000002897 -0.000001210 2 9 -0.000000967 -0.000001318 -0.000000289 3 9 0.000001022 0.000002811 0.000000852 4 8 0.000000434 0.000000826 0.000000243 5 7 -0.000001973 0.000000753 0.000000813 6 7 -0.000001998 0.000001379 0.000001134 7 7 -0.000002911 0.000002118 0.000001663 8 7 0.000000634 -0.000000867 -0.000000518 9 7 0.000001292 0.000001266 0.000000168 10 6 -0.000002585 0.000002218 0.000001614 11 6 -0.000002498 0.000001185 0.000001147 12 6 -0.000001418 -0.000000305 0.000000270 13 6 -0.000000115 -0.000000008 -0.000000031 14 6 0.000000540 -0.000001086 -0.000000578 15 6 0.000001796 -0.000000859 -0.000000837 16 6 0.000000311 -0.000001489 -0.000000794 17 6 0.000000187 -0.000002595 -0.000001136 18 6 0.000000433 -0.000001509 -0.000000601 19 6 0.000001189 0.000000783 0.000000051 20 6 0.000000628 -0.000000882 -0.000000557 21 6 0.000000232 -0.000001383 -0.000000649 22 6 0.000000339 -0.000000834 -0.000000449 23 6 0.000000947 0.000000237 -0.000000196 24 6 0.000001378 0.000000761 -0.000000103 25 6 0.000001174 0.000000183 -0.000000234 26 6 -0.000000023 0.000000403 0.000000122 27 6 0.000000429 0.000001437 0.000000513 28 6 0.000000525 0.000001765 0.000000629 29 6 0.000000048 0.000001158 0.000000399 30 6 -0.000000485 0.000000073 0.000000201 31 6 -0.000000446 -0.000000315 0.000000048 32 1 -0.000002768 0.000002902 0.000001940 33 1 -0.000002544 0.000000784 0.000001026 34 1 0.000000499 0.000000552 0.000000085 35 1 0.000000122 -0.000001747 -0.000000730 36 1 0.000000044 -0.000003233 -0.000001332 37 1 -0.000000254 -0.000002219 -0.000000829 38 1 0.000000070 -0.000001241 -0.000000518 39 1 0.000001833 0.000001576 0.000000146 40 1 0.000001526 0.000000578 -0.000000183 41 1 0.000000837 0.000001981 0.000000569 42 1 0.000000101 0.000001446 0.000000551 43 1 -0.000000819 -0.000000480 0.000000019 44 1 -0.000001828 -0.000000896 0.000000132 45 1 -0.000001453 -0.000000546 0.000000181 46 1 0.000002228 -0.000000211 -0.000000695 47 1 0.000002254 -0.000001620 -0.000001278 48 1 0.000001913 -0.000000636 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003233 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000018 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 21 111 DE= -1.91D-11 DEPred=-2.18D-11 R= 8.74D-01 Trust test= 8.74D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00157 0.00267 0.00314 0.00366 0.00553 Eigenvalues --- 0.00728 0.00979 0.01101 0.01465 0.01634 Eigenvalues --- 0.01774 0.01808 0.01924 0.02071 0.02102 Eigenvalues --- 0.02148 0.02153 0.02170 0.02197 0.02200 Eigenvalues --- 0.02209 0.02211 0.02225 0.02233 0.02247 Eigenvalues --- 0.02258 0.02269 0.02292 0.02327 0.02396 Eigenvalues --- 0.02502 0.02726 0.02867 0.03675 0.04541 Eigenvalues --- 0.04863 0.05016 0.05153 0.05456 0.05559 Eigenvalues --- 0.05665 0.05965 0.06677 0.06969 0.07511 Eigenvalues --- 0.07763 0.08379 0.08649 0.09423 0.12674 Eigenvalues --- 0.14426 0.15399 0.15581 0.15853 0.15974 Eigenvalues --- 0.15985 0.15987 0.15993 0.15999 0.16002 Eigenvalues --- 0.16011 0.16037 0.16196 0.17801 0.18049 Eigenvalues --- 0.19216 0.19911 0.20975 0.21958 0.22019 Eigenvalues --- 0.22538 0.22870 0.23150 0.23321 0.23851 Eigenvalues --- 0.24104 0.24638 0.24790 0.24860 0.24935 Eigenvalues --- 0.25028 0.25123 0.25883 0.26734 0.26784 Eigenvalues --- 0.27783 0.29313 0.30239 0.30667 0.31093 Eigenvalues --- 0.33310 0.33589 0.34290 0.34522 0.34635 Eigenvalues --- 0.34642 0.34712 0.34982 0.35375 0.35489 Eigenvalues --- 0.35496 0.35540 0.35550 0.35568 0.35594 Eigenvalues --- 0.35754 0.36004 0.36169 0.36556 0.37622 Eigenvalues --- 0.38585 0.39162 0.39797 0.41917 0.42526 Eigenvalues --- 0.42683 0.43588 0.45765 0.45849 0.46180 Eigenvalues --- 0.46641 0.46926 0.47086 0.47262 0.47558 Eigenvalues --- 0.48093 0.49345 0.49987 0.51100 0.52630 Eigenvalues --- 0.52998 0.53616 0.54063 0.56058 0.59985 Eigenvalues --- 0.64534 0.67156 1.29517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.47143808D-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= 1.56775370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 -0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 -0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23919 0.00000 0.00000 -0.00000 -0.00000 1.23919 D6 -0.88044 -0.00000 0.00000 -0.00000 -0.00000 -0.88045 D7 -2.97872 0.00000 0.00000 -0.00000 -0.00000 -2.97873 D8 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 0.00000 0.00000 -0.00736 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-0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.849307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962967 7.948308 6.665644 2 9 0 -2.010525 10.803493 2.889469 3 9 0 2.351584 9.527650 -0.056471 4 8 0 1.107005 8.410729 4.443503 5 7 0 1.133759 11.171691 5.057070 6 7 0 2.183350 10.902695 5.859225 7 7 0 2.699751 12.558014 4.411454 8 7 0 -0.483233 7.355958 6.490839 9 7 0 3.712842 4.223775 12.038461 10 6 0 3.095149 11.758146 5.437189 11 6 0 1.460171 12.154682 4.198914 12 6 0 -0.086815 10.393295 5.138229 13 6 0 -0.044895 9.172974 4.183261 14 6 0 -1.330330 8.308388 4.366553 15 6 0 -1.303936 7.079806 3.447389 16 6 0 -1.463454 7.861271 5.799183 17 6 0 -2.194619 7.256411 8.036309 18 6 0 -0.876043 7.013178 7.769885 19 6 0 2.938080 4.697209 11.319821 20 6 0 0.107404 6.424091 8.696801 21 6 0 -0.143049 6.371285 10.074291 22 6 0 0.779559 5.802826 10.938210 23 6 0 1.975701 5.284890 10.427237 24 6 0 2.242333 5.339661 9.054888 25 6 0 1.310072 5.907212 8.199055 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175937 9.352366 1.966552 28 6 0 1.266820 9.841262 0.672425 29 6 0 0.287971 10.639859 0.103565 30 6 0 -0.828558 10.957004 0.870746 31 6 0 -0.919289 10.467354 2.162873 32 1 0 4.076014 11.811314 5.887855 33 1 0 0.771401 12.538907 3.458885 34 1 0 0.972243 7.973961 5.304232 35 1 0 -2.195427 8.928853 4.119155 36 1 0 -2.751100 7.052129 8.938946 37 1 0 -1.057143 6.791664 10.479500 38 1 0 0.584304 5.765087 12.003823 39 1 0 3.171253 4.936932 8.667233 40 1 0 1.505682 5.947082 7.133792 41 1 0 1.965942 8.735295 2.374553 42 1 0 0.401515 11.001134 -0.911379 43 1 0 -1.627577 11.577906 0.483169 44 1 0 -0.935367 11.038201 4.904215 45 1 0 -0.170921 10.053446 6.171988 46 1 0 -0.416204 6.479058 3.655973 47 1 0 -2.191977 6.465903 3.611656 48 1 0 -1.283466 7.386418 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828947 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660088 4.226031 4.800651 0.000000 5 N 5.455352 3.836741 5.507655 2.828443 0.000000 6 N 5.988597 5.139833 6.075731 3.061484 1.348130 7 N 7.641802 5.251808 5.409869 4.442729 2.188846 8 N 2.555487 5.214210 7.457861 2.798747 4.385222 9 N 9.343754 12.639370 13.276727 9.055625 10.181602 10 C 7.261181 5.785339 5.975642 4.018125 2.082180 11 C 6.583501 3.947922 5.079785 3.768519 1.345083 12 C 4.072249 2.987615 5.803451 2.416283 1.449926 13 C 4.022086 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882706 2.440696 3.840188 15 C 3.723418 3.830977 5.624215 2.928521 5.027618 16 C 1.734033 4.174014 7.184707 2.957538 4.272601 17 C 1.716917 6.253451 9.556128 5.014123 5.939982 18 C 2.539502 6.282675 8.831307 4.117092 5.356482 19 C 8.188612 11.525894 12.373243 8.026631 9.186759 20 C 3.984471 7.575612 9.554485 4.799633 6.069658 21 C 4.696574 8.646017 10.900374 6.117821 7.060215 22 C 6.071608 9.877929 11.714461 7.006397 7.971072 23 C 6.755281 10.156916 11.315937 6.806657 8.012614 24 C 6.293542 9.271066 10.028362 5.655555 7.157099 25 C 4.977578 7.949317 9.074471 4.518075 6.133343 26 C 5.240966 2.369173 3.620518 2.355908 2.961307 27 C 6.417428 3.620924 2.346378 2.650796 3.586506 28 C 7.575820 4.072120 1.344007 4.036458 4.583978 29 C 7.802174 3.615401 2.349706 4.947211 5.053257 30 C 6.869411 2.344324 3.607781 4.795260 4.628400 31 C 5.549518 1.353413 4.062899 3.679246 3.617661 32 H 8.066909 6.859444 6.597256 4.739741 3.123490 33 H 6.730706 3.327914 4.891050 4.257224 2.134192 34 H 4.164130 4.768044 5.749232 0.974567 3.211331 35 H 2.834641 2.249577 6.202396 3.358529 4.122316 36 H 2.452739 7.156630 10.634054 6.077810 6.865266 37 H 4.417634 8.637840 11.406653 6.613484 7.306671 38 H 6.770948 10.732666 12.756600 8.026897 8.819900 39 H 7.120632 9.728820 9.891894 5.845364 7.487114 40 H 4.918627 7.345932 8.076874 3.669626 5.634504 41 H 6.582322 4.511638 2.585811 2.263553 3.718125 42 H 8.834634 4.505934 2.589361 5.990215 6.015617 43 H 7.292478 2.556686 4.508712 5.761354 5.358223 44 H 4.094048 2.295704 6.139562 3.359636 2.079054 45 H 3.531405 3.836880 6.740415 2.705416 2.048342 46 H 4.207472 4.672273 5.544078 2.582968 5.136756 47 H 3.481205 4.401042 6.593436 3.918878 5.940890 48 H 4.619404 3.527800 4.881479 3.307974 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482069 6.443339 0.000000 9 N 9.226607 11.342713 7.628482 0.000000 10 C 1.319579 1.359508 5.770117 10.036189 0.000000 11 C 2.201611 1.320761 5.661933 11.376832 2.088952 12 C 2.435770 3.602661 3.348450 10.005677 3.475211 13 C 3.281138 4.363903 2.969613 10.015953 4.256210 14 C 4.615674 5.856867 2.477354 10.048672 5.712439 15 C 5.708993 6.853444 3.164238 10.350435 6.722955 16 C 4.749005 6.427866 1.301753 8.885607 6.008123 17 C 6.099320 8.074740 2.308079 7.753205 7.416380 18 C 5.304606 7.403416 1.381215 6.859983 6.612606 19 C 8.300348 10.467788 6.487942 1.157946 9.191673 20 C 5.693794 7.918932 2.466475 5.385839 6.928480 21 C 6.611550 8.855781 3.731814 4.830907 7.810692 22 C 7.333171 9.587401 4.877087 3.508290 8.431431 23 C 7.243590 9.466374 5.082412 2.596086 8.249654 24 C 6.415847 8.595077 4.250708 3.508462 7.417007 25 C 5.585004 7.778836 2.869287 4.832008 6.711768 26 C 3.966889 4.255791 4.433909 11.371269 4.564696 27 C 4.309444 4.309958 5.216097 11.583682 4.638586 28 C 5.373040 4.838840 6.564553 12.912240 5.451624 29 C 6.065407 5.296594 7.223297 13.976323 6.130119 30 C 5.827475 5.248696 6.683729 13.808640 6.073690 31 C 4.845504 4.745991 5.348104 12.568458 5.338821 32 H 2.099663 2.152073 6.403165 9.774078 1.080750 33 H 3.229925 2.150880 6.134314 12.304577 3.150092 34 H 3.217495 4.979445 1.976961 8.180747 4.341021 35 H 5.108580 6.100740 3.321218 10.943528 6.142664 36 H 6.975696 8.973557 3.350934 7.706434 8.281759 37 H 6.982000 9.175306 4.069056 5.637124 8.205631 38 H 8.167500 10.404953 5.836394 3.487778 9.238062 39 H 6.667173 8.741560 4.893225 3.488135 7.547711 40 H 5.161575 7.248541 2.520735 5.647754 6.258860 41 H 4.109480 4.393247 4.984460 10.807247 4.448874 42 H 7.001836 6.003192 8.298368 14.986522 6.937799 43 H 6.624277 5.926028 7.431451 14.701295 6.846820 44 H 3.264476 3.970735 4.034936 10.905948 4.128856 45 H 2.522229 4.196797 2.734162 9.136967 3.756747 46 H 5.583956 6.872673 2.968150 9.612566 6.585674 47 H 6.624211 7.853821 3.464347 10.531148 7.700267 48 H 6.029487 6.830852 4.169258 11.308427 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827473 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956880 2.518745 1.506673 2.483358 17 C 7.216381 4.762536 4.810458 3.914174 4.677894 18 C 6.681676 4.355879 4.268418 3.669688 4.344134 19 C 10.416594 8.933502 8.936503 8.922324 9.254548 20 C 7.409497 5.334392 5.286927 4.936466 5.475232 21 C 8.398693 6.367451 6.524057 6.143311 6.765019 22 C 9.285872 7.447335 7.593877 7.342762 7.879342 23 C 9.287186 7.636975 7.628056 7.536795 7.918083 24 C 8.404569 6.804732 6.607454 6.599829 6.859168 25 C 7.419874 5.607574 5.350489 5.236930 5.548544 26 C 3.205173 2.506618 1.523976 2.531176 3.006355 27 C 3.594052 3.568980 2.537009 3.623710 3.675211 28 C 4.222016 4.698986 3.806990 4.768802 4.683465 29 C 4.521131 5.054612 4.348157 5.121301 5.137052 30 C 4.213005 4.367993 3.843130 4.414478 4.679502 31 C 3.557298 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181541 6.619169 7.568811 33 H 1.081515 2.856638 3.538441 4.810242 5.840286 34 H 4.351807 2.646193 1.931004 2.508570 3.070566 35 H 4.876037 2.762128 2.165293 1.092967 2.159861 36 H 8.138719 5.719025 5.868395 4.950106 5.679106 37 H 8.633921 6.514788 6.807195 6.304221 7.042338 38 H 10.124755 8.307050 8.553991 8.274182 8.860389 39 H 8.659653 7.269166 6.956556 7.080029 7.201806 40 H 6.866577 5.127098 4.638567 4.612628 4.771434 41 H 3.908492 3.821084 2.739791 3.875013 3.818865 42 H 5.344766 6.099647 5.431097 6.173065 6.106082 43 H 4.865554 5.044485 4.688204 5.085152 5.396688 44 H 2.735431 1.091195 2.189015 2.810152 4.234037 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002356 4.198432 2.770034 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861005 6.236262 5.758572 10.318902 6.777136 27 C 4.886595 7.252285 6.584914 10.595247 7.417062 28 C 6.136644 8.537552 7.934976 11.942421 8.798404 29 C 6.574808 8.974375 8.560386 12.966979 9.573349 30 C 5.854584 8.179598 7.946958 12.749736 9.092330 31 C 4.506720 6.814240 6.585725 11.490150 7.752050 32 H 6.804146 8.042626 7.147518 9.022840 7.256874 33 H 5.687868 7.593079 7.199477 11.312870 8.078838 34 H 2.488030 4.243600 3.227802 7.126635 3.828781 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405600 39 H 6.185304 5.879680 4.636446 2.673585 3.405832 40 H 3.776383 4.027544 2.685849 4.597476 2.150748 41 H 4.924710 7.180032 6.336574 9.862505 6.983312 42 H 7.639927 10.041115 9.638479 13.991993 10.646734 43 H 6.488475 8.720480 8.631209 13.624325 9.850671 44 H 3.342562 5.069286 4.941294 9.816912 6.063092 45 H 2.572014 3.923576 3.506237 8.053281 4.429939 46 H 2.756918 4.791073 4.173848 8.553407 5.068247 47 H 2.695009 4.494715 4.395686 9.426641 5.581003 48 H 3.437686 5.711740 5.399021 10.228908 6.520753 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038042 9.086331 9.047947 7.954693 6.739806 27 C 8.738535 9.656449 9.421634 8.214835 7.122582 28 C 10.120452 11.042315 10.789782 9.564608 8.492866 29 C 10.854578 11.875525 11.751695 10.584792 9.432899 30 C 10.305532 11.423898 11.461382 10.390626 9.153046 31 C 8.942642 10.082185 10.175392 9.153631 7.886725 32 H 8.057336 8.513204 8.222622 7.434702 6.917406 33 H 9.090620 10.065543 10.130599 9.236235 8.169379 34 H 5.154212 6.040916 5.872241 4.756058 3.572895 35 H 6.798312 8.069827 8.394563 7.545693 6.169637 36 H 2.924805 4.245394 5.261254 5.280186 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129245 8.760772 7.498907 6.507922 42 H 11.933859 12.945196 12.795223 11.608935 10.477286 43 H 11.013734 12.184159 12.307321 11.285667 10.016059 44 H 7.009818 8.170631 8.489916 7.732996 6.498077 45 H 5.365356 6.456629 6.741977 6.029484 4.847019 46 H 6.425032 7.410676 7.279922 6.124894 4.893529 47 H 6.780317 7.933984 8.075672 7.110577 5.798337 48 H 7.825464 8.926272 8.915592 7.805030 6.523241 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532168 5.462004 6.242866 7.012816 7.067959 33 H 3.045921 3.541857 3.909870 3.885648 3.429395 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022333 4.969869 5.021929 4.066189 36 H 7.287323 8.326283 9.605119 10.008582 9.167337 37 H 8.326611 9.165922 10.529937 11.148003 10.475231 38 H 10.060322 10.675458 12.061575 12.863411 12.365177 39 H 8.191130 8.269007 9.570594 10.685182 10.631320 40 H 5.930222 6.197182 7.547910 8.539852 8.353068 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918367 4.970058 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693908 4.799848 5.516134 5.289568 47 H 4.007518 4.730844 5.656448 5.989888 5.435209 48 H 2.667808 3.178177 3.938528 4.280688 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969837 4.927917 0.000000 35 H 2.796883 7.125157 4.719165 3.514308 0.000000 36 H 7.806052 8.863886 8.517265 5.284335 5.202043 37 H 9.093733 8.522288 9.255453 5.683277 6.805678 38 H 11.009832 9.281916 10.905760 7.064994 8.938921 39 H 9.467038 7.469985 9.522405 5.036762 8.088369 40 H 7.143065 6.522897 7.582629 2.782101 5.628250 41 H 3.371854 5.124216 4.131606 3.185921 4.516426 42 H 3.388285 7.770966 4.647663 6.937098 6.028659 43 H 2.134573 7.861047 3.941257 6.556686 4.534350 44 H 2.800193 5.165190 2.693354 3.631605 2.579423 45 H 4.099314 4.605137 3.798212 2.526673 3.094747 46 H 4.288233 7.320811 6.178270 2.622838 3.062951 47 H 4.441882 8.546474 6.759166 3.892473 2.514694 48 H 3.111374 7.776526 5.647436 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304482 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753936 4.298274 4.959765 2.479107 0.000000 41 H 8.256803 8.866054 10.171229 7.448367 5.535010 42 H 11.070796 12.231085 13.937433 11.670296 9.564905 43 H 9.656351 11.097754 13.092240 11.580596 9.260360 44 H 5.955225 7.009401 8.973269 8.261363 6.070356 45 H 4.829211 5.475333 7.278096 6.601143 4.538533 46 H 5.804305 6.860689 8.437853 6.353009 4.008973 47 H 5.388534 6.968590 8.867206 7.527340 5.132962 48 H 6.710725 8.105308 9.917955 8.070477 5.680430 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967392 4.507337 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479085 6.126366 4.755357 4.377984 47 H 4.895800 6.910309 6.019846 4.914843 4.848756 48 H 3.518342 5.183179 4.621494 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867056909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2274 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2263 859. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000043 -0.000002886 -0.000001200 2 9 -0.000001001 -0.000001325 -0.000000223 3 9 0.000000931 0.000002831 0.000000957 4 8 0.000000395 0.000000889 0.000000172 5 7 -0.000002096 0.000000679 0.000000846 6 7 -0.000001993 0.000001355 0.000001215 7 7 -0.000002938 0.000002071 0.000001610 8 7 0.000000647 -0.000000945 -0.000000496 9 7 0.000001313 0.000001245 0.000000183 10 6 -0.000002625 0.000002262 0.000001573 11 6 -0.000002309 0.000001277 0.000001108 12 6 -0.000001382 -0.000000207 0.000000269 13 6 0.000000002 -0.000000131 0.000000128 14 6 0.000000464 -0.000001138 -0.000000591 15 6 0.000001847 -0.000000884 -0.000000892 16 6 0.000000415 -0.000001434 -0.000000735 17 6 0.000000249 -0.000002585 -0.000001131 18 6 0.000000426 -0.000001465 -0.000000698 19 6 0.000001166 0.000000796 0.000000028 20 6 0.000000604 -0.000000885 -0.000000533 21 6 0.000000217 -0.000001350 -0.000000661 22 6 0.000000362 -0.000000828 -0.000000400 23 6 0.000000939 0.000000250 -0.000000187 24 6 0.000001409 0.000000716 -0.000000141 25 6 0.000001170 0.000000167 -0.000000237 26 6 -0.000000060 0.000000325 0.000000275 27 6 0.000000595 0.000001440 0.000000334 28 6 0.000000530 0.000001843 0.000000459 29 6 0.000000041 0.000001073 0.000000564 30 6 -0.000000382 0.000000062 0.000000055 31 6 -0.000000584 -0.000000188 -0.000000075 32 1 -0.000002795 0.000002885 0.000001941 33 1 -0.000002594 0.000000768 0.000001037 34 1 0.000000467 0.000000525 0.000000109 35 1 0.000000106 -0.000001711 -0.000000762 36 1 0.000000037 -0.000003219 -0.000001331 37 1 -0.000000241 -0.000002200 -0.000000833 38 1 0.000000079 -0.000001219 -0.000000513 39 1 0.000001814 0.000001554 0.000000150 40 1 0.000001510 0.000000561 -0.000000173 41 1 0.000000851 0.000001968 0.000000601 42 1 0.000000096 0.000001437 0.000000583 43 1 -0.000000803 -0.000000502 0.000000041 44 1 -0.000001848 -0.000000884 0.000000134 45 1 -0.000001463 -0.000000583 0.000000164 46 1 0.000002232 -0.000000210 -0.000000676 47 1 0.000002255 -0.000001599 -0.000001265 48 1 0.000001903 -0.000000601 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003219 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000036 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 21 112 DE= 5.41D-11 DEPred=-1.85D-12 R=-2.93D+01 Trust test=-2.93D+01 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00160 0.00265 0.00290 0.00328 0.00553 Eigenvalues --- 0.00726 0.00975 0.01074 0.01450 0.01635 Eigenvalues --- 0.01782 0.01810 0.01926 0.02071 0.02102 Eigenvalues --- 0.02148 0.02153 0.02170 0.02198 0.02201 Eigenvalues --- 0.02209 0.02211 0.02225 0.02233 0.02248 Eigenvalues --- 0.02258 0.02269 0.02290 0.02322 0.02398 Eigenvalues --- 0.02502 0.02742 0.02867 0.03664 0.04542 Eigenvalues --- 0.04896 0.05000 0.05145 0.05463 0.05567 Eigenvalues --- 0.05664 0.05964 0.06684 0.07032 0.07404 Eigenvalues --- 0.07750 0.08379 0.08661 0.09400 0.12662 Eigenvalues --- 0.14575 0.15433 0.15537 0.15882 0.15977 Eigenvalues --- 0.15985 0.15987 0.15997 0.15999 0.16003 Eigenvalues --- 0.16011 0.16050 0.16213 0.17790 0.18124 Eigenvalues --- 0.19168 0.19842 0.20923 0.22011 0.22021 Eigenvalues --- 0.22611 0.22864 0.23129 0.23308 0.23865 Eigenvalues --- 0.24124 0.24638 0.24778 0.24864 0.24955 Eigenvalues --- 0.25037 0.25151 0.25881 0.26759 0.26793 Eigenvalues --- 0.27689 0.29296 0.30216 0.30736 0.31044 Eigenvalues --- 0.33324 0.33627 0.34273 0.34519 0.34618 Eigenvalues --- 0.34641 0.34717 0.34981 0.35376 0.35489 Eigenvalues --- 0.35495 0.35533 0.35555 0.35584 0.35588 Eigenvalues --- 0.35753 0.36008 0.36149 0.36567 0.37381 Eigenvalues --- 0.38667 0.39154 0.39940 0.41923 0.42540 Eigenvalues --- 0.42738 0.43576 0.45792 0.45840 0.46179 Eigenvalues --- 0.46642 0.46849 0.47072 0.47287 0.47575 Eigenvalues --- 0.48089 0.49263 0.49931 0.50746 0.52626 Eigenvalues --- 0.52926 0.53609 0.54078 0.56063 0.59992 Eigenvalues --- 0.64683 0.67393 1.29672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.78228244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59745474D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -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 0.000260 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.653115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962945 7.948358 6.665661 2 9 0 -2.010535 10.803470 2.889453 3 9 0 2.351607 9.527666 -0.056456 4 8 0 1.107017 8.410753 4.443517 5 7 0 1.133732 11.171719 5.057066 6 7 0 2.183324 10.902743 5.859228 7 7 0 2.699714 12.558051 4.411440 8 7 0 -0.483227 7.355950 6.490839 9 7 0 3.712818 4.223694 12.038443 10 6 0 3.095115 11.758199 5.437186 11 6 0 1.460138 12.154705 4.198900 12 6 0 -0.086832 10.393309 5.138225 13 6 0 -0.044891 9.172983 4.183265 14 6 0 -1.330317 8.308382 4.366554 15 6 0 -1.303901 7.079793 3.447400 16 6 0 -1.463443 7.861278 5.799187 17 6 0 -2.194600 7.256458 8.036327 18 6 0 -0.876032 7.013191 7.769892 19 6 0 2.938062 4.697145 11.319807 20 6 0 0.107408 6.424087 8.696804 21 6 0 -0.143020 6.371326 10.074300 22 6 0 0.779581 5.802847 10.938215 23 6 0 1.975690 5.284847 10.427230 24 6 0 2.242297 5.339573 9.054874 25 6 0 1.310043 5.907144 8.199046 26 6 0 0.061698 9.664240 2.744582 27 6 0 1.175951 9.352378 1.966560 28 6 0 1.266834 9.841268 0.672432 29 6 0 0.287978 10.639848 0.103561 30 6 0 -0.828559 10.956983 0.870734 31 6 0 -0.919292 10.467339 2.162864 32 1 0 4.075977 11.811382 5.887855 33 1 0 0.771367 12.538914 3.458865 34 1 0 0.972252 7.973977 5.304242 35 1 0 -2.195420 8.928834 4.119145 36 1 0 -2.751078 7.052195 8.938970 37 1 0 -1.057088 6.791755 10.479517 38 1 0 0.584346 5.765143 12.003832 39 1 0 3.171192 4.936794 8.667210 40 1 0 1.505633 5.946980 7.133778 41 1 0 1.965962 8.735320 2.374569 42 1 0 0.401522 11.001118 -0.911384 43 1 0 -1.627585 11.577872 0.483150 44 1 0 -0.935392 11.038201 4.904205 45 1 0 -0.170936 10.053463 6.171986 46 1 0 -0.416163 6.479057 3.655997 47 1 0 -2.191935 6.465881 3.611666 48 1 0 -1.283425 7.386397 2.399221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828923 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660078 4.226031 4.800652 0.000000 5 N 5.455310 3.836739 5.507653 2.828443 0.000000 6 N 5.988557 5.139831 6.075728 3.061484 1.348130 7 N 7.641760 5.251804 5.409853 4.442723 2.188846 8 N 2.555487 5.214216 7.457862 2.798752 4.385244 9 N 9.343753 12.639392 13.276732 9.055637 10.181668 10 C 7.261139 5.785336 5.975633 4.018122 2.082180 11 C 6.583459 3.947918 5.079774 3.768515 1.345083 12 C 4.072208 2.987615 5.803450 2.416282 1.449926 13 C 4.022069 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882707 2.440697 3.840188 15 C 3.723444 3.830979 5.624218 2.928520 5.027617 16 C 1.734032 4.174010 7.184707 2.957538 4.272597 17 C 1.716917 6.253438 9.556125 5.014116 5.939955 18 C 2.539502 6.282674 8.831306 4.117091 5.356486 19 C 8.188611 11.525914 12.373247 8.026642 9.186819 20 C 3.984471 7.575619 9.554486 4.799637 6.069683 21 C 4.696576 8.646013 10.900361 6.117808 7.060207 22 C 6.071609 9.877932 11.714450 7.006389 7.971081 23 C 6.755280 10.156932 11.315940 6.806666 8.012666 24 C 6.293540 9.271093 10.028380 5.655583 7.157187 25 C 4.977575 7.949341 9.074489 4.518105 6.133423 26 C 5.240953 2.369173 3.620518 2.355908 2.961306 27 C 6.417420 3.620924 2.346378 2.650797 3.586504 28 C 7.575813 4.072120 1.344007 4.036458 4.583976 29 C 7.802164 3.615401 2.349706 4.947211 5.053256 30 C 6.869396 2.344325 3.607781 4.795260 4.628399 31 C 5.549501 1.353413 4.062899 3.679245 3.617659 32 H 8.066869 6.859441 6.597246 4.739737 3.123489 33 H 6.730664 3.327909 4.891039 4.257219 2.134192 34 H 4.164120 4.768044 5.749230 0.974567 3.211343 35 H 2.834638 2.249575 6.202395 3.358529 4.122316 36 H 2.452739 7.156614 10.634051 6.077802 6.865232 37 H 4.417637 8.637823 11.406627 6.613456 7.306624 38 H 6.770951 10.732663 12.756581 8.026880 8.819890 39 H 7.120629 9.728857 9.891925 5.845408 7.487234 40 H 4.918621 7.345966 8.076908 3.669684 5.634620 41 H 6.582318 4.511638 2.585811 2.263554 3.718123 42 H 8.834625 4.505935 2.589361 5.990215 6.015616 43 H 7.292462 2.556686 4.508712 5.761354 5.358222 44 H 4.093999 2.295705 6.139564 3.359636 2.079055 45 H 3.531359 3.836881 6.740414 2.705414 2.048341 46 H 4.207497 4.672275 5.544084 2.582966 5.136755 47 H 3.481247 4.401042 6.593438 3.918876 5.940889 48 H 4.619427 3.527804 4.881479 3.307970 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482094 6.443359 0.000000 9 N 9.226687 11.342798 7.628481 0.000000 10 C 1.319579 1.359508 5.770140 10.036280 0.000000 11 C 2.201611 1.320761 5.661952 11.376903 2.088952 12 C 2.435769 3.602660 3.348469 10.005723 3.475211 13 C 3.281138 4.363898 2.969621 10.015970 4.256207 14 C 4.615675 5.856864 2.477353 10.048669 5.712437 15 C 5.708992 6.853438 3.164220 10.350400 6.722951 16 C 4.749002 6.427861 1.301754 8.885606 6.008119 17 C 6.099293 8.074714 2.308079 7.753204 7.416354 18 C 5.304612 7.403420 1.381215 6.859983 6.612611 19 C 8.300422 10.467865 6.487942 1.157947 9.191756 20 C 5.693824 7.918959 2.466475 5.385839 6.928511 21 C 6.611539 8.855772 3.731811 4.830907 7.810682 22 C 7.333181 9.587413 4.877085 3.508291 8.431443 23 C 7.243653 9.466437 5.082412 2.596087 8.249723 24 C 6.415956 8.595181 4.250709 3.508462 7.417124 25 C 5.585103 7.778927 2.869290 4.832008 6.711870 26 C 3.966888 4.255783 4.433914 11.371283 4.564691 27 C 4.309442 4.309946 5.216100 11.583691 4.638578 28 C 5.373038 4.838826 6.564555 12.912249 5.451616 29 C 6.065405 5.296583 7.223300 13.976335 6.130113 30 C 5.827474 5.248688 6.683732 13.808657 6.073685 31 C 4.845503 4.745984 5.348109 12.568476 5.338817 32 H 2.099662 2.152073 6.403187 9.774181 1.080750 33 H 3.229925 2.150880 6.134329 12.304640 3.150092 34 H 3.217510 4.979453 1.976965 8.180758 4.341032 35 H 5.108581 6.100737 3.321221 10.943532 6.142663 36 H 6.975661 8.973522 3.350934 7.706432 8.281723 37 H 6.981946 9.175254 4.069052 5.637125 8.205575 38 H 8.167486 10.404941 5.836392 3.487779 9.238048 39 H 6.667323 8.741706 4.893228 3.488135 7.547874 40 H 5.161718 7.248670 2.520739 5.647754 6.259005 41 H 4.109478 4.393235 4.984462 10.807253 4.448866 42 H 7.001834 6.003181 8.298370 14.986533 6.937792 43 H 6.624276 5.926021 7.431455 14.701314 6.846816 44 H 3.264476 3.970737 4.034952 10.905994 4.128856 45 H 2.522228 4.196798 2.734186 9.137016 3.756747 46 H 5.583955 6.872667 2.968126 9.612521 6.585669 47 H 6.624211 7.853815 3.464325 10.531101 7.700264 48 H 6.029484 6.830844 4.169243 11.308392 6.893004 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550131 0.000000 14 C 4.754886 2.547283 1.559952 0.000000 15 C 5.827468 3.914017 2.551087 1.534592 0.000000 16 C 5.435233 2.956875 2.518743 1.506672 2.483359 17 C 7.216355 4.762512 4.810448 3.914174 4.677906 18 C 6.681679 4.355882 4.268418 3.669687 4.344127 19 C 10.416658 8.933544 8.936519 8.922321 9.254515 20 C 7.409521 5.334411 5.286933 4.936464 5.475215 21 C 8.398685 6.367444 6.524049 6.143307 6.765010 22 C 9.285882 7.447341 7.593874 7.342758 7.879327 23 C 9.287240 7.637012 7.628070 7.536792 7.918053 24 C 8.404658 6.804794 6.607484 6.599828 6.859128 25 C 7.419953 5.607634 5.350519 5.236930 5.548508 26 C 3.205166 2.506618 1.523976 2.531176 3.006356 27 C 3.594042 3.568980 2.537009 3.623711 3.675213 28 C 4.222006 4.698987 3.806990 4.768802 4.683468 29 C 4.521123 5.054612 4.348157 5.121300 5.137054 30 C 4.212999 4.367994 3.843130 4.414477 4.679504 31 C 3.557292 3.090508 2.553811 3.112280 3.643271 32 H 3.132580 4.461149 5.181538 6.619168 7.568807 33 H 1.081515 2.856637 3.538435 4.810237 5.840280 34 H 4.351815 2.646202 1.931006 2.508566 3.070552 35 H 4.876034 2.762129 2.165294 1.092967 2.159861 36 H 8.138685 5.718995 5.868383 4.950106 5.679122 37 H 8.633875 6.514751 6.807172 6.304215 7.042340 38 H 10.124746 8.307043 8.553981 8.274177 8.860379 39 H 8.659776 7.269250 6.956598 7.080030 7.201757 40 H 6.866689 5.127184 4.638615 4.612630 4.771386 41 H 3.908482 3.821084 2.739792 3.875014 3.818866 42 H 5.344758 6.099647 5.431096 6.173065 6.106083 43 H 4.865549 5.044486 4.688204 5.085151 5.396690 44 H 2.735434 1.091195 2.189015 2.810151 4.234038 45 H 3.311901 1.091435 2.178565 2.765693 4.189235 46 H 6.002351 4.198431 2.770034 2.164948 1.092005 47 H 6.785661 4.710259 3.502131 2.169574 1.092006 48 H 5.788155 4.239752 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024198 2.501918 3.721187 1.401068 22 C 5.973098 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539945 4.939427 3.765123 2.454939 2.421185 25 C 4.155741 3.758943 2.487255 3.722055 1.400473 26 C 3.861003 6.236254 5.758571 10.318915 6.777141 27 C 4.886595 7.252280 6.584914 10.595256 7.417065 28 C 6.136644 8.537548 7.934976 11.942429 8.798406 29 C 6.574806 8.974368 8.560385 12.966990 9.573352 30 C 5.854581 8.179589 7.946957 12.749750 9.092335 31 C 4.506717 6.814230 6.585725 11.490166 7.752056 32 H 6.804143 8.042600 7.147524 9.022933 7.256906 33 H 5.687861 7.593054 7.199479 11.312927 8.078859 34 H 2.488027 4.243592 3.227801 7.126645 3.828785 35 H 2.120851 4.259244 4.328790 9.803538 5.703660 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818142 2.734787 2.724680 4.588540 2.160855 38 H 6.861839 5.068300 4.649363 2.673666 3.405600 39 H 6.185305 5.879675 4.636446 2.673585 3.405832 40 H 3.776384 4.027536 2.685847 4.597476 2.150748 41 H 4.924711 7.180029 6.336574 9.862511 6.983314 42 H 7.639925 10.041109 9.638478 13.992003 10.646737 43 H 6.488472 8.720471 8.631208 13.624341 9.850676 44 H 3.342555 5.069258 4.941295 9.816954 6.063109 45 H 2.572009 3.923547 3.506240 8.053327 4.429961 46 H 2.756918 4.791084 4.173837 8.553363 5.068223 47 H 2.695011 4.494735 4.395679 9.426598 5.580982 48 H 3.437687 5.711750 5.399015 10.228875 6.520737 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038033 9.086327 9.047957 7.954719 6.739831 27 C 8.738524 9.656441 9.421641 8.214857 7.122604 28 C 10.120440 11.042308 10.789788 9.564629 8.492886 29 C 10.854569 11.875519 11.751703 10.584813 9.432919 30 C 10.305525 11.423896 11.461394 10.390649 9.153067 31 C 8.942636 10.082184 10.175406 9.153656 7.886748 32 H 8.057324 8.513216 8.222699 7.434830 6.917515 33 H 9.090612 10.065552 10.130646 9.236312 8.169447 34 H 5.154200 6.040909 5.872250 4.756085 3.572925 35 H 6.798313 8.069829 8.394566 7.545697 6.169641 36 H 2.924811 4.245398 5.261252 5.280180 4.283846 37 H 1.084657 2.135813 3.386923 3.876130 3.403879 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325991 9.129234 8.760776 7.498928 6.507944 42 H 11.933849 12.945190 12.795231 11.608955 10.477305 43 H 11.013729 12.184159 12.307334 11.285691 10.016080 44 H 7.009812 8.170639 8.489952 7.733054 6.498131 45 H 5.365349 6.456637 6.742018 6.029552 4.847085 46 H 6.425016 7.410652 7.279883 6.124843 4.893482 47 H 6.780312 7.933968 8.075634 7.110520 5.798284 48 H 7.825454 8.926256 8.915564 7.804993 6.523208 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532163 5.461996 6.242858 7.012809 7.067954 33 H 3.045912 3.541847 3.909859 3.885638 3.429387 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743142 4.022332 4.969867 5.021927 4.066186 36 H 7.287313 8.326277 9.605113 10.008574 9.167327 37 H 8.326589 9.165898 10.529913 11.147981 10.475212 38 H 10.060310 10.675443 12.061560 12.863399 12.365168 39 H 8.191167 8.269042 9.570628 10.685215 10.631355 40 H 5.930263 6.197222 7.547946 8.539885 8.353101 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991182 4.918370 4.970061 4.035703 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347300 3.693913 4.799854 5.516139 5.289572 47 H 4.007518 4.730845 5.656449 5.989888 5.435209 48 H 2.667808 3.178177 3.938529 4.280689 3.910532 31 32 33 34 35 31 C 0.000000 32 H 6.374536 0.000000 33 H 2.971425 4.165303 0.000000 34 H 4.434302 4.969848 4.927922 0.000000 35 H 2.796880 7.125156 4.719161 3.514306 0.000000 36 H 7.806040 8.863850 8.517232 5.284327 5.202042 37 H 9.093713 8.522228 9.255411 5.683251 6.805677 38 H 11.009824 9.281900 10.905751 7.064980 8.938922 39 H 9.467074 7.470167 9.522512 5.036802 8.088374 40 H 7.143100 6.523052 7.582725 2.782160 5.628255 41 H 3.371854 5.124207 4.131596 3.185919 4.516425 42 H 3.388285 7.770959 4.647654 6.937097 6.028656 43 H 2.134573 7.861042 3.941250 6.556686 4.534347 44 H 2.800195 5.165191 2.693357 3.631612 2.579423 45 H 4.099315 4.605136 3.798213 2.526682 3.094751 46 H 4.288237 7.320806 6.178264 2.622821 3.062951 47 H 4.441882 8.546470 6.759160 3.892460 2.514694 48 H 3.111376 7.776519 5.647428 3.724577 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304499 0.000000 38 H 4.709027 2.464097 0.000000 39 H 6.294605 4.960210 4.302440 0.000000 40 H 4.753925 4.298273 4.959765 2.479108 0.000000 41 H 8.256799 8.866028 10.171210 7.448403 5.535053 42 H 11.070788 12.231063 13.937420 11.670328 9.564936 43 H 9.656339 11.097736 13.092234 11.580631 9.260391 44 H 5.955190 7.009366 8.973263 8.261441 6.070431 45 H 4.829176 5.475293 7.278089 6.601232 4.538626 46 H 5.804320 6.860685 8.437835 6.352948 4.008911 47 H 5.388560 6.968605 8.867200 7.527268 5.132888 48 H 6.710739 8.105308 9.917943 8.070431 5.680387 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967395 4.507339 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522399 6.479090 6.126370 4.755357 4.377981 47 H 4.895801 6.910309 6.019847 4.914842 4.848755 48 H 3.518340 5.183180 4.621497 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358670 0.0722452 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864351114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000016 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3310 1988. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 2791 2672. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000067 -0.000002939 -0.000001177 2 9 -0.000000963 -0.000001302 -0.000000315 3 9 0.000001051 0.000002812 0.000000806 4 8 0.000000472 0.000000755 0.000000309 5 7 -0.000001861 0.000000693 0.000000755 6 7 -0.000002083 0.000001465 0.000001033 7 7 -0.000002828 0.000002100 0.000001783 8 7 0.000000560 -0.000000792 -0.000000588 9 7 0.000001247 0.000001327 0.000000111 10 6 -0.000002474 0.000002227 0.000001581 11 6 -0.000002684 0.000001143 0.000001272 12 6 -0.000001421 -0.000000358 0.000000294 13 6 -0.000000280 0.000000121 -0.000000052 14 6 0.000000637 -0.000001014 -0.000000579 15 6 0.000001760 -0.000000861 -0.000000775 16 6 0.000000472 -0.000001692 -0.000000692 17 6 0.000000061 -0.000002565 -0.000001059 18 6 0.000000483 -0.000001478 -0.000000811 19 6 0.000001199 0.000000728 0.000000109 20 6 0.000000662 -0.000000884 -0.000000545 21 6 0.000000198 -0.000001467 -0.000000609 22 6 0.000000335 -0.000000797 -0.000000484 23 6 0.000001018 0.000000219 -0.000000214 24 6 0.000001332 0.000000768 -0.000000029 25 6 0.000001204 0.000000250 -0.000000275 26 6 0.000000025 0.000000422 0.000000037 27 6 0.000000415 0.000001412 0.000000525 28 6 0.000000460 0.000001739 0.000000735 29 6 0.000000090 0.000001193 0.000000334 30 6 -0.000000469 0.000000067 0.000000217 31 6 -0.000000441 -0.000000352 0.000000099 32 1 -0.000002748 0.000002914 0.000001943 33 1 -0.000002536 0.000000790 0.000000959 34 1 0.000000499 0.000000576 0.000000067 35 1 0.000000126 -0.000001733 -0.000000720 36 1 0.000000042 -0.000003216 -0.000001326 37 1 -0.000000257 -0.000002229 -0.000000829 38 1 0.000000066 -0.000001253 -0.000000511 39 1 0.000001846 0.000001589 0.000000143 40 1 0.000001527 0.000000580 -0.000000174 41 1 0.000000817 0.000001991 0.000000568 42 1 0.000000097 0.000001449 0.000000553 43 1 -0.000000840 -0.000000464 0.000000016 44 1 -0.000001814 -0.000000902 0.000000112 45 1 -0.000001448 -0.000000534 0.000000178 46 1 0.000002221 -0.000000202 -0.000000709 47 1 0.000002240 -0.000001644 -0.000001285 48 1 0.000001919 -0.000000651 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003216 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000046 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 21 113 DE= -5.59D-11 DEPred=-1.65D-11 R= 3.38D+00 Trust test= 3.38D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00164 0.00266 0.00318 0.00439 0.00544 Eigenvalues --- 0.00728 0.00981 0.01103 0.01472 0.01636 Eigenvalues --- 0.01781 0.01811 0.01927 0.02072 0.02102 Eigenvalues --- 0.02148 0.02153 0.02170 0.02199 0.02201 Eigenvalues --- 0.02210 0.02212 0.02223 0.02233 0.02248 Eigenvalues --- 0.02258 0.02269 0.02288 0.02326 0.02399 Eigenvalues --- 0.02501 0.02728 0.02866 0.03679 0.04537 Eigenvalues --- 0.04897 0.05052 0.05166 0.05469 0.05572 Eigenvalues --- 0.05665 0.05971 0.06683 0.07035 0.07631 Eigenvalues --- 0.07776 0.08379 0.08662 0.09412 0.12646 Eigenvalues --- 0.14715 0.15411 0.15577 0.15882 0.15972 Eigenvalues --- 0.15985 0.15988 0.15992 0.15999 0.16002 Eigenvalues --- 0.16009 0.16040 0.16224 0.17795 0.18138 Eigenvalues --- 0.19232 0.19860 0.20985 0.21972 0.22022 Eigenvalues --- 0.22538 0.22868 0.23131 0.23318 0.23861 Eigenvalues --- 0.24101 0.24630 0.24794 0.24850 0.24937 Eigenvalues --- 0.25034 0.25144 0.25881 0.26703 0.26806 Eigenvalues --- 0.27639 0.29322 0.30193 0.30750 0.31090 Eigenvalues --- 0.33330 0.33831 0.34289 0.34505 0.34641 Eigenvalues --- 0.34647 0.34715 0.34982 0.35375 0.35490 Eigenvalues --- 0.35495 0.35541 0.35555 0.35581 0.35619 Eigenvalues --- 0.35749 0.36006 0.36192 0.36594 0.37687 Eigenvalues --- 0.38452 0.39069 0.39875 0.41930 0.42531 Eigenvalues --- 0.42685 0.43601 0.45804 0.45844 0.46189 Eigenvalues --- 0.46614 0.46986 0.47081 0.47232 0.47605 Eigenvalues --- 0.48094 0.49344 0.49965 0.51686 0.52647 Eigenvalues --- 0.53109 0.53616 0.54053 0.56047 0.59995 Eigenvalues --- 0.64762 0.67392 1.29532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.16331556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63640198D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86842 -0.00000 0.00000 -0.00000 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D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.230418D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962965 7.948314 6.665646 2 9 0 -2.010526 10.803491 2.889468 3 9 0 2.351586 9.527653 -0.056470 4 8 0 1.107006 8.410729 4.443504 5 7 0 1.133757 11.171691 5.057069 6 7 0 2.183349 10.902698 5.859224 7 7 0 2.699747 12.558019 4.411455 8 7 0 -0.483233 7.355956 6.490838 9 7 0 3.712840 4.223769 12.038460 10 6 0 3.095146 11.758151 5.437190 11 6 0 1.460167 12.154685 4.198914 12 6 0 -0.086816 10.393295 5.138229 13 6 0 -0.044895 9.172974 4.183261 14 6 0 -1.330329 8.308386 4.366553 15 6 0 -1.303933 7.079804 3.447389 16 6 0 -1.463453 7.861270 5.799183 17 6 0 -2.194617 7.256417 8.036311 18 6 0 -0.876042 7.013179 7.769885 19 6 0 2.938079 4.697204 11.319820 20 6 0 0.107404 6.424091 8.696801 21 6 0 -0.143046 6.371290 10.074291 22 6 0 0.779562 5.802829 10.938211 23 6 0 1.975700 5.284887 10.427237 24 6 0 2.242329 5.339652 9.054887 25 6 0 1.310069 5.907205 8.199054 26 6 0 0.061693 9.664238 2.744581 27 6 0 1.175939 9.352366 1.966552 28 6 0 1.266821 9.841263 0.672426 29 6 0 0.287972 10.639859 0.103565 30 6 0 -0.828557 10.957003 0.870745 31 6 0 -0.919290 10.467352 2.162873 32 1 0 4.076010 11.811322 5.887856 33 1 0 0.771397 12.538908 3.458885 34 1 0 0.972243 7.973961 5.304233 35 1 0 -2.195427 8.928850 4.119153 36 1 0 -2.751097 7.052139 8.938949 37 1 0 -1.057137 6.791674 10.479502 38 1 0 0.584308 5.765095 12.003824 39 1 0 3.171247 4.936918 8.667231 40 1 0 1.505677 5.947071 7.133790 41 1 0 1.965944 8.735297 2.374553 42 1 0 0.401516 11.001134 -0.911379 43 1 0 -1.627578 11.577904 0.483169 44 1 0 -0.935369 11.038200 4.904214 45 1 0 -0.170922 10.053446 6.171988 46 1 0 -0.416201 6.479056 3.655975 47 1 0 -2.191975 6.465901 3.611655 48 1 0 -1.283461 7.386415 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828943 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660086 4.226031 4.800652 0.000000 5 N 5.455347 3.836740 5.507653 2.828443 0.000000 6 N 5.988592 5.139832 6.075729 3.061484 1.348130 7 N 7.641797 5.251808 5.409870 4.442732 2.188846 8 N 2.555487 5.214210 7.457862 2.798747 4.385224 9 N 9.343754 12.639371 13.276728 9.055626 10.181607 10 C 7.261175 5.785339 5.975642 4.018128 2.082180 11 C 6.583496 3.947921 5.079785 3.768521 1.345083 12 C 4.072243 2.987615 5.803450 2.416283 1.449927 13 C 4.022083 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882707 2.440696 3.840189 15 C 3.723422 3.830978 5.624217 2.928521 5.027618 16 C 1.734033 4.174013 7.184707 2.957538 4.272601 17 C 1.716917 6.253448 9.556128 5.014122 5.939977 18 C 2.539502 6.282673 8.831307 4.117091 5.356481 19 C 8.188612 11.525895 12.373244 8.026632 9.186763 20 C 3.984471 7.575611 9.554486 4.799633 6.069659 21 C 4.696574 8.646015 10.900373 6.117819 7.060213 22 C 6.071608 9.877928 11.714460 7.006396 7.971071 23 C 6.755281 10.156916 11.315938 6.806657 8.012618 24 C 6.293542 9.271068 10.028365 5.655557 7.157106 25 C 4.977578 7.949318 9.074473 4.518077 6.133349 26 C 5.240964 2.369173 3.620518 2.355908 2.961307 27 C 6.417427 3.620924 2.346378 2.650796 3.586504 28 C 7.575819 4.072120 1.344007 4.036458 4.583976 29 C 7.802173 3.615401 2.349706 4.947212 5.053256 30 C 6.869409 2.344325 3.607781 4.795260 4.628398 31 C 5.549516 1.353413 4.062899 3.679246 3.617660 32 H 8.066904 6.859444 6.597257 4.739744 3.123490 33 H 6.730700 3.327913 4.891050 4.257225 2.134192 34 H 4.164128 4.768043 5.749232 0.974567 3.211332 35 H 2.834641 2.249576 6.202397 3.358529 4.122316 36 H 2.452739 7.156627 10.634054 6.077808 6.865260 37 H 4.417634 8.637837 11.406650 6.613481 7.306665 38 H 6.770948 10.732664 12.756598 8.026895 8.819898 39 H 7.120632 9.728822 9.891897 5.845368 7.487125 40 H 4.918627 7.345935 8.076878 3.669631 5.634515 41 H 6.582322 4.511638 2.585811 2.263553 3.718124 42 H 8.834633 4.505935 2.589361 5.990215 6.015615 43 H 7.292476 2.556686 4.508712 5.761354 5.358221 44 H 4.094042 2.295703 6.139561 3.359636 2.079054 45 H 3.531400 3.836880 6.740414 2.705416 2.048342 46 H 4.207474 4.672274 5.544082 2.582968 5.136756 47 H 3.481211 4.401041 6.593437 3.918878 5.940890 48 H 4.619407 3.527801 4.881479 3.307972 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482072 6.443342 0.000000 9 N 9.226613 11.342719 7.628482 0.000000 10 C 1.319579 1.359508 5.770121 10.036195 0.000000 11 C 2.201611 1.320761 5.661936 11.376837 2.088952 12 C 2.435770 3.602661 3.348451 10.005680 3.475212 13 C 3.281138 4.363905 2.969614 10.015954 4.256212 14 C 4.615674 5.856869 2.477354 10.048672 5.712440 15 C 5.708993 6.853446 3.164236 10.350432 6.722956 16 C 4.749005 6.427867 1.301753 8.885607 6.008123 17 C 6.099315 8.074736 2.308079 7.753205 7.416376 18 C 5.304606 7.403416 1.381215 6.859984 6.612606 19 C 8.300354 10.467794 6.487942 1.157946 9.191680 20 C 5.693795 7.918933 2.466475 5.385840 6.928482 21 C 6.611547 8.855778 3.731814 4.830907 7.810690 22 C 7.333170 9.587400 4.877087 3.508290 8.431430 23 C 7.243594 9.466379 5.082412 2.596087 8.249659 24 C 6.415857 8.595087 4.250708 3.508462 7.417018 25 C 5.585012 7.778845 2.869288 4.832008 6.711778 26 C 3.966889 4.255792 4.433910 11.371269 4.564697 27 C 4.309443 4.309960 5.216097 11.583683 4.638586 28 C 5.373038 4.838841 6.564553 12.912241 5.451624 29 C 6.065406 5.296594 7.223298 13.976324 6.130119 30 C 5.827474 5.248696 6.683729 13.808641 6.073690 31 C 4.845503 4.745991 5.348104 12.568459 5.338821 32 H 2.099663 2.152073 6.403168 9.774086 1.080750 33 H 3.229925 2.150880 6.134315 12.304581 3.150092 34 H 3.217497 4.979449 1.976961 8.180747 4.341024 35 H 5.108581 6.100741 3.321218 10.943529 6.142665 36 H 6.975690 8.973551 3.350934 7.706434 8.281752 37 H 6.981993 9.175298 4.069056 5.637125 8.205624 38 H 8.167497 10.404949 5.836394 3.487778 9.238058 39 H 6.667186 8.741574 4.893225 3.488136 7.547727 40 H 5.161588 7.248555 2.520735 5.647754 6.258875 41 H 4.109480 4.393250 4.984461 10.807248 4.448875 42 H 7.001834 6.003192 8.298368 14.986523 6.937798 43 H 6.624276 5.926027 7.431451 14.701296 6.846819 44 H 3.264476 3.970734 4.034937 10.905951 4.128855 45 H 2.522229 4.196796 2.734164 9.136970 3.756747 46 H 5.583957 6.872677 2.968147 9.612562 6.585677 47 H 6.624212 7.853822 3.464346 10.531146 7.700269 48 H 6.029485 6.830853 4.169256 11.308424 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550130 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827474 3.914017 2.551087 1.534592 0.000000 16 C 5.435239 2.956880 2.518745 1.506673 2.483358 17 C 7.216376 4.762532 4.810456 3.914174 4.677896 18 C 6.681675 4.355878 4.268418 3.669688 4.344134 19 C 10.416599 8.933505 8.936504 8.922324 9.254545 20 C 7.409498 5.334392 5.286927 4.936466 5.475231 21 C 8.398691 6.367449 6.524056 6.143310 6.765019 22 C 9.285871 7.447334 7.593876 7.342761 7.879341 23 C 9.287190 7.636977 7.628057 7.536794 7.918080 24 C 8.404577 6.804736 6.607457 6.599829 6.859164 25 C 7.419882 5.607579 5.350492 5.236930 5.548541 26 C 3.205174 2.506617 1.523976 2.531176 3.006356 27 C 3.594053 3.568979 2.537009 3.623710 3.675212 28 C 4.222016 4.698986 3.806990 4.768802 4.683466 29 C 4.521131 5.054611 4.348157 5.121301 5.137053 30 C 4.213005 4.367993 3.843130 4.414478 4.679503 31 C 3.557298 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181542 6.619171 7.568813 33 H 1.081515 2.856638 3.538441 4.810242 5.840286 34 H 4.351810 2.646194 1.931005 2.508570 3.070564 35 H 4.876038 2.762128 2.165293 1.092967 2.159861 36 H 8.138713 5.719020 5.868393 4.950106 5.679109 37 H 8.633914 6.514783 6.807192 6.304220 7.042338 38 H 10.124752 8.307048 8.553990 8.274182 8.860389 39 H 8.659665 7.269173 6.956560 7.080029 7.201801 40 H 6.866588 5.127105 4.638571 4.612628 4.771430 41 H 3.908493 3.821084 2.739792 3.875014 3.818865 42 H 5.344765 6.099646 5.431096 6.173066 6.106083 43 H 4.865553 5.044485 4.688204 5.085152 5.396689 44 H 2.735430 1.091195 2.189014 2.810152 4.234037 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002359 4.198433 2.770035 2.164948 1.092005 47 H 6.785667 4.710259 3.502132 2.169575 1.092006 48 H 5.788162 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722056 1.400473 26 C 3.861005 6.236261 5.758571 10.318902 6.777136 27 C 4.886595 7.252284 6.584914 10.595248 7.417062 28 C 6.136644 8.537552 7.934976 11.942422 8.798404 29 C 6.574808 8.974374 8.560385 12.966980 9.573349 30 C 5.854583 8.179596 7.946957 12.749737 9.092330 31 C 4.506720 6.814238 6.585724 11.490151 7.752050 32 H 6.804147 8.042622 7.147518 9.022848 7.256876 33 H 5.687868 7.593074 7.199476 11.312874 8.078839 34 H 2.488030 4.243598 3.227801 7.126635 3.828781 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405601 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027543 2.685849 4.597476 2.150748 41 H 4.924710 7.180032 6.336575 9.862506 6.983313 42 H 7.639927 10.041114 9.638479 13.991994 10.646734 43 H 6.488475 8.720478 8.631208 13.624326 9.850670 44 H 3.342562 5.069282 4.941293 9.816915 6.063093 45 H 2.572014 3.923571 3.506236 8.053284 4.429940 46 H 2.756917 4.791075 4.173846 8.553403 5.068245 47 H 2.695010 4.494720 4.395688 9.426640 5.581004 48 H 3.437686 5.711742 5.399021 10.228905 6.520752 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038040 9.086330 9.047947 7.954696 6.739808 27 C 8.738534 9.656448 9.421634 8.214837 7.122584 28 C 10.120450 11.042314 10.789782 9.564610 8.492868 29 C 10.854577 11.875524 11.751695 10.584794 9.432901 30 C 10.305530 11.423897 11.461383 10.390628 9.153048 31 C 8.942641 10.082183 10.175393 9.153633 7.886727 32 H 8.057333 8.513203 8.222629 7.434714 6.917417 33 H 9.090617 10.065542 10.130602 9.236242 8.169385 34 H 5.154210 6.040914 5.872241 4.756060 3.572897 35 H 6.798312 8.069827 8.394563 7.545693 6.169637 36 H 2.924805 4.245394 5.261254 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129244 8.760772 7.498910 6.507924 42 H 11.933857 12.945195 12.795223 11.608937 10.477288 43 H 11.013732 12.184158 12.307322 11.285669 10.016061 44 H 7.009816 8.170631 8.489918 7.733000 6.498081 45 H 5.365354 6.456628 6.741979 6.029489 4.847024 46 H 6.425030 7.410674 7.279918 6.124889 4.893525 47 H 6.780319 7.933985 8.075671 7.110574 5.798334 48 H 7.825463 8.926271 8.915589 7.805027 6.523237 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532169 5.462005 6.242867 7.012815 7.067959 33 H 3.045921 3.541858 3.909870 3.885648 3.429395 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743144 4.022334 4.969868 5.021929 4.066189 36 H 7.287321 8.326282 9.605118 10.008581 9.167335 37 H 8.326608 9.165920 10.529934 11.148000 10.475228 38 H 10.060320 10.675457 12.061573 12.863409 12.365175 39 H 8.191133 8.269010 9.570598 10.685185 10.631324 40 H 5.930226 6.197186 7.547915 8.539855 8.353071 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918366 4.970057 4.035700 45 H 3.457269 4.471156 5.688348 6.113936 5.417755 46 H 3.347299 3.693911 4.799851 5.516137 5.289571 47 H 4.007518 4.730844 5.656448 5.989888 5.435208 48 H 2.667807 3.178176 3.938528 4.280688 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969841 4.927919 0.000000 35 H 2.796882 7.125158 4.719165 3.514308 0.000000 36 H 7.806049 8.863880 8.517259 5.284334 5.202042 37 H 9.093730 8.522280 9.255446 5.683273 6.805678 38 H 11.009830 9.281912 10.905757 7.064992 8.938921 39 H 9.467041 7.470003 9.522415 5.036765 8.088369 40 H 7.143068 6.522913 7.582639 2.782106 5.628251 41 H 3.371854 5.124218 4.131607 3.185921 4.516426 42 H 3.388285 7.770966 4.647662 6.937098 6.028659 43 H 2.134573 7.861046 3.941256 6.556686 4.534350 44 H 2.800192 5.165190 2.693353 3.631605 2.579423 45 H 4.099314 4.605137 3.798212 2.526674 3.094749 46 H 4.288235 7.320814 6.178272 2.622837 3.062951 47 H 4.441881 8.546476 6.759166 3.892472 2.514693 48 H 3.111374 7.776526 5.647436 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304483 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298273 4.959765 2.479107 0.000000 41 H 8.256803 8.866052 10.171228 7.448371 5.535014 42 H 11.070795 12.231082 13.937431 11.670299 9.564908 43 H 9.656349 11.097751 13.092238 11.580599 9.260363 44 H 5.955219 7.009396 8.973267 8.261370 6.070363 45 H 4.829205 5.475327 7.278093 6.601150 4.538542 46 H 5.804307 6.860688 8.437852 6.353004 4.008967 47 H 5.388540 6.968594 8.867208 7.527336 5.132957 48 H 6.710728 8.105308 9.917954 8.070472 5.680425 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552386 7.169371 6.066999 1.778024 0.000000 46 H 3.522397 6.479088 6.126368 4.755358 4.377984 47 H 4.895801 6.910309 6.019846 4.914843 4.848756 48 H 3.518341 5.183180 4.621495 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867098960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000016 -0.000018 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1834. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 -0.000002874 -0.000001209 2 9 -0.000001029 -0.000001305 -0.000000260 3 9 0.000000933 0.000002825 0.000000935 4 8 0.000000341 0.000000956 0.000000160 5 7 -0.000002159 0.000000750 0.000000952 6 7 -0.000001993 0.000001381 0.000001205 7 7 -0.000003000 0.000002177 0.000001540 8 7 0.000000593 -0.000000938 -0.000000497 9 7 0.000001313 0.000001224 0.000000191 10 6 -0.000002623 0.000002125 0.000001633 11 6 -0.000002354 0.000001166 0.000001022 12 6 -0.000001282 -0.000000114 0.000000240 13 6 0.000000061 -0.000000232 0.000000061 14 6 0.000000506 -0.000001083 -0.000000600 15 6 0.000001797 -0.000000921 -0.000000943 16 6 0.000000391 -0.000001392 -0.000000747 17 6 0.000000282 -0.000002599 -0.000001122 18 6 0.000000428 -0.000001473 -0.000000646 19 6 0.000001133 0.000000845 -0.000000027 20 6 0.000000578 -0.000000880 -0.000000539 21 6 0.000000249 -0.000001372 -0.000000618 22 6 0.000000345 -0.000000838 -0.000000428 23 6 0.000000945 0.000000235 -0.000000126 24 6 0.000001366 0.000000765 -0.000000185 25 6 0.000001251 0.000000132 -0.000000221 26 6 -0.000000012 0.000000359 0.000000154 27 6 0.000000394 0.000001455 0.000000547 28 6 0.000000642 0.000001797 0.000000426 29 6 0.000000019 0.000001107 0.000000508 30 6 -0.000000501 0.000000078 0.000000191 31 6 -0.000000385 -0.000000292 -0.000000075 32 1 -0.000002765 0.000002889 0.000001954 33 1 -0.000002551 0.000000793 0.000001085 34 1 0.000000494 0.000000525 0.000000087 35 1 0.000000115 -0.000001734 -0.000000730 36 1 0.000000025 -0.000003235 -0.000001328 37 1 -0.000000256 -0.000002201 -0.000000822 38 1 0.000000070 -0.000001217 -0.000000525 39 1 0.000001825 0.000001552 0.000000146 40 1 0.000001522 0.000000562 -0.000000177 41 1 0.000000847 0.000001978 0.000000587 42 1 0.000000111 0.000001443 0.000000546 43 1 -0.000000815 -0.000000491 0.000000025 44 1 -0.000001825 -0.000000918 0.000000183 45 1 -0.000001475 -0.000000582 0.000000153 46 1 0.000002232 -0.000000196 -0.000000675 47 1 0.000002269 -0.000001605 -0.000001267 48 1 0.000001903 -0.000000626 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003235 RMS 0.000001227 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 0.000000032 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 21 114 DE= -2.55D-11 DEPred=-2.23D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00169 0.00267 0.00318 0.00336 0.00576 Eigenvalues --- 0.00725 0.00976 0.01091 0.01466 0.01636 Eigenvalues --- 0.01786 0.01811 0.01929 0.02072 0.02102 Eigenvalues --- 0.02148 0.02153 0.02170 0.02199 0.02201 Eigenvalues --- 0.02209 0.02211 0.02224 0.02233 0.02248 Eigenvalues --- 0.02258 0.02268 0.02288 0.02324 0.02401 Eigenvalues --- 0.02501 0.02773 0.02870 0.03671 0.04540 Eigenvalues --- 0.04891 0.05040 0.05155 0.05464 0.05560 Eigenvalues --- 0.05665 0.05968 0.06677 0.07065 0.07448 Eigenvalues --- 0.07734 0.08380 0.08661 0.09405 0.12648 Eigenvalues --- 0.14562 0.15413 0.15529 0.15876 0.15973 Eigenvalues --- 0.15983 0.15985 0.15994 0.15999 0.16002 Eigenvalues --- 0.16009 0.16043 0.16205 0.17756 0.18092 Eigenvalues --- 0.19184 0.19864 0.20919 0.22013 0.22025 Eigenvalues --- 0.22529 0.22866 0.23150 0.23318 0.23852 Eigenvalues --- 0.24114 0.24639 0.24785 0.24849 0.24944 Eigenvalues --- 0.25034 0.25149 0.25884 0.26705 0.26841 Eigenvalues --- 0.27722 0.29302 0.30193 0.30770 0.31049 Eigenvalues --- 0.33311 0.33624 0.34272 0.34514 0.34622 Eigenvalues --- 0.34642 0.34715 0.34995 0.35375 0.35489 Eigenvalues --- 0.35493 0.35533 0.35554 0.35581 0.35587 Eigenvalues --- 0.35750 0.36005 0.36148 0.36561 0.37402 Eigenvalues --- 0.38626 0.39102 0.39921 0.41946 0.42540 Eigenvalues --- 0.42869 0.43643 0.45813 0.45867 0.46184 Eigenvalues --- 0.46655 0.46939 0.47071 0.47304 0.47552 Eigenvalues --- 0.48091 0.49314 0.49962 0.50941 0.52622 Eigenvalues --- 0.52959 0.53645 0.54086 0.56039 0.59985 Eigenvalues --- 0.64729 0.67521 1.29569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.73249167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69041680D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 0.00000 0.00000 3.12093 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23919 -0.00000 0.00000 0.00001 0.00001 1.23920 D6 -0.88045 0.00000 0.00000 0.00001 0.00001 -0.88044 D7 -2.97873 0.00000 0.00000 0.00001 0.00001 -2.97872 D8 0.00615 -0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00001 -0.00001 3.08486 D10 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D12 -3.07936 0.00000 0.00000 0.00001 0.00001 -3.07935 D13 0.07107 0.00000 0.00000 0.00001 0.00001 0.07108 D14 -1.57113 -0.00000 0.00000 -0.00000 -0.00000 -1.57113 D15 2.57388 -0.00000 0.00000 -0.00000 -0.00000 2.57388 D16 0.52131 -0.00000 0.00000 -0.00000 -0.00000 0.52131 D17 1.49400 -0.00000 0.00000 -0.00001 -0.00001 1.49399 D18 -0.64417 -0.00000 0.00000 -0.00001 -0.00001 -0.64419 D19 -2.69674 -0.00000 0.00000 -0.00001 -0.00001 -2.69675 D20 -0.00317 0.00000 0.00000 -0.00000 -0.00000 -0.00317 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 0.00000 0.00000 0.00498 D25 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D26 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D27 -3.12763 0.00000 0.00000 -0.00000 -0.00000 -3.12763 D28 0.01259 -0.00000 0.00000 -0.00000 -0.00000 0.01259 D29 3.14125 -0.00000 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0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.176526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962951 7.948345 6.665657 2 9 0 -2.010532 10.803477 2.889457 3 9 0 2.351598 9.527659 -0.056462 4 8 0 1.107014 8.410747 4.443513 5 7 0 1.133741 11.171711 5.057067 6 7 0 2.183331 10.902729 5.859228 7 7 0 2.699727 12.558039 4.411445 8 7 0 -0.483228 7.355953 6.490840 9 7 0 3.712824 4.223716 12.038448 10 6 0 3.095126 11.758182 5.437189 11 6 0 1.460150 12.154697 4.198904 12 6 0 -0.086827 10.393306 5.138226 13 6 0 -0.044892 9.172981 4.183263 14 6 0 -1.330321 8.308384 4.366554 15 6 0 -1.303912 7.079798 3.447398 16 6 0 -1.463446 7.861277 5.799187 17 6 0 -2.194605 7.256445 8.036322 18 6 0 -0.876035 7.013188 7.769890 19 6 0 2.938067 4.697163 11.319811 20 6 0 0.107407 6.424089 8.696803 21 6 0 -0.143031 6.371309 10.074297 22 6 0 0.779572 5.802836 10.938213 23 6 0 1.975694 5.284860 10.427232 24 6 0 2.242310 5.339604 9.054879 25 6 0 1.310054 5.907170 8.199049 26 6 0 0.061696 9.664240 2.744581 27 6 0 1.175946 9.352374 1.966557 28 6 0 1.266829 9.841265 0.672429 29 6 0 0.287974 10.639849 0.103561 30 6 0 -0.828560 10.956988 0.870737 31 6 0 -0.919291 10.467343 2.162867 32 1 0 4.075988 11.811361 5.887858 33 1 0 0.771380 12.538911 3.458870 34 1 0 0.972250 7.973974 5.304239 35 1 0 -2.195423 8.928840 4.119149 36 1 0 -2.751084 7.052178 8.938964 37 1 0 -1.057108 6.791719 10.479511 38 1 0 0.584329 5.765117 12.003829 39 1 0 3.171215 4.936844 8.667218 40 1 0 1.505652 5.947020 7.133783 41 1 0 1.965955 8.735312 2.374564 42 1 0 0.401518 11.001120 -0.911384 43 1 0 -1.627584 11.577881 0.483155 44 1 0 -0.935384 11.038202 4.904207 45 1 0 -0.170932 10.053459 6.171986 46 1 0 -0.416176 6.479058 3.655990 47 1 0 -2.191948 6.465888 3.611664 48 1 0 -1.283438 7.386403 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828930 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660081 4.226031 4.800652 0.000000 5 N 5.455322 3.836741 5.507655 2.828442 0.000000 6 N 5.988567 5.139833 6.075732 3.061484 1.348130 7 N 7.641772 5.251807 5.409861 4.442724 2.188846 8 N 2.555487 5.214215 7.457862 2.798751 4.385237 9 N 9.343753 12.639387 13.276731 9.055635 10.181649 10 C 7.261150 5.785339 5.975640 4.018123 2.082180 11 C 6.583471 3.947921 5.079778 3.768515 1.345083 12 C 4.072220 2.987615 5.803451 2.416282 1.449926 13 C 4.022074 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723436 3.830979 5.624217 2.928520 5.027618 16 C 1.734033 4.174011 7.184707 2.957538 4.272598 17 C 1.716917 6.253442 9.556126 5.014118 5.939963 18 C 2.539502 6.282675 8.831306 4.117091 5.356484 19 C 8.188611 11.525909 12.373246 8.026639 9.186802 20 C 3.984471 7.575617 9.554486 4.799636 6.069676 21 C 4.696575 8.646016 10.900367 6.117814 7.060213 22 C 6.071608 9.877933 11.714455 7.006393 7.971081 23 C 6.755281 10.156928 11.315940 6.806664 8.012651 24 C 6.293541 9.271084 10.028374 5.655574 7.157157 25 C 4.977576 7.949333 9.074482 4.518095 6.133395 26 C 5.240956 2.369173 3.620518 2.355908 2.961307 27 C 6.417422 3.620924 2.346378 2.650796 3.586505 28 C 7.575815 4.072120 1.344007 4.036458 4.583978 29 C 7.802167 3.615401 2.349706 4.947211 5.053258 30 C 6.869400 2.344325 3.607781 4.795260 4.628400 31 C 5.549506 1.353413 4.062899 3.679245 3.617661 32 H 8.066879 6.859444 6.597254 4.739739 3.123489 33 H 6.730677 3.327912 4.891041 4.257219 2.134192 34 H 4.164123 4.768044 5.749231 0.974567 3.211339 35 H 2.834638 2.249575 6.202395 3.358529 4.122316 36 H 2.452739 7.156619 10.634052 6.077804 6.865241 37 H 4.417636 8.637832 11.406638 6.613468 7.306645 38 H 6.770950 10.732667 12.756589 8.026888 8.819898 39 H 7.120630 9.728844 9.891913 5.845392 7.487193 40 H 4.918624 7.345953 8.076895 3.669662 5.634578 41 H 6.582319 4.511638 2.585811 2.263553 3.718124 42 H 8.834628 4.505934 2.589361 5.990215 6.015618 43 H 7.292467 2.556686 4.508712 5.761354 5.358224 44 H 4.094014 2.295704 6.139563 3.359635 2.079055 45 H 3.531372 3.836881 6.740415 2.705415 2.048341 46 H 4.207489 4.672274 5.544082 2.582967 5.136755 47 H 3.481235 4.401042 6.593437 3.918877 5.940889 48 H 4.619420 3.527803 4.881479 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482086 6.443352 0.000000 9 N 9.226663 11.342772 7.628481 0.000000 10 C 1.319579 1.359508 5.770132 10.036252 0.000000 11 C 2.201611 1.320761 5.661946 11.376882 2.088952 12 C 2.435769 3.602660 3.348464 10.005711 3.475211 13 C 3.281138 4.363900 2.969619 10.015966 4.256209 14 C 4.615674 5.856865 2.477353 10.048670 5.712438 15 C 5.708992 6.853440 3.164225 10.350410 6.722952 16 C 4.749002 6.427862 1.301753 8.885606 6.008119 17 C 6.099299 8.074721 2.308079 7.753205 7.416360 18 C 5.304609 7.403418 1.381215 6.859983 6.612608 19 C 8.300400 10.467841 6.487942 1.157946 9.191730 20 C 5.693814 7.918950 2.466475 5.385839 6.928500 21 C 6.611545 8.855778 3.731812 4.830907 7.810688 22 C 7.333181 9.587412 4.877086 3.508291 8.431442 23 C 7.243634 9.466417 5.082412 2.596087 8.249701 24 C 6.415919 8.595145 4.250708 3.508462 7.417083 25 C 5.585068 7.778894 2.869289 4.832008 6.711833 26 C 3.966890 4.255786 4.433913 11.371280 4.564694 27 C 4.309444 4.309951 5.216099 11.583689 4.638583 28 C 5.373041 4.838833 6.564555 12.912248 5.451622 29 C 6.065409 5.296590 7.223299 13.976333 6.130118 30 C 5.827476 5.248694 6.683731 13.808653 6.073690 31 C 4.845505 4.745988 5.348107 12.568472 5.338820 32 H 2.099663 2.152073 6.403179 9.774149 1.080750 33 H 3.229925 2.150880 6.134324 12.304622 3.150092 34 H 3.217505 4.979449 1.976964 8.180755 4.341027 35 H 5.108581 6.100739 3.321220 10.943531 6.142664 36 H 6.975670 8.973532 3.350934 7.706433 8.281732 37 H 6.981967 9.175276 4.069054 5.637125 8.205597 38 H 8.167495 10.404950 5.836393 3.487778 9.238057 39 H 6.667271 8.741654 4.893226 3.488135 7.547816 40 H 5.161666 7.248622 2.520737 5.647754 6.258951 41 H 4.109481 4.393239 4.984462 10.807253 4.448870 42 H 7.001838 6.003189 8.298369 14.986531 6.937798 43 H 6.624279 5.926027 7.431453 14.701309 6.846821 44 H 3.264476 3.970737 4.034948 10.905982 4.128856 45 H 2.522227 4.196797 2.734179 9.137004 3.756746 46 H 5.583955 6.872669 2.968133 9.612534 6.585671 47 H 6.624211 7.853817 3.464331 10.531114 7.700265 48 H 6.029486 6.830848 4.169247 11.308403 6.893007 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550131 0.000000 14 C 4.754887 2.547283 1.559952 0.000000 15 C 5.827470 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956877 2.518744 1.506673 2.483359 17 C 7.216363 4.762519 4.810451 3.914174 4.677902 18 C 6.681678 4.355881 4.268419 3.669687 4.344129 19 C 10.416639 8.933533 8.936515 8.922322 9.254524 20 C 7.409513 5.334406 5.286932 4.936465 5.475220 21 C 8.398691 6.367450 6.524053 6.143309 6.765012 22 C 9.285883 7.447343 7.593877 7.342760 7.879330 23 C 9.287224 7.637002 7.628067 7.536793 7.918062 24 C 8.404627 6.804774 6.607474 6.599828 6.859140 25 C 7.419925 5.607614 5.350508 5.236929 5.548519 26 C 3.205169 2.506618 1.523976 2.531176 3.006356 27 C 3.594045 3.568980 2.537009 3.623710 3.675213 28 C 4.222010 4.698987 3.806990 4.768802 4.683467 29 C 4.521127 5.054612 4.348157 5.121300 5.137053 30 C 4.213003 4.367994 3.843130 4.414477 4.679503 31 C 3.557295 3.090508 2.553811 3.112280 3.643271 32 H 3.132580 4.461150 5.181539 6.619168 7.568809 33 H 1.081515 2.856638 3.538436 4.810238 5.840281 34 H 4.351811 2.646199 1.931005 2.508568 3.070557 35 H 4.876036 2.762129 2.165293 1.092967 2.159861 36 H 8.138695 5.719004 5.868387 4.950106 5.679117 37 H 8.633896 6.514768 6.807182 6.304218 7.042338 38 H 10.124754 8.307050 8.553987 8.274180 8.860381 39 H 8.659733 7.269222 6.956583 7.080029 7.201773 40 H 6.866647 5.127153 4.638597 4.612628 4.771401 41 H 3.908484 3.821084 2.739791 3.875014 3.818866 42 H 5.344762 6.099648 5.431096 6.173065 6.106082 43 H 4.865553 5.044486 4.688204 5.085151 5.396689 44 H 2.735433 1.091195 2.189015 2.810152 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002352 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401068 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263911 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155740 3.758945 2.487256 3.722055 1.400473 26 C 3.861004 6.236257 5.758572 10.318911 6.777140 27 C 4.886595 7.252281 6.584914 10.595254 7.417064 28 C 6.136644 8.537549 7.934976 11.942427 8.798405 29 C 6.574807 8.974370 8.560385 12.966988 9.573351 30 C 5.854582 8.179591 7.946958 12.749747 9.092334 31 C 4.506718 6.814233 6.585725 11.490162 7.752054 32 H 6.804143 8.042606 7.147520 9.022904 7.256895 33 H 5.687863 7.593062 7.199478 11.312910 8.078853 34 H 2.488028 4.243595 3.227801 7.126643 3.828785 35 H 2.120851 4.259243 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734784 2.724680 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673666 3.405600 39 H 6.185304 5.879677 4.636446 2.673585 3.405832 40 H 3.776383 4.027540 2.685848 4.597476 2.150748 41 H 4.924710 7.180030 6.336574 9.862510 6.983314 42 H 7.639926 10.041110 9.638479 13.992001 10.646736 43 H 6.488473 8.720474 8.631209 13.624337 9.850675 44 H 3.342558 5.069267 4.941296 9.816943 6.063105 45 H 2.572010 3.923556 3.506240 8.053315 4.429956 46 H 2.756918 4.791081 4.173840 8.553376 5.068230 47 H 2.695010 4.494729 4.395681 9.426610 5.580987 48 H 3.437687 5.711747 5.399017 10.228885 6.520742 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038037 9.086330 9.047955 7.954710 6.739822 27 C 8.738529 9.656445 9.421639 8.214850 7.122596 28 C 10.120446 11.042312 10.789787 9.564621 8.492878 29 C 10.854574 11.875523 11.751701 10.584806 9.432912 30 C 10.305529 11.423898 11.461391 10.390641 9.153060 31 C 8.942640 10.082186 10.175402 9.153648 7.886740 32 H 8.057330 8.513215 8.222674 7.434785 6.917476 33 H 9.090618 10.065553 10.130632 9.236285 8.169422 34 H 5.154206 6.040913 5.872248 4.756076 3.572914 35 H 6.798314 8.069829 8.394565 7.545695 6.169639 36 H 2.924808 4.245396 5.261253 5.280182 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325997 9.129239 8.760775 7.498921 6.507936 42 H 11.933854 12.945194 12.795229 11.608948 10.477298 43 H 11.013732 12.184161 12.307331 11.285682 10.016073 44 H 7.009818 8.170640 8.489943 7.733035 6.498113 45 H 5.365355 6.456638 6.742007 6.029530 4.847063 46 H 6.425020 7.410658 7.279895 6.124859 4.893497 47 H 6.780312 7.933970 8.075644 7.110538 5.798301 48 H 7.825456 8.926260 8.915572 7.805005 6.523218 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532166 5.462002 6.242865 7.012815 7.067959 33 H 3.045914 3.541848 3.909862 3.885642 3.429391 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969867 5.021927 4.066187 36 H 7.287316 8.326279 9.605115 10.008576 9.167330 37 H 8.326599 9.165908 10.529923 11.147991 10.475221 38 H 10.060317 10.675450 12.061567 12.863406 12.365173 39 H 8.191154 8.269029 9.570615 10.685203 10.631343 40 H 5.930247 6.197206 7.547932 8.539872 8.353088 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918369 4.970060 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347299 3.693911 4.799852 5.516137 5.289571 47 H 4.007518 4.730845 5.656449 5.989888 5.435209 48 H 2.667808 3.178177 3.938529 4.280688 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374540 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969844 4.927919 0.000000 35 H 2.796881 7.125157 4.719163 3.514307 0.000000 36 H 7.806043 8.863858 8.517243 5.284330 5.202042 37 H 9.093722 8.522252 9.255431 5.683262 6.805678 38 H 11.009829 9.281910 10.905760 7.064986 8.938923 39 H 9.467061 7.470103 9.522474 5.036788 8.088372 40 H 7.143087 6.522995 7.582689 2.782138 5.628253 41 H 3.371854 5.124212 4.131597 3.185920 4.516425 42 H 3.388285 7.770966 4.647657 6.937097 6.028657 43 H 2.134573 7.861047 3.941255 6.556686 4.534348 44 H 2.800194 5.165191 2.693357 3.631610 2.579423 45 H 4.099315 4.605136 3.798213 2.526679 3.094749 46 H 4.288236 7.320808 6.178266 2.622827 3.062951 47 H 4.441882 8.546471 6.759162 3.892465 2.514694 48 H 3.111376 7.776523 5.647431 3.724582 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304491 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294609 4.960210 4.302440 0.000000 40 H 4.753930 4.298273 4.959765 2.479108 0.000000 41 H 8.256800 8.866039 10.171219 7.448389 5.535036 42 H 11.070790 12.231073 13.937427 11.670316 9.564924 43 H 9.656342 11.097745 13.092238 11.580618 9.260379 44 H 5.955201 7.009383 8.973270 8.261415 6.070404 45 H 4.829186 5.475311 7.278096 6.601202 4.538593 46 H 5.804315 6.860685 8.437839 6.352967 4.008931 47 H 5.388552 6.968597 8.867199 7.527291 5.132913 48 H 6.710734 8.105307 9.917946 8.070445 5.680401 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967394 4.507338 0.000000 45 H 4.552386 7.169372 6.067001 1.778024 0.000000 46 H 3.522398 6.479088 6.126368 4.755357 4.377982 47 H 4.895801 6.910309 6.019846 4.914843 4.848755 48 H 3.518341 5.183179 4.621496 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864683159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000016 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1362 256. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000022 -0.000002967 -0.000001184 2 9 -0.000000963 -0.000001300 -0.000000260 3 9 0.000000994 0.000002810 0.000000862 4 8 0.000000461 0.000000778 0.000000238 5 7 -0.000001877 0.000000629 0.000000841 6 7 -0.000002111 0.000001415 0.000000975 7 7 -0.000002764 0.000002122 0.000001743 8 7 0.000000597 -0.000000725 -0.000000558 9 7 0.000001331 0.000001319 0.000000188 10 6 -0.000002538 0.000002243 0.000001574 11 6 -0.000002633 0.000001162 0.000001302 12 6 -0.000001362 -0.000000273 0.000000295 13 6 -0.000000237 0.000000035 0.000000059 14 6 0.000000589 -0.000001022 -0.000000584 15 6 0.000001785 -0.000000845 -0.000000788 16 6 0.000000533 -0.000001692 -0.000000658 17 6 0.000000045 -0.000002592 -0.000001064 18 6 0.000000470 -0.000001460 -0.000000895 19 6 0.000000877 0.000000895 -0.000000203 20 6 0.000000622 -0.000000886 -0.000000539 21 6 0.000000165 -0.000001472 -0.000000520 22 6 0.000000538 -0.000000929 -0.000000522 23 6 0.000001139 0.000000160 -0.000000111 24 6 0.000001358 0.000000767 0.000000195 25 6 0.000001293 0.000000207 -0.000000292 26 6 -0.000000005 0.000000367 0.000000153 27 6 0.000000531 0.000001391 0.000000385 28 6 0.000000457 0.000001784 0.000000634 29 6 0.000000091 0.000001145 0.000000426 30 6 -0.000000397 0.000000080 0.000000137 31 6 -0.000000571 -0.000000257 0.000000020 32 1 -0.000002767 0.000002897 0.000001922 33 1 -0.000002580 0.000000822 0.000000963 34 1 0.000000463 0.000000556 0.000000087 35 1 0.000000121 -0.000001714 -0.000000753 36 1 0.000000036 -0.000003231 -0.000001328 37 1 -0.000000284 -0.000002251 -0.000000845 38 1 0.000000032 -0.000001255 -0.000000543 39 1 0.000001818 0.000001643 0.000000134 40 1 0.000001520 0.000000612 -0.000000190 41 1 0.000000827 0.000001962 0.000000577 42 1 0.000000100 0.000001447 0.000000580 43 1 -0.000000812 -0.000000466 0.000000041 44 1 -0.000001842 -0.000000892 0.000000115 45 1 -0.000001464 -0.000000558 0.000000164 46 1 0.000002236 -0.000000214 -0.000000694 47 1 0.000002244 -0.000001624 -0.000001277 48 1 0.000001914 -0.000000623 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003231 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000095 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 21 115 DE= 4.73D-11 DEPred=-7.18D-12 R=-6.59D+00 Trust test=-6.59D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00179 0.00227 0.00305 0.00467 0.00604 Eigenvalues --- 0.00728 0.01003 0.01118 0.01560 0.01647 Eigenvalues --- 0.01802 0.01871 0.01944 0.02073 0.02102 Eigenvalues --- 0.02148 0.02153 0.02170 0.02195 0.02204 Eigenvalues --- 0.02207 0.02210 0.02220 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02293 0.02313 0.02433 Eigenvalues --- 0.02508 0.02738 0.02880 0.03678 0.04522 Eigenvalues --- 0.04913 0.05093 0.05214 0.05506 0.05594 Eigenvalues --- 0.05671 0.06020 0.06686 0.07146 0.07804 Eigenvalues --- 0.08105 0.08384 0.08681 0.09410 0.12649 Eigenvalues --- 0.15164 0.15360 0.15544 0.15922 0.15958 Eigenvalues --- 0.15985 0.15991 0.15999 0.16001 0.16008 Eigenvalues --- 0.16026 0.16045 0.16278 0.17847 0.18225 Eigenvalues --- 0.19250 0.19738 0.20852 0.21993 0.22096 Eigenvalues --- 0.22513 0.22876 0.23237 0.23359 0.23896 Eigenvalues --- 0.24099 0.24634 0.24787 0.24858 0.24928 Eigenvalues --- 0.25036 0.25229 0.25884 0.26674 0.26922 Eigenvalues --- 0.27474 0.29346 0.30031 0.30799 0.31225 Eigenvalues --- 0.33371 0.34078 0.34349 0.34446 0.34641 Eigenvalues --- 0.34681 0.34746 0.35004 0.35379 0.35490 Eigenvalues --- 0.35497 0.35546 0.35554 0.35585 0.35661 Eigenvalues --- 0.35753 0.36004 0.36257 0.36698 0.37687 Eigenvalues --- 0.38428 0.39330 0.39851 0.41967 0.42538 Eigenvalues --- 0.42857 0.43659 0.45808 0.45945 0.46207 Eigenvalues --- 0.46545 0.46956 0.47046 0.47335 0.47721 Eigenvalues --- 0.48113 0.49617 0.49999 0.52483 0.52741 Eigenvalues --- 0.53409 0.53642 0.54106 0.56060 0.60040 Eigenvalues --- 0.65118 0.68154 1.29582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.23659245D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79239862D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -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 0.000045 0.000004 NO Predicted change in Energy=-5.304108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962973 7.948293 6.665637 2 9 0 -2.010523 10.803500 2.889478 3 9 0 2.351573 9.527649 -0.056479 4 8 0 1.107001 8.410718 4.443496 5 7 0 1.133770 11.171677 5.057070 6 7 0 2.183359 10.902675 5.859226 7 7 0 2.699769 12.557998 4.411462 8 7 0 -0.483235 7.355960 6.490838 9 7 0 3.712850 4.223806 12.038470 10 6 0 3.095161 11.758125 5.437196 11 6 0 1.460187 12.154671 4.198918 12 6 0 -0.086809 10.393289 5.138229 13 6 0 -0.044896 9.172970 4.183259 14 6 0 -1.330334 8.308388 4.366551 15 6 0 -1.303947 7.079810 3.447383 16 6 0 -1.463457 7.861268 5.799180 17 6 0 -2.194624 7.256398 8.036303 18 6 0 -0.876045 7.013174 7.769882 19 6 0 2.938086 4.697233 11.319827 20 6 0 0.107403 6.424093 8.696800 21 6 0 -0.143060 6.371270 10.074288 22 6 0 0.779550 5.802818 10.938209 23 6 0 1.975705 5.284906 10.427241 24 6 0 2.242346 5.339693 9.054895 25 6 0 1.310083 5.907238 8.199059 26 6 0 0.061690 9.664238 2.744580 27 6 0 1.175932 9.352363 1.966547 28 6 0 1.266812 9.841263 0.672422 29 6 0 0.287965 10.639865 0.103566 30 6 0 -0.828561 10.957012 0.870751 31 6 0 -0.919291 10.467358 2.162878 32 1 0 4.076025 11.811289 5.887863 33 1 0 0.771420 12.538898 3.458889 34 1 0 0.972241 7.973955 5.304228 35 1 0 -2.195430 8.928857 4.119157 36 1 0 -2.751106 7.052113 8.938938 37 1 0 -1.057165 6.791630 10.479494 38 1 0 0.584287 5.765066 12.003820 39 1 0 3.171276 4.936983 8.667243 40 1 0 1.505701 5.947121 7.133798 41 1 0 1.965935 8.735288 2.374543 42 1 0 0.401507 11.001142 -0.911377 43 1 0 -1.627579 11.577918 0.483178 44 1 0 -0.935357 11.038201 4.904218 45 1 0 -0.170915 10.053438 6.171988 46 1 0 -0.416219 6.479055 3.655965 47 1 0 -2.191992 6.465912 3.611647 48 1 0 -1.283475 7.386425 2.399207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828949 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660090 4.226030 4.800652 0.000000 5 N 5.455364 3.836742 5.507653 2.828442 0.000000 6 N 5.988606 5.139833 6.075735 3.061485 1.348129 7 N 7.641814 5.251813 5.409875 4.442731 2.188846 8 N 2.555487 5.214205 7.457863 2.798745 4.385213 9 N 9.343754 12.639360 13.276732 9.055624 10.181577 10 C 7.261190 5.785343 5.975651 4.018128 2.082180 11 C 6.583514 3.947926 5.079785 3.768519 1.345083 12 C 4.072260 2.987613 5.803450 2.416283 1.449927 13 C 4.022090 2.862898 4.883056 1.405567 2.479441 14 C 2.842705 2.978252 5.882706 2.440695 3.840189 15 C 3.723411 3.830976 5.624215 2.928520 5.027617 16 C 1.734033 4.174012 7.184707 2.957537 4.272601 17 C 1.716917 6.253450 9.556129 5.014125 5.939987 18 C 2.539502 6.282671 8.831309 4.117092 5.356478 19 C 8.188612 11.525885 12.373247 8.026629 9.186736 20 C 3.984472 7.575606 9.554488 4.799633 6.069647 21 C 4.696574 8.646015 10.900383 6.117828 7.060218 22 C 6.071607 9.877925 11.714469 7.006402 7.971068 23 C 6.755282 10.156907 11.315941 6.806656 8.012594 24 C 6.293544 9.271054 10.028361 5.655547 7.157065 25 C 4.977579 7.949306 9.074469 4.518065 6.133311 26 C 5.240968 2.369172 3.620518 2.355908 2.961307 27 C 6.417429 3.620924 2.346378 2.650797 3.586504 28 C 7.575820 4.072120 1.344007 4.036459 4.583976 29 C 7.802175 3.615401 2.349706 4.947212 5.053257 30 C 6.869412 2.344325 3.607781 4.795260 4.628400 31 C 5.549520 1.353413 4.062899 3.679245 3.617661 32 H 8.066918 6.859448 6.597268 4.739745 3.123489 33 H 6.730719 3.327918 4.891044 4.257221 2.134191 34 H 4.164133 4.768041 5.749234 0.974567 3.211324 35 H 2.834641 2.249575 6.202396 3.358528 4.122317 36 H 2.452738 7.156629 10.634055 6.077812 6.865273 37 H 4.417632 8.637843 11.406665 6.613496 7.306688 38 H 6.770947 10.732665 12.756612 8.026905 8.819905 39 H 7.120634 9.728804 9.891888 5.845350 7.487068 40 H 4.918629 7.345918 8.076866 3.669605 5.634459 41 H 6.582324 4.511638 2.585811 2.263555 3.718123 42 H 8.834634 4.505935 2.589362 5.990216 6.015617 43 H 7.292479 2.556687 4.508712 5.761354 5.358224 44 H 4.094064 2.295701 6.139559 3.359636 2.079054 45 H 3.531419 3.836877 6.740415 2.705417 2.048341 46 H 4.207463 4.672273 5.544081 2.582969 5.136756 47 H 3.481195 4.401038 6.593434 3.918878 5.940890 48 H 4.619398 3.527798 4.881475 3.307970 5.218758 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482058 6.443331 0.000000 9 N 9.226576 11.342678 7.628482 0.000000 10 C 1.319579 1.359508 5.770108 10.036152 0.000000 11 C 2.201611 1.320761 5.661926 11.376805 2.088952 12 C 2.435769 3.602661 3.348443 10.005661 3.475211 13 C 3.281138 4.363906 2.969611 10.015949 4.256213 14 C 4.615674 5.856870 2.477355 10.048674 5.712441 15 C 5.708992 6.853447 3.164245 10.350449 6.722957 16 C 4.749003 6.427867 1.301753 8.885608 6.008122 17 C 6.099323 8.074745 2.308079 7.753206 7.416383 18 C 5.304600 7.403411 1.381215 6.859984 6.612599 19 C 8.300319 10.467757 6.487943 1.157947 9.191639 20 C 5.693779 7.918919 2.466475 5.385840 6.928465 21 C 6.611551 8.855782 3.731815 4.830907 7.810692 22 C 7.333164 9.587395 4.877088 3.508290 8.431423 23 C 7.243564 9.466348 5.082413 2.596086 8.249625 24 C 6.415805 8.595035 4.250707 3.508462 7.416961 25 C 5.584964 7.778800 2.869286 4.832009 6.711727 26 C 3.966892 4.255796 4.433908 11.371265 4.564701 27 C 4.309447 4.309963 5.216097 11.583683 4.638592 28 C 5.373043 4.838846 6.564553 12.912242 5.451632 29 C 6.065411 5.296602 7.223297 13.976322 6.130127 30 C 5.827478 5.248704 6.683727 13.808636 6.073697 31 C 4.845506 4.745998 5.348101 12.568453 5.338826 32 H 2.099663 2.152073 6.403154 9.774035 1.080750 33 H 3.229925 2.150881 6.134307 12.304551 3.150092 34 H 3.217489 4.979441 1.976960 8.180745 4.341016 35 H 5.108580 6.100744 3.321218 10.943528 6.142666 36 H 6.975701 8.973564 3.350934 7.706435 8.281763 37 H 6.982017 9.175323 4.069059 5.637124 8.205648 38 H 8.167503 10.404955 5.836396 3.487777 9.238063 39 H 6.667115 8.741502 4.893224 3.488136 7.547648 40 H 5.161519 7.248490 2.520733 5.647754 6.258804 41 H 4.109484 4.393251 4.984462 10.807251 4.448880 42 H 7.001840 6.003201 8.298368 14.986522 6.937808 43 H 6.624280 5.926036 7.431449 14.701290 6.846827 44 H 3.264475 3.970734 4.034932 10.905933 4.128854 45 H 2.522227 4.196795 2.734154 9.136950 3.756745 46 H 5.583958 6.872678 2.968157 9.612583 6.585679 47 H 6.624212 7.853823 3.464358 10.531170 7.700269 48 H 6.029484 6.830853 4.169263 11.308440 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340069 1.550130 0.000000 14 C 4.754892 2.547284 1.559951 0.000000 15 C 5.827474 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956881 2.518745 1.506673 2.483359 17 C 7.216387 4.762541 4.810460 3.914174 4.677892 18 C 6.681673 4.355877 4.268418 3.669689 4.344138 19 C 10.416569 8.933488 8.936499 8.922326 9.254561 20 C 7.409486 5.334385 5.286925 4.936467 5.475240 21 C 8.398696 6.367454 6.524062 6.143313 6.765024 22 C 9.285868 7.447334 7.593879 7.342764 7.879350 23 C 9.287165 7.636962 7.628053 7.536796 7.918094 24 C 8.404535 6.804709 6.607445 6.599830 6.859183 25 C 7.419843 5.607552 5.350479 5.236931 5.548559 26 C 3.205176 2.506617 1.523976 2.531176 3.006354 27 C 3.594052 3.568979 2.537009 3.623710 3.675211 28 C 4.222017 4.698985 3.806990 4.768802 4.683464 29 C 4.521134 5.054610 4.348157 5.121300 5.137050 30 C 4.213010 4.367992 3.843130 4.414477 4.679500 31 C 3.557302 3.090506 2.553810 3.112280 3.643268 32 H 3.132580 4.461150 5.181544 6.619171 7.568814 33 H 1.081515 2.856638 3.538440 4.810243 5.840285 34 H 4.351802 2.646190 1.931004 2.508572 3.070570 35 H 4.876040 2.762129 2.165293 1.092967 2.159860 36 H 8.138727 5.719032 5.868398 4.950105 5.679103 37 H 8.633938 6.514802 6.807205 6.304224 7.042338 38 H 10.124759 8.307055 8.553997 8.274185 8.860395 39 H 8.659606 7.269136 6.956542 7.080030 7.201824 40 H 6.866533 5.127066 4.638550 4.612628 4.771453 41 H 3.908491 3.821085 2.739792 3.875014 3.818865 42 H 5.344769 6.099646 5.431096 6.173065 6.106080 43 H 4.865559 5.044484 4.688204 5.085152 5.396687 44 H 2.735431 1.091195 2.189015 2.810155 4.234039 45 H 3.311898 1.091434 2.178566 2.765693 4.189236 46 H 6.002359 4.198434 2.770036 2.164948 1.092005 47 H 6.785667 4.710260 3.502132 2.169575 1.092006 48 H 5.788160 4.239750 2.812234 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939432 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487256 3.722056 1.400473 26 C 3.861004 6.236263 5.758572 10.318899 6.777135 27 C 4.886595 7.252286 6.584916 10.595248 7.417064 28 C 6.136644 8.537553 7.934977 11.942422 8.798405 29 C 6.574807 8.974375 8.560386 12.966978 9.573349 30 C 5.854583 8.179597 7.946957 12.749732 9.092328 31 C 4.506719 6.814240 6.585724 11.490145 7.752047 32 H 6.804145 8.042628 7.147510 9.022801 7.256857 33 H 5.687869 7.593085 7.199474 11.312847 8.078829 34 H 2.488031 4.243602 3.227803 7.126633 3.828781 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734776 2.724680 4.588538 2.160855 38 H 6.861842 5.068294 4.649363 2.673665 3.405601 39 H 6.185303 5.879682 4.636447 2.673585 3.405832 40 H 3.776383 4.027546 2.685850 4.597476 2.150748 41 H 4.924711 7.180034 6.336577 9.862509 6.983316 42 H 7.639926 10.041115 9.638479 13.991993 10.646734 43 H 6.488474 8.720480 8.631207 13.624320 9.850668 44 H 3.342566 5.069294 4.941294 9.816898 6.063087 45 H 2.572015 3.923583 3.506235 8.053265 4.429931 46 H 2.756917 4.791070 4.173851 8.553422 5.068256 47 H 2.695011 4.494714 4.395694 9.426662 5.581017 48 H 3.437686 5.711738 5.399024 10.228920 6.520760 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386967 0.000000 26 C 8.038046 9.086334 9.047944 7.954686 6.739799 27 C 8.738542 9.656455 9.421635 8.214831 7.122577 28 C 10.120458 11.042322 10.789783 9.564604 8.492862 29 C 10.854583 11.875528 11.751694 10.584787 9.432894 30 C 10.305534 11.423899 11.461379 10.390619 9.153039 31 C 8.942644 10.082185 10.175388 9.153622 7.886716 32 H 8.057335 8.513194 8.222589 7.434650 6.917361 33 H 9.090622 10.065539 10.130579 9.236204 8.169351 34 H 5.154218 6.040920 5.872239 4.756050 3.572885 35 H 6.798313 8.069827 8.394562 7.545692 6.169636 36 H 2.924802 4.245393 5.261255 5.280189 4.283855 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326014 9.129254 8.760775 7.498905 6.507918 42 H 11.933864 12.945200 12.795223 11.608931 10.477281 43 H 11.013735 12.184159 12.307317 11.285659 10.016052 44 H 7.009822 8.170630 8.489904 7.732975 6.498058 45 H 5.365360 6.456627 6.741963 6.029459 4.846994 46 H 6.425037 7.410684 7.279936 6.124913 4.893547 47 H 6.780324 7.933994 8.075692 7.110603 5.798361 48 H 7.825468 8.926279 8.915603 7.805044 6.523253 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532174 5.462013 6.242877 7.012826 7.067968 33 H 3.045919 3.541853 3.909866 3.885646 3.429396 34 H 3.199681 3.616851 5.002723 5.884062 5.638903 35 H 2.743144 4.022333 4.969868 5.021928 4.066188 36 H 7.287324 8.326285 9.605120 10.008582 9.167337 37 H 8.326620 9.165934 10.529947 11.148011 10.475238 38 H 10.060327 10.675468 12.061584 12.863418 12.365180 39 H 8.191118 8.268998 9.570586 10.685173 10.631309 40 H 5.930209 6.197170 7.547901 8.539842 8.353057 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380722 2.166416 1.083590 44 H 2.746982 3.991178 4.918364 4.970054 4.035697 45 H 3.457269 4.471156 5.688348 6.113935 5.417754 46 H 3.347299 3.693911 4.799851 5.516136 5.289570 47 H 4.007516 4.730843 5.656445 5.989884 5.435204 48 H 2.667804 3.178173 3.938525 4.280684 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374547 0.000000 33 H 2.971435 4.165303 0.000000 34 H 4.434302 4.969833 4.927911 0.000000 35 H 2.796881 7.125159 4.719168 3.514309 0.000000 36 H 7.806052 8.863890 8.517273 5.284338 5.202042 37 H 9.093739 8.522305 9.255469 5.683288 6.805680 38 H 11.009834 9.281917 10.905763 7.065001 8.938921 39 H 9.467025 7.469914 9.522362 5.036748 8.088367 40 H 7.143052 6.522836 7.582589 2.782080 5.628249 41 H 3.371854 5.124225 4.131600 3.185923 4.516426 42 H 3.388285 7.770978 4.647661 6.937099 6.028658 43 H 2.134574 7.861055 3.941260 6.556686 4.534349 44 H 2.800190 5.165189 2.693354 3.631603 2.579426 45 H 4.099312 4.605134 3.798211 2.526670 3.094748 46 H 4.288235 7.320816 6.178271 2.622845 3.062951 47 H 4.441878 8.546476 6.759165 3.892479 2.514692 48 H 3.111371 7.776527 5.647432 3.724592 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304474 0.000000 38 H 4.709016 2.464096 0.000000 39 H 6.294617 4.960209 4.302439 0.000000 40 H 4.753940 4.298273 4.959764 2.479107 0.000000 41 H 8.256806 8.866068 10.171241 7.448359 5.534998 42 H 11.070795 12.231094 13.937440 11.670288 9.564896 43 H 9.656350 11.097759 13.092242 11.580585 9.260350 44 H 5.955234 7.009416 8.973273 8.261335 6.070329 45 H 4.829219 5.475349 7.278100 6.601110 4.538498 46 H 5.804300 6.860689 8.437860 6.353032 4.008997 47 H 5.388531 6.968589 8.867213 7.527372 5.132994 48 H 6.710722 8.105309 9.917960 8.070493 5.680445 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528763 0.000000 44 H 4.485550 5.967388 4.507333 0.000000 45 H 4.552388 7.169370 6.066998 1.778024 0.000000 46 H 3.522398 6.479087 6.126368 4.755360 4.377986 47 H 4.895800 6.910304 6.019842 4.914845 4.848757 48 H 3.518338 5.183175 4.621492 4.442041 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869604509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000020 -0.000020 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2430 2175. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000139 -0.000002867 -0.000001199 2 9 -0.000001113 -0.000001244 -0.000000300 3 9 0.000000924 0.000002837 0.000000921 4 8 0.000000483 0.000000968 0.000000229 5 7 -0.000002613 0.000000842 0.000000930 6 7 -0.000001789 0.000001468 0.000001363 7 7 -0.000003107 0.000002055 0.000001754 8 7 0.000000629 -0.000000889 -0.000000635 9 7 0.000001244 0.000001235 0.000000121 10 6 -0.000002387 0.000002205 0.000001420 11 6 -0.000002359 0.000001030 0.000000961 12 6 -0.000001025 -0.000000227 0.000000118 13 6 -0.000000190 -0.000000254 0.000000189 14 6 0.000000742 -0.000000884 -0.000000506 15 6 0.000001600 -0.000000985 -0.000000901 16 6 0.000000190 -0.000001506 -0.000000705 17 6 0.000000182 -0.000002578 -0.000001078 18 6 0.000000396 -0.000001478 -0.000000608 19 6 0.000001174 0.000000867 0.000000003 20 6 0.000000535 -0.000000853 -0.000000498 21 6 0.000000258 -0.000001378 -0.000000569 22 6 0.000000267 -0.000000768 -0.000000510 23 6 0.000001024 0.000000155 -0.000000011 24 6 0.000001206 0.000000836 -0.000000314 25 6 0.000001447 0.000000033 -0.000000256 26 6 0.000000150 0.000000359 -0.000000014 27 6 0.000000392 0.000001377 0.000000670 28 6 0.000000569 0.000001829 0.000000406 29 6 0.000000097 0.000001140 0.000000420 30 6 -0.000000508 0.000000045 0.000000287 31 6 -0.000000377 -0.000000253 -0.000000218 32 1 -0.000002763 0.000002883 0.000001983 33 1 -0.000002498 0.000000873 0.000001090 34 1 0.000000503 0.000000521 0.000000031 35 1 0.000000117 -0.000001771 -0.000000694 36 1 0.000000045 -0.000003257 -0.000001317 37 1 -0.000000253 -0.000002175 -0.000000798 38 1 0.000000055 -0.000001208 -0.000000494 39 1 0.000001866 0.000001525 0.000000127 40 1 0.000001536 0.000000552 -0.000000191 41 1 0.000000817 0.000002004 0.000000611 42 1 0.000000115 0.000001432 0.000000563 43 1 -0.000000862 -0.000000486 0.000000039 44 1 -0.000001868 -0.000000944 0.000000174 45 1 -0.000001518 -0.000000582 0.000000190 46 1 0.000002278 -0.000000178 -0.000000684 47 1 0.000002318 -0.000001616 -0.000001286 48 1 0.000001929 -0.000000690 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003257 RMS 0.000001230 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 0.000000074 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 21 116 DE= -6.28D-11 DEPred=-5.30D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00182 0.00264 0.00321 0.00462 0.00540 Eigenvalues --- 0.00728 0.00989 0.01140 0.01569 0.01653 Eigenvalues --- 0.01803 0.01871 0.01941 0.02073 0.02102 Eigenvalues --- 0.02149 0.02153 0.02171 0.02196 0.02204 Eigenvalues --- 0.02209 0.02211 0.02222 0.02233 0.02251 Eigenvalues --- 0.02259 0.02266 0.02290 0.02327 0.02426 Eigenvalues --- 0.02505 0.02793 0.02894 0.03666 0.04533 Eigenvalues --- 0.04909 0.05116 0.05204 0.05489 0.05595 Eigenvalues --- 0.05668 0.06021 0.06678 0.07171 0.07660 Eigenvalues --- 0.07828 0.08382 0.08670 0.09419 0.12618 Eigenvalues --- 0.15205 0.15395 0.15541 0.15927 0.15961 Eigenvalues --- 0.15985 0.15992 0.15999 0.16001 0.16007 Eigenvalues --- 0.16028 0.16079 0.16299 0.17817 0.18194 Eigenvalues --- 0.19136 0.19780 0.20912 0.22001 0.22127 Eigenvalues --- 0.22508 0.22870 0.23247 0.23343 0.23904 Eigenvalues --- 0.24115 0.24644 0.24792 0.24870 0.24930 Eigenvalues --- 0.25036 0.25287 0.25886 0.26687 0.26915 Eigenvalues --- 0.27512 0.29342 0.30081 0.30754 0.31178 Eigenvalues --- 0.33370 0.33930 0.34342 0.34451 0.34643 Eigenvalues --- 0.34661 0.34742 0.35008 0.35379 0.35489 Eigenvalues --- 0.35491 0.35532 0.35552 0.35578 0.35639 Eigenvalues --- 0.35748 0.36006 0.36210 0.36561 0.37299 Eigenvalues --- 0.38602 0.39298 0.39832 0.41950 0.42540 Eigenvalues --- 0.42918 0.43688 0.45811 0.45891 0.46203 Eigenvalues --- 0.46622 0.46972 0.47043 0.47352 0.47722 Eigenvalues --- 0.48118 0.49579 0.49895 0.51473 0.52771 Eigenvalues --- 0.53076 0.53658 0.54120 0.56048 0.60039 Eigenvalues --- 0.65158 0.68245 1.29717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-8.23422297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82303425D-03 Quartic linear search produced a step of -0.15420. Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 -0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 -0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 -0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 -0.00000 0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 -0.00000 -0.00000 -0.00000 1.90416 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0.00000 -0.00000 0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 0.00000 0.00000 -3.11103 D102 0.02612 -0.00000 -0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 -0.00000 0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 -0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 -0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.965765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962973 7.948290 6.665639 2 9 0 -2.010526 10.803495 2.889469 3 9 0 2.351582 9.527650 -0.056471 4 8 0 1.107001 8.410724 4.443500 5 7 0 1.133764 11.171684 5.057071 6 7 0 2.183352 10.902685 5.859231 7 7 0 2.699764 12.558000 4.411459 8 7 0 -0.483233 7.355964 6.490840 9 7 0 3.712849 4.223791 12.038463 10 6 0 3.095156 11.758132 5.437197 11 6 0 1.460183 12.154673 4.198915 12 6 0 -0.086813 10.393294 5.138229 13 6 0 -0.044897 9.172973 4.183261 14 6 0 -1.330334 8.308391 4.366553 15 6 0 -1.303949 7.079812 3.447385 16 6 0 -1.463456 7.861270 5.799182 17 6 0 -2.194623 7.256397 8.036305 18 6 0 -0.876044 7.013176 7.769884 19 6 0 2.938085 4.697223 11.319822 20 6 0 0.107405 6.424094 8.696801 21 6 0 -0.143053 6.371279 10.074289 22 6 0 0.779557 5.802824 10.938210 23 6 0 1.975705 5.284900 10.427238 24 6 0 2.242342 5.339680 9.054891 25 6 0 1.310079 5.907228 8.199056 26 6 0 0.061691 9.664238 2.744580 27 6 0 1.175935 9.352365 1.966551 28 6 0 1.266818 9.841262 0.672425 29 6 0 0.287970 10.639860 0.103565 30 6 0 -0.828558 10.957005 0.870746 31 6 0 -0.919290 10.467354 2.162873 32 1 0 4.076018 11.811297 5.887866 33 1 0 0.771417 12.538898 3.458884 34 1 0 0.972242 7.973962 5.304233 35 1 0 -2.195430 8.928860 4.119160 36 1 0 -2.751105 7.052108 8.938939 37 1 0 -1.057152 6.791648 10.479497 38 1 0 0.584298 5.765079 12.003821 39 1 0 3.171267 4.936960 8.667237 40 1 0 1.505693 5.947104 7.133795 41 1 0 1.965940 8.735294 2.374552 42 1 0 0.401514 11.001135 -0.911379 43 1 0 -1.627578 11.577908 0.483170 44 1 0 -0.935362 11.038203 4.904214 45 1 0 -0.170922 10.053444 6.171988 46 1 0 -0.416218 6.479059 3.655964 47 1 0 -2.191992 6.465912 3.611652 48 1 0 -1.283479 7.386427 2.399208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828955 0.000000 3 F 8.713532 5.416118 0.000000 4 O 4.660090 4.226031 4.800651 0.000000 5 N 5.455365 3.836746 5.507653 2.828442 0.000000 6 N 5.988606 5.139837 6.075735 3.061485 1.348130 7 N 7.641816 5.251817 5.409867 4.442727 2.188846 8 N 2.555487 5.214207 7.457860 2.798744 4.385213 9 N 9.343754 12.639367 13.276724 9.055623 10.181587 10 C 7.261191 5.785346 5.975646 4.018125 2.082180 11 C 6.583516 3.947930 5.079779 3.768516 1.345083 12 C 4.072262 2.987617 5.803449 2.416284 1.449926 13 C 4.022091 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978252 5.882708 2.440696 3.840188 15 C 3.723409 3.830970 5.624217 2.928524 5.027618 16 C 1.734033 4.174015 7.184707 2.957537 4.272601 17 C 1.716917 6.253456 9.556129 5.014124 5.939988 18 C 2.539502 6.282675 8.831307 4.117091 5.356479 19 C 8.188611 11.525891 12.373240 8.026629 9.186744 20 C 3.984472 7.575611 9.554484 4.799631 6.069650 21 C 4.696575 8.646018 10.900376 6.117823 7.060214 22 C 6.071608 9.877930 11.714461 7.006398 7.971067 23 C 6.755281 10.156913 11.315934 6.806654 8.012601 24 C 6.293542 9.271061 10.028357 5.655549 7.157078 25 C 4.977578 7.949312 9.074465 4.518068 6.133323 26 C 5.240970 2.369173 3.620518 2.355908 2.961309 27 C 6.417431 3.620924 2.346378 2.650795 3.586504 28 C 7.575823 4.072120 1.344007 4.036457 4.583977 29 C 7.802179 3.615401 2.349706 4.947211 5.053259 30 C 6.869416 2.344325 3.607781 4.795259 4.628403 31 C 5.549524 1.353413 4.062899 3.679245 3.617664 32 H 8.066917 6.859451 6.597263 4.739742 3.123489 33 H 6.730723 3.327922 4.891039 4.257219 2.134192 34 H 4.164133 4.768043 5.749232 0.974567 3.211324 35 H 2.834642 2.249574 6.202400 3.358529 4.122314 36 H 2.452738 7.156636 10.634055 6.077812 6.865275 37 H 4.417634 8.637844 11.406656 6.613488 7.306677 38 H 6.770948 10.732668 12.756602 8.026900 8.819900 39 H 7.120632 9.728813 9.891885 5.845355 7.487088 40 H 4.918627 7.345925 8.076866 3.669613 5.634478 41 H 6.582324 4.511638 2.585811 2.263552 3.718121 42 H 8.834638 4.505934 2.589361 5.990215 6.015619 43 H 7.292484 2.556686 4.508712 5.761353 5.358227 44 H 4.094067 2.295705 6.139558 3.359636 2.079054 45 H 3.531418 3.836880 6.740414 2.705418 2.048341 46 H 4.207463 4.672267 5.544078 2.582971 5.136757 47 H 3.481191 4.401034 6.593438 3.918880 5.940890 48 H 4.619396 3.527790 4.881482 3.307977 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482057 6.443328 0.000000 9 N 9.226586 11.342688 7.628482 0.000000 10 C 1.319579 1.359508 5.770105 10.036162 0.000000 11 C 2.201611 1.320761 5.661925 11.376814 2.088952 12 C 2.435769 3.602661 3.348444 10.005670 3.475211 13 C 3.281139 4.363903 2.969610 10.015950 4.256211 14 C 4.615673 5.856867 2.477355 10.048674 5.712439 15 C 5.708995 6.853445 3.164246 10.350446 6.722957 16 C 4.749002 6.427866 1.301753 8.885607 6.008120 17 C 6.099322 8.074746 2.308079 7.753205 7.416383 18 C 5.304600 7.403411 1.381216 6.859983 6.612599 19 C 8.300328 10.467765 6.487942 1.157947 9.191648 20 C 5.693781 7.918920 2.466475 5.385839 6.928465 21 C 6.611544 8.855776 3.731814 4.830907 7.810685 22 C 7.333161 9.587391 4.877088 3.508290 8.431419 23 C 7.243571 9.466353 5.082413 2.596086 8.249631 24 C 6.415820 8.595048 4.250708 3.508462 7.416976 25 C 5.584978 7.778811 2.869288 4.832008 6.711739 26 C 3.966893 4.255793 4.433907 11.371265 4.564700 27 C 4.309447 4.309957 5.216095 11.583679 4.638589 28 C 5.373044 4.838841 6.564552 12.912237 5.451629 29 C 6.065413 5.296600 7.223296 13.976320 6.130127 30 C 5.827481 5.248704 6.683727 13.808637 6.073698 31 C 4.845509 4.745998 5.348101 12.568455 5.338828 32 H 2.099663 2.152073 6.403151 9.774046 1.080750 33 H 3.229925 2.150880 6.134306 12.304560 3.150092 34 H 3.217488 4.979436 1.976959 8.180744 4.341012 35 H 5.108577 6.100740 3.321217 10.943527 6.142662 36 H 6.975701 8.973567 3.350934 7.706434 8.281764 37 H 6.982002 9.175311 4.069057 5.637124 8.205633 38 H 8.167495 10.404948 5.836395 3.487778 9.238055 39 H 6.667139 8.741522 4.893225 3.488135 7.547671 40 H 5.161542 7.248508 2.520735 5.647753 6.258824 41 H 4.109482 4.393242 4.984459 10.807244 4.448874 42 H 7.001842 6.003198 8.298367 14.986518 6.937807 43 H 6.624284 5.926038 7.431449 14.701292 6.846830 44 H 3.264475 3.970735 4.034933 10.905942 4.128855 45 H 2.522227 4.196796 2.734155 9.136961 3.756746 46 H 5.583960 6.872674 2.968160 9.612581 6.585677 47 H 6.624213 7.853821 3.464357 10.531163 7.700268 48 H 6.029489 6.830853 4.169265 11.308439 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550131 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956882 2.518745 1.506673 2.483359 17 C 7.216389 4.762544 4.810461 3.914174 4.677892 18 C 6.681673 4.355880 4.268418 3.669689 4.344138 19 C 10.416577 8.933495 8.936500 8.922325 9.254559 20 C 7.409488 5.334389 5.286925 4.936467 5.475240 21 C 8.398692 6.367453 6.524059 6.143312 6.765025 22 C 9.285867 7.447334 7.593877 7.342763 7.879350 23 C 9.287171 7.636969 7.628054 7.536796 7.918093 24 C 8.404546 6.804720 6.607448 6.599830 6.859180 25 C 7.419854 5.607563 5.350483 5.236931 5.548557 26 C 3.205173 2.506617 1.523976 2.531176 3.006354 27 C 3.594047 3.568979 2.537009 3.623711 3.675213 28 C 4.222013 4.698985 3.806990 4.768803 4.683466 29 C 4.521132 5.054612 4.348157 5.121301 5.137049 30 C 4.213010 4.367994 3.843130 4.414477 4.679497 31 C 3.557303 3.090509 2.553811 3.112280 3.643264 32 H 3.132580 4.461150 5.181542 6.619169 7.568814 33 H 1.081515 2.856638 3.538438 4.810241 5.840283 34 H 4.351799 2.646190 1.931004 2.508573 3.070575 35 H 4.876037 2.762125 2.165293 1.092967 2.159861 36 H 8.138731 5.719036 5.868399 4.950106 5.679102 37 H 8.633928 6.514795 6.807200 6.304222 7.042340 38 H 10.124754 8.307053 8.553993 8.274184 8.860395 39 H 8.659623 7.269151 6.956548 7.080030 7.201821 40 H 6.866549 5.127081 4.638557 4.612629 4.771449 41 H 3.908484 3.821083 2.739791 3.875015 3.818869 42 H 5.344767 6.099647 5.431097 6.173066 6.106079 43 H 4.865561 5.044486 4.688205 5.085151 5.396682 44 H 2.735432 1.091195 2.189015 2.810153 4.234037 45 H 3.311899 1.091434 2.178566 2.765690 4.189236 46 H 6.002355 4.198434 2.770035 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239751 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430061 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861005 6.236265 5.758572 10.318898 6.777135 27 C 4.886595 7.252286 6.584914 10.595244 7.417061 28 C 6.136645 8.537554 7.934976 11.942418 8.798402 29 C 6.574809 8.974377 8.560386 12.966976 9.573347 30 C 5.854584 8.179601 7.946958 12.749733 9.092329 31 C 4.506721 6.814244 6.585726 11.490147 7.752049 32 H 6.804143 8.042627 7.147508 9.022809 7.256856 33 H 5.687870 7.593089 7.199476 11.312855 8.078831 34 H 2.488031 4.243601 3.227802 7.126632 3.828779 35 H 2.120851 4.259244 4.328788 9.803534 5.703656 36 H 3.488676 1.079887 2.209991 6.601589 2.936684 37 H 4.818145 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673665 3.405600 39 H 6.185304 5.879680 4.636446 2.673585 3.405832 40 H 3.776383 4.027544 2.685849 4.597475 2.150748 41 H 4.924710 7.180033 6.336574 9.862502 6.983311 42 H 7.639928 10.041117 9.638480 13.991990 10.646733 43 H 6.488476 8.720484 8.631210 13.624322 9.850670 44 H 3.342567 5.069298 4.941298 9.816907 6.063091 45 H 2.572014 3.923585 3.506237 8.053275 4.429936 46 H 2.756918 4.791071 4.173853 8.553421 5.068257 47 H 2.695009 4.494711 4.395692 9.426656 5.581013 48 H 3.437686 5.711738 5.399025 10.228919 6.520760 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038043 9.086331 9.047944 7.954688 6.739801 27 C 8.738537 9.656450 9.421631 8.214829 7.122576 28 C 10.120453 11.042316 10.789779 9.564602 8.492861 29 C 10.854580 11.875525 11.751692 10.584786 9.432894 30 C 10.305533 11.423898 11.461379 10.390621 9.153041 31 C 8.942644 10.082185 10.175390 9.153626 7.886720 32 H 8.057325 8.513188 8.222595 7.434665 6.917373 33 H 9.090620 10.065539 10.130585 9.236215 8.169360 34 H 5.154213 6.040916 5.872238 4.756052 3.572888 35 H 6.798311 8.069826 8.394562 7.545692 6.169636 36 H 2.924805 4.245394 5.261254 5.280186 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129245 8.760769 7.498901 6.507916 42 H 11.933860 12.945196 12.795220 11.608930 10.477281 43 H 11.013735 12.184160 12.307319 11.285662 10.016055 44 H 7.009822 8.170633 8.489912 7.732987 6.498069 45 H 5.365359 6.456629 6.741971 6.029473 4.847008 46 H 6.425039 7.410686 7.279936 6.124910 4.893545 47 H 6.780323 7.933992 8.075686 7.110595 5.798354 48 H 7.825469 8.926279 8.915602 7.805043 6.523252 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532173 5.462009 6.242874 7.012825 7.067969 33 H 3.045918 3.541848 3.909862 3.885645 3.429398 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743145 4.022336 4.969872 5.021932 4.066191 36 H 7.287326 8.326285 9.605121 10.008585 9.167342 37 H 8.326616 9.165926 10.529941 11.148007 10.475236 38 H 10.060324 10.675461 12.061578 12.863413 12.365178 39 H 8.191122 8.268998 9.570586 10.685174 10.631313 40 H 5.930213 6.197173 7.547902 8.539844 8.353060 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991177 4.918365 4.970056 4.035699 45 H 3.457269 4.471156 5.688348 6.113936 5.417755 46 H 3.347295 3.693908 4.799847 5.516129 5.289562 47 H 4.007516 4.730846 5.656449 5.989885 5.435203 48 H 2.667805 3.178179 3.938529 4.280684 3.910521 31 32 33 34 35 31 C 0.000000 32 H 6.374548 0.000000 33 H 2.971436 4.165303 0.000000 34 H 4.434302 4.969829 4.927909 0.000000 35 H 2.796883 7.125155 4.719166 3.514309 0.000000 36 H 7.806057 8.863889 8.517279 5.284337 5.202042 37 H 9.093737 8.522288 9.255461 5.683280 6.805677 38 H 11.009834 9.281906 10.905760 7.064995 8.938920 39 H 9.467030 7.469939 9.522378 5.036754 8.088368 40 H 7.143057 6.522858 7.582604 2.782089 5.628250 41 H 3.371854 5.124218 4.131594 3.185921 4.516428 42 H 3.388285 7.770977 4.647660 6.937098 6.028662 43 H 2.134573 7.861057 3.941263 6.556686 4.534351 44 H 2.800192 5.165190 2.693356 3.631603 2.579421 45 H 4.099314 4.605135 3.798212 2.526671 3.094742 46 H 4.288228 7.320815 6.178266 2.622850 3.062951 47 H 4.441877 8.546475 6.759164 3.892482 2.514694 48 H 3.111366 7.776530 5.647431 3.724599 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304481 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753936 4.298274 4.959764 2.479107 0.000000 41 H 8.256804 8.866058 10.171232 7.448358 5.535000 42 H 11.070799 12.231089 13.937435 11.670288 9.564897 43 H 9.656356 11.097758 13.092242 11.580589 9.260353 44 H 5.955240 7.009411 8.973273 8.261350 6.070343 45 H 4.829222 5.475341 7.278099 6.601129 4.538517 46 H 5.804301 6.860693 8.437862 6.353028 4.008992 47 H 5.388527 6.968591 8.867213 7.527361 5.132983 48 H 6.710721 8.105310 9.917961 8.070491 5.680444 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485548 5.967389 4.507336 0.000000 45 H 4.552386 7.169371 6.066999 1.778024 0.000000 46 H 3.522398 6.479080 6.126359 4.755358 4.377987 47 H 4.895805 6.910306 6.019839 4.914843 4.848755 48 H 3.518348 5.183175 4.621484 4.442038 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867875358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000008 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3312 1988. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3307 1967. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000084 -0.000002803 -0.000001172 2 9 -0.000000975 -0.000001301 -0.000000263 3 9 0.000001001 0.000002811 0.000000850 4 8 0.000000504 0.000000887 0.000000255 5 7 -0.000002109 0.000000752 0.000000895 6 7 -0.000002005 0.000001434 0.000001031 7 7 -0.000002801 0.000002118 0.000001711 8 7 0.000000565 -0.000000971 -0.000000497 9 7 0.000001214 0.000001347 0.000000101 10 6 -0.000002540 0.000002224 0.000001586 11 6 -0.000002575 0.000001058 0.000001239 12 6 -0.000001274 -0.000000360 0.000000175 13 6 -0.000000217 0.000000072 0.000000062 14 6 0.000000625 -0.000001047 -0.000000575 15 6 0.000001833 -0.000000866 -0.000000791 16 6 0.000000373 -0.000001562 -0.000000633 17 6 0.000000132 -0.000002642 -0.000001116 18 6 0.000000513 -0.000001414 -0.000000835 19 6 0.000001384 0.000000635 0.000000220 20 6 0.000000616 -0.000000906 -0.000000495 21 6 0.000000221 -0.000001388 -0.000000686 22 6 0.000000276 -0.000000813 -0.000000469 23 6 0.000000899 0.000000276 -0.000000218 24 6 0.000001349 0.000000807 -0.000000194 25 6 0.000001189 0.000000169 -0.000000258 26 6 -0.000000007 0.000000374 0.000000153 27 6 0.000000538 0.000001391 0.000000425 28 6 0.000000433 0.000001804 0.000000648 29 6 0.000000111 0.000001142 0.000000400 30 6 -0.000000420 0.000000064 0.000000159 31 6 -0.000000540 -0.000000229 0.000000011 32 1 -0.000002751 0.000002907 0.000001936 33 1 -0.000002567 0.000000839 0.000000998 34 1 0.000000439 0.000000479 0.000000078 35 1 0.000000064 -0.000001768 -0.000000773 36 1 0.000000046 -0.000003232 -0.000001334 37 1 -0.000000259 -0.000002225 -0.000000826 38 1 0.000000069 -0.000001258 -0.000000490 39 1 0.000001864 0.000001586 0.000000159 40 1 0.000001529 0.000000597 -0.000000162 41 1 0.000000823 0.000001980 0.000000572 42 1 0.000000093 0.000001440 0.000000578 43 1 -0.000000825 -0.000000477 0.000000031 44 1 -0.000001866 -0.000000892 0.000000106 45 1 -0.000001452 -0.000000559 0.000000179 46 1 0.000002234 -0.000000200 -0.000000701 47 1 0.000002249 -0.000001638 -0.000001273 48 1 0.000001916 -0.000000644 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001229 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 0.000000044 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 21 117 DE= 9.55D-12 DEPred=-8.97D-12 R=-1.07D+00 Trust test=-1.07D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00180 0.00273 0.00312 0.00532 0.00574 Eigenvalues --- 0.00730 0.01004 0.01186 0.01631 0.01691 Eigenvalues --- 0.01802 0.01893 0.01947 0.02075 0.02102 Eigenvalues --- 0.02148 0.02153 0.02172 0.02199 0.02203 Eigenvalues --- 0.02210 0.02212 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02268 0.02298 0.02377 0.02459 Eigenvalues --- 0.02539 0.02771 0.02883 0.03694 0.04543 Eigenvalues --- 0.04904 0.05139 0.05270 0.05509 0.05586 Eigenvalues --- 0.05675 0.06053 0.06683 0.07132 0.07783 Eigenvalues --- 0.07862 0.08382 0.08683 0.09493 0.12684 Eigenvalues --- 0.15086 0.15420 0.15636 0.15908 0.15970 Eigenvalues --- 0.15985 0.15994 0.15999 0.16001 0.16009 Eigenvalues --- 0.16024 0.16050 0.16259 0.17834 0.18128 Eigenvalues --- 0.19246 0.20021 0.21221 0.22019 0.22078 Eigenvalues --- 0.22450 0.22880 0.23214 0.23351 0.23901 Eigenvalues --- 0.24158 0.24659 0.24804 0.24876 0.24936 Eigenvalues --- 0.25034 0.25236 0.25888 0.26682 0.26917 Eigenvalues --- 0.27819 0.29358 0.30187 0.30737 0.31394 Eigenvalues --- 0.33367 0.33825 0.34353 0.34525 0.34643 Eigenvalues --- 0.34723 0.34743 0.35003 0.35379 0.35491 Eigenvalues --- 0.35495 0.35545 0.35552 0.35593 0.35621 Eigenvalues --- 0.35755 0.36004 0.36274 0.36632 0.37813 Eigenvalues --- 0.38481 0.39301 0.39855 0.41952 0.42529 Eigenvalues --- 0.42841 0.43674 0.45818 0.45968 0.46202 Eigenvalues --- 0.46776 0.47023 0.47140 0.47329 0.47682 Eigenvalues --- 0.48120 0.49683 0.50058 0.52059 0.52690 Eigenvalues --- 0.53266 0.53725 0.54140 0.56066 0.60014 Eigenvalues --- 0.65118 0.67743 1.29601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.62642788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80389574D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23918 0.00000 0.00000 0.00000 0.00000 1.23918 D6 -0.88046 0.00000 0.00000 0.00000 0.00000 -0.88045 D7 -2.97873 0.00000 0.00000 0.00000 0.00000 -2.97873 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 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0.00000 0.00694 D86 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D87 -3.11661 0.00000 0.00000 -0.00000 -0.00000 -3.11661 D88 0.01579 0.00000 0.00000 -0.00000 -0.00000 0.01579 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D92 -3.13156 -0.00000 0.00000 -0.00000 -0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 -0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13783 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00420 -0.00000 0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 -0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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=-8.193708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962969 7.948308 6.665644 2 9 0 -2.010520 10.803501 2.889476 3 9 0 2.351575 9.527641 -0.056478 4 8 0 1.107003 8.410719 4.443498 5 7 0 1.133768 11.171682 5.057067 6 7 0 2.183362 10.902683 5.859217 7 7 0 2.699757 12.558011 4.411455 8 7 0 -0.483236 7.355958 6.490838 9 7 0 3.712846 4.223792 12.038467 10 6 0 3.095159 11.758137 5.437184 11 6 0 1.460176 12.154680 4.198917 12 6 0 -0.086808 10.393290 5.138230 13 6 0 -0.044895 9.172970 4.183260 14 6 0 -1.330332 8.308388 4.366553 15 6 0 -1.303945 7.079807 3.447388 16 6 0 -1.463456 7.861271 5.799183 17 6 0 -2.194621 7.256410 8.036308 18 6 0 -0.876045 7.013177 7.769884 19 6 0 2.938082 4.697222 11.319825 20 6 0 0.107402 6.424092 8.696801 21 6 0 -0.143064 6.371261 10.074288 22 6 0 0.779546 5.802806 10.938208 23 6 0 1.975702 5.284898 10.427240 24 6 0 2.242346 5.339693 9.054894 25 6 0 1.310084 5.907240 8.199060 26 6 0 0.061692 9.664237 2.744580 27 6 0 1.175933 9.352360 1.966548 28 6 0 1.266815 9.841258 0.672422 29 6 0 0.287968 10.639860 0.103566 30 6 0 -0.828557 10.957010 0.870750 31 6 0 -0.919288 10.467358 2.162877 32 1 0 4.076025 11.811303 5.887846 33 1 0 0.771403 12.538908 3.458893 34 1 0 0.972242 7.973954 5.304228 35 1 0 -2.195428 8.928856 4.119156 36 1 0 -2.751103 7.052131 8.938945 37 1 0 -1.057169 6.791618 10.479494 38 1 0 0.584280 5.765048 12.003819 39 1 0 3.171277 4.936986 8.667242 40 1 0 1.505704 5.947128 7.133799 41 1 0 1.965936 8.735285 2.374545 42 1 0 0.401511 11.001136 -0.911378 43 1 0 -1.627575 11.577916 0.483176 44 1 0 -0.935359 11.038198 4.904221 45 1 0 -0.170910 10.053438 6.171989 46 1 0 -0.416216 6.479053 3.655972 47 1 0 -2.191989 6.465909 3.611653 48 1 0 -1.283471 7.386420 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828947 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660089 4.226031 4.800651 0.000000 5 N 5.455356 3.836738 5.507655 2.828445 0.000000 6 N 5.988604 5.139830 6.075729 3.061485 1.348130 7 N 7.641806 5.251803 5.409879 4.442738 2.188846 8 N 2.555487 5.214208 7.457862 2.798747 4.385220 9 N 9.343755 12.639364 13.276730 9.055624 10.181589 10 C 7.261186 5.785336 5.975646 4.018131 2.082180 11 C 6.583503 3.947917 5.079794 3.768526 1.345083 12 C 4.072251 2.987614 5.803452 2.416283 1.449927 13 C 4.022087 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840189 15 C 3.723416 3.830980 5.624215 2.928520 5.027619 16 C 1.734033 4.174013 7.184707 2.957539 4.272602 17 C 1.716917 6.253450 9.556128 5.014124 5.939984 18 C 2.539502 6.282673 8.831308 4.117093 5.356481 19 C 8.188613 11.525888 12.373245 8.026630 9.186747 20 C 3.984472 7.575609 9.554487 4.799633 6.069654 21 C 4.696573 8.646020 10.900384 6.117830 7.060230 22 C 6.071607 9.877931 11.714469 7.006404 7.971081 23 C 6.755282 10.156911 11.315939 6.806656 8.012605 24 C 6.293544 9.271055 10.028357 5.655544 7.157071 25 C 4.977580 7.949306 9.074464 4.518063 6.133315 26 C 5.240966 2.369173 3.620518 2.355908 2.961306 27 C 6.417428 3.620924 2.346378 2.650796 3.586505 28 C 7.575819 4.072120 1.344007 4.036458 4.583977 29 C 7.802174 3.615401 2.349706 4.947211 5.053255 30 C 6.869410 2.344325 3.607781 4.795260 4.628397 31 C 5.549518 1.353413 4.062899 3.679246 3.617658 32 H 8.066916 6.859441 6.597259 4.739747 3.123490 33 H 6.730705 3.327908 4.891063 4.257231 2.134192 34 H 4.164132 4.768043 5.749233 0.974567 3.211331 35 H 2.834641 2.249577 6.202395 3.358529 4.122316 36 H 2.452738 7.156628 10.634054 6.077812 6.865268 37 H 4.417631 8.637851 11.406668 6.613500 7.306702 38 H 6.770946 10.732671 12.756613 8.026909 8.819920 39 H 7.120635 9.728803 9.891882 5.845346 7.487072 40 H 4.918631 7.345915 8.076859 3.669600 5.634458 41 H 6.582322 4.511638 2.585811 2.263553 3.718126 42 H 8.834633 4.505934 2.589361 5.990215 6.015615 43 H 7.292478 2.556686 4.508712 5.761354 5.358219 44 H 4.094048 2.295703 6.139564 3.359636 2.079054 45 H 3.531411 3.836881 6.740415 2.705415 2.048342 46 H 4.207468 4.672277 5.544082 2.582969 5.136758 47 H 3.481203 4.401042 6.593434 3.918878 5.940891 48 H 4.619403 3.527804 4.881475 3.307970 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482069 6.443341 0.000000 9 N 9.226593 11.342701 7.628482 0.000000 10 C 1.319579 1.359508 5.770120 10.036176 0.000000 11 C 2.201611 1.320761 5.661933 11.376820 2.088952 12 C 2.435770 3.602661 3.348446 10.005665 3.475212 13 C 3.281138 4.363907 2.969612 10.015950 4.256213 14 C 4.615675 5.856870 2.477354 10.048673 5.712442 15 C 5.708993 6.853449 3.164240 10.350442 6.722958 16 C 4.749007 6.427869 1.301753 8.885608 6.008126 17 C 6.099325 8.074743 2.308079 7.753206 7.416385 18 C 5.304609 7.403418 1.381215 6.859984 6.612609 19 C 8.300336 10.467778 6.487943 1.157946 9.191663 20 C 5.693792 7.918931 2.466475 5.385840 6.928480 21 C 6.611570 8.855799 3.731816 4.830907 7.810714 22 C 7.333185 9.587415 4.877089 3.508290 8.431448 23 C 7.243580 9.466367 5.082413 2.596087 8.249646 24 C 6.415815 8.595049 4.250706 3.508463 7.416977 25 C 5.584973 7.778811 2.869285 4.832009 6.711739 26 C 3.966887 4.255795 4.433909 11.371266 4.564696 27 C 4.309442 4.309966 5.216097 11.583682 4.638589 28 C 5.373037 4.838847 6.564553 12.912241 5.451626 29 C 6.065403 5.296597 7.223298 13.976322 6.130118 30 C 5.827471 5.248695 6.683728 13.808637 6.073687 31 C 4.845500 4.745990 5.348103 12.568454 5.338818 32 H 2.099663 2.152073 6.403168 9.774065 1.080750 33 H 3.229925 2.150880 6.134312 12.304565 3.150092 34 H 3.217495 4.979451 1.976962 8.180745 4.341025 35 H 5.108581 6.100741 3.321218 10.943528 6.142665 36 H 6.975702 8.973559 3.350934 7.706436 8.281764 37 H 6.982038 9.175342 4.069061 5.637124 8.205671 38 H 8.167526 10.404978 5.836397 3.487778 9.238091 39 H 6.667122 8.741515 4.893222 3.488136 7.547660 40 H 5.161521 7.248496 2.520730 5.647754 6.258809 41 H 4.109480 4.393260 4.984461 10.807249 4.448880 42 H 7.001832 6.003195 8.298368 14.986521 6.937797 43 H 6.624273 5.926024 7.431450 14.701291 6.846815 44 H 3.264476 3.970733 4.034930 10.905934 4.128854 45 H 2.522229 4.196796 2.734157 9.136952 3.756746 46 H 5.583958 6.872683 2.968151 9.612574 6.585681 47 H 6.624213 7.853825 3.464352 10.531161 7.700271 48 H 6.029484 6.830856 4.169259 11.308433 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340071 1.550130 0.000000 14 C 4.754892 2.547283 1.559951 0.000000 15 C 5.827477 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956879 2.518745 1.506673 2.483358 17 C 7.216381 4.762536 4.810458 3.914174 4.677893 18 C 6.681675 4.355876 4.268418 3.669688 4.344135 19 C 10.416584 8.933491 8.936500 8.922324 9.254554 20 C 7.409494 5.334386 5.286925 4.936466 5.475235 21 C 8.398707 6.367459 6.524064 6.143314 6.765019 22 C 9.285882 7.447339 7.593881 7.342764 7.879344 23 C 9.287178 7.636965 7.628053 7.536795 7.918088 24 C 8.404544 6.804708 6.607443 6.599828 6.859177 25 C 7.419850 5.607550 5.350477 5.236928 5.548553 26 C 3.205177 2.506617 1.523976 2.531176 3.006356 27 C 3.594060 3.568980 2.537009 3.623709 3.675211 28 C 4.222023 4.698987 3.806990 4.768801 4.683465 29 C 4.521134 5.054612 4.348157 5.121301 5.137053 30 C 4.213005 4.367993 3.843130 4.414478 4.679504 31 C 3.557297 3.090507 2.553811 3.112281 3.643271 32 H 3.132580 4.461151 5.181543 6.619172 7.568815 33 H 1.081515 2.856638 3.538444 4.810243 5.840290 34 H 4.351811 2.646191 1.931004 2.508571 3.070567 35 H 4.876037 2.762129 2.165293 1.092967 2.159861 36 H 8.138719 5.719025 5.868395 4.950105 5.679105 37 H 8.633951 6.514810 6.807210 6.304226 7.042334 38 H 10.124775 8.307062 8.554001 8.274185 8.860389 39 H 8.659614 7.269133 6.956538 7.080026 7.201818 40 H 6.866535 5.127059 4.638544 4.612624 4.771448 41 H 3.908502 3.821085 2.739792 3.875012 3.818863 42 H 5.344769 6.099647 5.431096 6.173065 6.106082 43 H 4.865551 5.044485 4.688204 5.085153 5.396690 44 H 2.735429 1.091195 2.189015 2.810151 4.234037 45 H 3.311898 1.091434 2.178565 2.765693 4.189236 46 H 6.002364 4.198434 2.770036 2.164948 1.092005 47 H 6.785669 4.710259 3.502132 2.169575 1.092006 48 H 5.788164 4.239752 2.812235 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227894 0.000000 21 C 4.715940 3.024192 2.501918 3.721187 1.401069 22 C 5.973100 4.402233 3.774156 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939433 3.765124 2.454940 2.421185 25 C 4.155739 3.758950 2.487257 3.722056 1.400473 26 C 3.861005 6.236262 5.758572 10.318899 6.777135 27 C 4.886595 7.252285 6.584915 10.595247 7.417063 28 C 6.136644 8.537552 7.934977 11.942421 8.798404 29 C 6.574808 8.974374 8.560386 12.966978 9.573349 30 C 5.854583 8.179597 7.946957 12.749733 9.092329 31 C 4.506720 6.814239 6.585724 11.490146 7.752048 32 H 6.804151 8.042633 7.147523 9.022830 7.256876 33 H 5.687868 7.593077 7.199475 11.312860 8.078834 34 H 2.488032 4.243601 3.227803 7.126633 3.828782 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209992 6.601591 2.936684 37 H 4.818148 2.734774 2.724680 4.588538 2.160855 38 H 6.861842 5.068293 4.649363 2.673665 3.405601 39 H 6.185303 5.879683 4.636447 2.673586 3.405832 40 H 3.776381 4.027549 2.685850 4.597476 2.150748 41 H 4.924710 7.180033 6.336576 9.862507 6.983314 42 H 7.639927 10.041114 9.638479 13.991993 10.646734 43 H 6.488475 8.720479 8.631208 13.624321 9.850669 44 H 3.342560 5.069283 4.941289 9.816899 6.063084 45 H 2.572014 3.923578 3.506234 8.053267 4.429931 46 H 2.756917 4.791070 4.173847 8.553413 5.068249 47 H 2.695010 4.494716 4.395690 9.426654 5.581010 48 H 3.437686 5.711740 5.399022 10.228913 6.520755 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386966 0.000000 26 C 8.038048 9.086336 9.047945 7.954684 6.739796 27 C 8.738544 9.656456 9.421634 8.214827 7.122573 28 C 10.120460 11.042323 10.789782 9.564601 8.492858 29 C 10.854585 11.875531 11.751694 10.584784 9.432891 30 C 10.305537 11.423902 11.461380 10.390617 9.153037 31 C 8.942648 10.082188 10.175389 9.153621 7.886715 32 H 8.057361 8.513223 8.222616 7.434670 6.917376 33 H 9.090631 10.065550 10.130590 9.236212 8.169356 34 H 5.154221 6.040923 5.872240 4.756048 3.572883 35 H 6.798314 8.069828 8.394562 7.545690 6.169634 36 H 2.924800 4.245391 5.261256 5.280191 4.283858 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326014 9.129254 8.760773 7.498900 6.507914 42 H 11.933866 12.945202 12.795222 11.608928 10.477278 43 H 11.013739 12.184163 12.307318 11.285657 10.016050 44 H 7.009823 8.170632 8.489904 7.732972 6.498054 45 H 5.365365 6.456631 6.741964 6.029456 4.846990 46 H 6.425030 7.410676 7.279928 6.124904 4.893539 47 H 6.780317 7.933986 8.075683 7.110595 5.798355 48 H 7.825464 8.926273 8.915596 7.805037 6.523246 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532168 5.462006 6.242867 7.012813 7.067956 33 H 3.045926 3.541868 3.909881 3.885655 3.429397 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743143 4.022332 4.969867 5.021928 4.066188 36 H 7.287323 8.326283 9.605118 10.008581 9.167336 37 H 8.326625 9.165937 10.529951 11.148016 10.475244 38 H 10.060331 10.675470 12.061587 12.863421 12.365185 39 H 8.191114 8.268992 9.570581 10.685168 10.631306 40 H 5.930203 6.197164 7.547894 8.539836 8.353052 41 H 2.150820 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918369 4.970060 4.035702 45 H 3.457269 4.471156 5.688348 6.113937 5.417756 46 H 3.347301 3.693912 4.799852 5.516138 5.289573 47 H 4.007517 4.730843 5.656446 5.989886 5.435208 48 H 2.667807 3.178174 3.938526 4.280687 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374538 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969842 4.927921 0.000000 35 H 2.796882 7.125159 4.719164 3.514309 0.000000 36 H 7.806050 8.863893 8.517262 5.284337 5.202042 37 H 9.093745 8.522333 9.255478 5.683292 6.805683 38 H 11.009839 9.281950 10.905776 7.065004 8.938924 39 H 9.467022 7.469930 9.522370 5.036745 8.088365 40 H 7.143047 6.522844 7.582591 2.782074 5.628246 41 H 3.371854 5.124221 4.131618 3.185921 4.516424 42 H 3.388285 7.770964 4.647670 6.937098 6.028658 43 H 2.134574 7.861042 3.941255 6.556686 4.534349 44 H 2.800193 5.165189 2.693352 3.631603 2.579423 45 H 4.099314 4.605136 3.798211 2.526670 3.094750 46 H 4.288238 7.320818 6.178278 2.622840 3.062951 47 H 4.441881 8.546478 6.759168 3.892476 2.514693 48 H 3.111376 7.776527 5.647439 3.724589 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304467 0.000000 38 H 4.709013 2.464095 0.000000 39 H 6.294621 4.960209 4.302439 0.000000 40 H 4.753944 4.298274 4.959764 2.479107 0.000000 41 H 8.256804 8.866070 10.171243 7.448352 5.534991 42 H 11.070795 12.231099 13.937443 11.670283 9.564890 43 H 9.656349 11.097765 13.092247 11.580582 9.260345 44 H 5.955221 7.009419 8.973277 8.261330 6.070321 45 H 4.829212 5.475357 7.278107 6.601105 4.538490 46 H 5.804302 6.860683 8.437851 6.353024 4.008990 47 H 5.388534 6.968582 8.867204 7.527365 5.132990 48 H 6.710724 8.105306 9.917955 8.070485 5.680439 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507338 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522397 6.479089 6.126371 4.755358 4.377984 47 H 4.895799 6.910307 6.019846 4.914842 4.848757 48 H 3.518337 5.183178 4.621497 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867825911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000023 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000047 -0.000002974 -0.000001197 2 9 -0.000001007 -0.000001303 -0.000000242 3 9 0.000000947 0.000002841 0.000000951 4 8 0.000000348 0.000000934 0.000000244 5 7 -0.000002226 0.000000759 0.000001103 6 7 -0.000001995 0.000001430 0.000001193 7 7 -0.000002924 0.000002038 0.000001573 8 7 0.000000661 -0.000000719 -0.000000602 9 7 0.000001332 0.000001210 0.000000181 10 6 -0.000002626 0.000002216 0.000001607 11 6 -0.000002324 0.000001123 0.000000955 12 6 -0.000001163 -0.000000077 0.000000229 13 6 -0.000000024 -0.000000283 0.000000021 14 6 0.000000528 -0.000000951 -0.000000556 15 6 0.000001775 -0.000000898 -0.000000911 16 6 0.000000470 -0.000001555 -0.000000738 17 6 0.000000141 -0.000002605 -0.000001086 18 6 0.000000372 -0.000001462 -0.000000694 19 6 0.000000913 0.000000971 -0.000000191 20 6 0.000000581 -0.000000877 -0.000000497 21 6 0.000000229 -0.000001329 -0.000000525 22 6 0.000000529 -0.000000869 -0.000000471 23 6 0.000001053 0.000000173 -0.000000069 24 6 0.000001336 0.000000704 0.000000009 25 6 0.000001323 0.000000058 -0.000000268 26 6 -0.000000035 0.000000375 0.000000118 27 6 0.000000420 0.000001457 0.000000548 28 6 0.000000633 0.000001792 0.000000406 29 6 0.000000036 0.000001116 0.000000494 30 6 -0.000000508 0.000000060 0.000000216 31 6 -0.000000422 -0.000000314 -0.000000095 32 1 -0.000002788 0.000002886 0.000001953 33 1 -0.000002589 0.000000814 0.000001034 34 1 0.000000506 0.000000512 0.000000077 35 1 0.000000121 -0.000001746 -0.000000752 36 1 0.000000031 -0.000003249 -0.000001325 37 1 -0.000000246 -0.000002174 -0.000000830 38 1 0.000000065 -0.000001187 -0.000000532 39 1 0.000001786 0.000001543 0.000000130 40 1 0.000001498 0.000000544 -0.000000210 41 1 0.000000846 0.000001991 0.000000586 42 1 0.000000111 0.000001445 0.000000544 43 1 -0.000000818 -0.000000496 0.000000028 44 1 -0.000001885 -0.000000900 0.000000144 45 1 -0.000001500 -0.000000600 0.000000164 46 1 0.000002258 -0.000000200 -0.000000669 47 1 0.000002280 -0.000001604 -0.000001263 48 1 0.000001900 -0.000000618 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003249 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000064 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 118 DE= 3.27D-11 DEPred=-8.19D-12 R=-4.00D+00 Trust test=-4.00D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00179 0.00268 0.00351 0.00414 0.00629 Eigenvalues --- 0.00730 0.00987 0.01190 0.01628 0.01686 Eigenvalues --- 0.01802 0.01891 0.01946 0.02073 0.02102 Eigenvalues --- 0.02148 0.02153 0.02172 0.02198 0.02202 Eigenvalues --- 0.02210 0.02212 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02295 0.02378 0.02450 Eigenvalues --- 0.02526 0.02825 0.02897 0.03698 0.04555 Eigenvalues --- 0.04900 0.05124 0.05260 0.05523 0.05608 Eigenvalues --- 0.05681 0.06043 0.06678 0.07177 0.07828 Eigenvalues --- 0.07925 0.08382 0.08673 0.09500 0.12653 Eigenvalues --- 0.15179 0.15433 0.15639 0.15914 0.15975 Eigenvalues --- 0.15985 0.15994 0.15999 0.16001 0.16009 Eigenvalues --- 0.16020 0.16069 0.16278 0.17823 0.18121 Eigenvalues --- 0.19294 0.19982 0.21271 0.22030 0.22118 Eigenvalues --- 0.22676 0.22886 0.23164 0.23338 0.23894 Eigenvalues --- 0.24151 0.24661 0.24798 0.24878 0.24938 Eigenvalues --- 0.25036 0.25372 0.25890 0.26733 0.26951 Eigenvalues --- 0.27803 0.29359 0.30201 0.30795 0.31418 Eigenvalues --- 0.33368 0.33922 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34763 0.34990 0.35378 0.35491 Eigenvalues --- 0.35497 0.35543 0.35554 0.35595 0.35658 Eigenvalues --- 0.35753 0.36009 0.36290 0.36683 0.37855 Eigenvalues --- 0.38840 0.39293 0.39874 0.42028 0.42540 Eigenvalues --- 0.42878 0.43689 0.45814 0.45933 0.46204 Eigenvalues --- 0.46740 0.47029 0.47161 0.47392 0.47720 Eigenvalues --- 0.48113 0.49684 0.50040 0.52364 0.52718 Eigenvalues --- 0.53517 0.53826 0.54145 0.56064 0.60011 Eigenvalues --- 0.65146 0.68113 1.29666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.12753016D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79457361D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 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 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.818039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962968 7.948298 6.665642 2 9 0 -2.010531 10.803489 2.889459 3 9 0 2.351594 9.527655 -0.056461 4 8 0 1.107007 8.410745 4.443513 5 7 0 1.133743 11.171702 5.057081 6 7 0 2.183328 10.902708 5.859246 7 7 0 2.699753 12.558004 4.411457 8 7 0 -0.483231 7.355961 6.490838 9 7 0 3.712844 4.223764 12.038451 10 6 0 3.095137 11.758147 5.437206 11 6 0 1.460170 12.154678 4.198913 12 6 0 -0.086829 10.393306 5.138229 13 6 0 -0.044897 9.172982 4.183265 14 6 0 -1.330328 8.308390 4.366554 15 6 0 -1.303926 7.079808 3.447390 16 6 0 -1.463454 7.861271 5.799183 17 6 0 -2.194618 7.256402 8.036307 18 6 0 -0.876041 7.013176 7.769883 19 6 0 2.938082 4.697201 11.319813 20 6 0 0.107406 6.424090 8.696798 21 6 0 -0.143028 6.371320 10.074293 22 6 0 0.779581 5.802859 10.938211 23 6 0 1.975703 5.284886 10.427232 24 6 0 2.242317 5.339620 9.054877 25 6 0 1.310056 5.907174 8.199045 26 6 0 0.061693 9.664243 2.744582 27 6 0 1.175942 9.352373 1.966558 28 6 0 1.266826 9.841265 0.672430 29 6 0 0.287976 10.639855 0.103564 30 6 0 -0.828557 10.956998 0.870739 31 6 0 -0.919291 10.467352 2.162869 32 1 0 4.075998 11.811313 5.887878 33 1 0 0.771409 12.538901 3.458875 34 1 0 0.972241 7.973972 5.304239 35 1 0 -2.195428 8.928851 4.119154 36 1 0 -2.751099 7.052112 8.938942 37 1 0 -1.057106 6.791731 10.479506 38 1 0 0.584340 5.765149 12.003828 39 1 0 3.171223 4.936862 8.667218 40 1 0 1.505651 5.947017 7.133779 41 1 0 1.965948 8.735308 2.374564 42 1 0 0.401521 11.001127 -0.911381 43 1 0 -1.627579 11.577894 0.483159 44 1 0 -0.935381 11.038208 4.904204 45 1 0 -0.170946 10.053458 6.171988 46 1 0 -0.416186 6.479070 3.655971 47 1 0 -2.191960 6.465895 3.611661 48 1 0 -1.283463 7.386418 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828955 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660087 4.226032 4.800651 0.000000 5 N 5.455351 3.836747 5.507664 2.828438 0.000000 6 N 5.988588 5.139838 6.075745 3.061478 1.348130 7 N 7.641803 5.251816 5.409853 4.442704 2.188846 8 N 2.555487 5.214214 7.457856 2.798744 4.385219 9 N 9.343752 12.639377 13.276715 9.055622 10.181608 10 C 7.261174 5.785346 5.975644 4.018107 2.082181 11 C 6.583505 3.947930 5.079773 3.768500 1.345083 12 C 4.072251 2.987615 5.803453 2.416283 1.449925 13 C 4.022087 2.862901 4.883056 1.405567 2.479441 14 C 2.842708 2.978255 5.882705 2.440697 3.840187 15 C 3.723418 3.830976 5.624211 2.928524 5.027617 16 C 1.734033 4.174019 7.184705 2.957538 4.272599 17 C 1.716917 6.253460 9.556125 5.014121 5.939980 18 C 2.539502 6.282681 8.831302 4.117088 5.356479 19 C 8.188610 11.525901 12.373232 8.026628 9.186763 20 C 3.984471 7.575618 9.554478 4.799629 6.069657 21 C 4.696576 8.646012 10.900356 6.117804 7.060186 22 C 6.071608 9.877927 11.714442 7.006382 7.971048 23 C 6.755280 10.156922 11.315927 6.806653 8.012617 24 C 6.293539 9.271082 10.028363 5.655565 7.157129 25 C 4.977575 7.949334 9.074474 4.518089 6.133375 26 C 5.240968 2.369173 3.620518 2.355908 2.961313 27 C 6.417429 3.620924 2.346378 2.650796 3.586512 28 C 7.575822 4.072120 1.344007 4.036458 4.583987 29 C 7.802178 3.615401 2.349706 4.947211 5.053268 30 C 6.869416 2.344324 3.607781 4.795260 4.628410 31 C 5.549524 1.353413 4.062898 3.679246 3.617668 32 H 8.066899 6.859451 6.597260 4.739722 3.123490 33 H 6.730718 3.327924 4.891030 4.257206 2.134193 34 H 4.164127 4.768046 5.749230 0.974568 3.211332 35 H 2.834643 2.249579 6.202398 3.358529 4.122314 36 H 2.452740 7.156641 10.634052 6.077808 6.865265 37 H 4.417637 8.637826 11.406626 6.613456 7.306618 38 H 6.770950 10.732658 12.756575 8.026875 8.819861 39 H 7.120629 9.728843 9.891903 5.845386 7.487165 40 H 4.918622 7.345959 8.076889 3.669660 5.634566 41 H 6.582321 4.511638 2.585812 2.263552 3.718128 42 H 8.834638 4.505935 2.589361 5.990215 6.015628 43 H 7.292484 2.556685 4.508712 5.761354 5.358233 44 H 4.094059 2.295700 6.139558 3.359635 2.079054 45 H 3.531399 3.836875 6.740419 2.705420 2.048342 46 H 4.207475 4.672267 5.544063 2.582965 5.136749 47 H 3.481202 4.401047 6.593434 3.918877 5.940889 48 H 4.619402 3.527796 4.881482 3.307984 5.218767 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482061 6.443327 0.000000 9 N 9.226608 11.342704 7.628480 0.000000 10 C 1.319579 1.359508 5.770104 10.036181 0.000000 11 C 2.201611 1.320761 5.661927 11.376832 2.088952 12 C 2.435769 3.602659 3.348455 10.005690 3.475210 13 C 3.281136 4.363891 2.969613 10.015954 4.256203 14 C 4.615669 5.856858 2.477353 10.048670 5.712430 15 C 5.708990 6.853430 3.164235 10.350425 6.722944 16 C 4.748997 6.427859 1.301753 8.885605 6.008113 17 C 6.099309 8.074738 2.308080 7.753203 7.416370 18 C 5.304596 7.403407 1.381215 6.859982 6.612593 19 C 8.300347 10.467779 6.487941 1.157946 9.191664 20 C 5.693784 7.918921 2.466475 5.385838 6.928466 21 C 6.611507 8.855742 3.731809 4.830907 7.810646 22 C 7.333134 9.587365 4.877084 3.508291 8.431389 23 C 7.243586 9.466364 5.082412 2.596086 8.249643 24 C 6.415878 8.595095 4.250710 3.508461 7.417030 25 C 5.585036 7.778857 2.869292 4.832007 6.711792 26 C 3.966896 4.255782 4.433908 11.371267 4.564695 27 C 4.309453 4.309942 5.216093 11.583675 4.638583 28 C 5.373053 4.838829 6.564550 12.912233 5.451628 29 C 6.065421 5.296594 7.223296 13.976319 6.130128 30 C 5.827487 5.248702 6.683728 13.808640 6.073700 31 C 4.845512 4.745993 5.348105 12.568460 5.338827 32 H 2.099663 2.152073 6.403148 9.774064 1.080750 33 H 3.229926 2.150880 6.134312 12.304579 3.150092 34 H 3.217494 4.979428 1.976956 8.180744 4.341008 35 H 5.108576 6.100737 3.321218 10.943527 6.142659 36 H 6.975686 8.973558 3.350934 7.706430 8.281751 37 H 6.981931 9.175244 4.069049 5.637126 8.205559 38 H 8.167445 10.404900 5.836390 3.487779 9.238000 39 H 6.667231 8.741601 4.893230 3.488133 7.547761 40 H 5.161643 7.248591 2.520744 5.647753 6.258918 41 H 4.109487 4.393223 4.984455 10.807237 4.448865 42 H 7.001851 6.003194 8.298366 14.986516 6.937810 43 H 6.624289 5.926039 7.431451 14.701297 6.846833 44 H 3.264477 3.970740 4.034947 10.905967 4.128859 45 H 2.522230 4.196800 2.734169 9.136988 3.756750 46 H 5.583948 6.872646 2.968148 9.612557 6.585654 47 H 6.624205 7.853809 3.464337 10.531127 7.700255 48 H 6.029492 6.830844 4.169257 11.308422 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525461 0.000000 13 C 3.340058 1.550131 0.000000 14 C 4.754884 2.547282 1.559951 0.000000 15 C 5.827463 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956883 2.518746 1.506673 2.483357 17 C 7.216383 4.762541 4.810459 3.914175 4.677893 18 C 6.681673 4.355885 4.268418 3.669687 4.344131 19 C 10.416593 8.933514 8.936504 8.922322 9.254539 20 C 7.409493 5.334400 5.286927 4.936465 5.475228 21 C 8.398664 6.367437 6.524044 6.143306 6.765019 22 C 9.285847 7.447326 7.593866 7.342757 7.879341 23 C 9.287184 7.636986 7.628057 7.536793 7.918075 24 C 8.404592 6.804763 6.607467 6.599830 6.859155 25 C 7.419899 5.607608 5.350504 5.236932 5.548532 26 C 3.205165 2.506618 1.523977 2.531176 3.006353 27 C 3.594038 3.568981 2.537009 3.623709 3.675209 28 C 4.222007 4.698988 3.806991 4.768801 4.683462 29 C 4.521130 5.054614 4.348158 5.121301 5.137048 30 C 4.213010 4.367994 3.843131 4.414478 4.679498 31 C 3.557301 3.090509 2.553812 3.112281 3.643267 32 H 3.132580 4.461149 5.181533 6.619159 7.568799 33 H 1.081515 2.856638 3.538433 4.810239 5.840278 34 H 4.351796 2.646199 1.931005 2.508568 3.070563 35 H 4.876036 2.762125 2.165293 1.092967 2.159861 36 H 8.138725 5.719032 5.868397 4.950107 5.679104 37 H 8.633871 6.514754 6.807171 6.304212 7.042341 38 H 10.124715 8.307030 8.553974 8.274176 8.860390 39 H 8.659695 7.269212 6.956578 7.080033 7.201790 40 H 6.866627 5.127153 4.638598 4.612635 4.771416 41 H 3.908472 3.821086 2.739791 3.875012 3.818863 42 H 5.344766 6.099649 5.431097 6.173065 6.106077 43 H 4.865564 5.044486 4.688205 5.085152 5.396684 44 H 2.735435 1.091195 2.189014 2.810153 4.234037 45 H 3.311902 1.091435 2.178565 2.765686 4.189233 46 H 6.002336 4.198429 2.770028 2.164947 1.092005 47 H 6.785660 4.710259 3.502132 2.169576 1.092006 48 H 5.788157 4.239755 2.812241 2.173169 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608747 5.702041 0.000000 20 C 3.595729 2.535411 1.474233 4.227892 0.000000 21 C 4.715935 3.024199 2.501918 3.721187 1.401068 22 C 5.973096 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539946 4.939426 3.765123 2.454939 2.421185 25 C 4.155742 3.758942 2.487256 3.722055 1.400474 26 C 3.861006 6.236264 5.758572 10.318900 6.777135 27 C 4.886594 7.252284 6.584911 10.595241 7.417058 28 C 6.136644 8.537552 7.934973 11.942414 8.798399 29 C 6.574809 8.974377 8.560385 12.966975 9.573347 30 C 5.854585 8.179602 7.946959 12.749736 9.092331 31 C 4.506723 6.814245 6.585728 11.490152 7.752052 32 H 6.804134 8.042612 7.147500 9.022824 7.256854 33 H 5.687871 7.593089 7.199480 11.312871 8.078840 34 H 2.488027 4.243596 3.227797 7.126632 3.828777 35 H 2.120852 4.259246 4.328789 9.803534 5.703657 36 H 3.488676 1.079887 2.209991 6.601586 2.936682 37 H 4.818139 2.734790 2.724680 4.588540 2.160855 38 H 6.861837 5.068300 4.649363 2.673666 3.405600 39 H 6.185307 5.879674 4.636446 2.673584 3.405832 40 H 3.776387 4.027536 2.685848 4.597475 2.150748 41 H 4.924708 7.180028 6.336568 9.862496 6.983305 42 H 7.639928 10.041117 9.638478 13.991988 10.646731 43 H 6.488477 8.720486 8.631211 13.624326 9.850673 44 H 3.342571 5.069301 4.941308 9.816930 6.063107 45 H 2.572012 3.923577 3.506243 8.053301 4.429951 46 H 2.756919 4.791076 4.173848 8.553399 5.068245 47 H 2.695003 4.494708 4.395676 9.426622 5.580990 48 H 3.437686 5.711738 5.399019 10.228903 6.520751 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417321 2.792009 2.407311 1.386966 0.000000 26 C 8.038029 9.086320 9.047945 7.954704 6.739818 27 C 8.738519 9.656433 9.421628 8.214841 7.122589 28 C 10.120436 11.042300 10.789776 9.564612 8.492872 29 C 10.854565 11.875512 11.751691 10.584798 9.432908 30 C 10.305522 11.423889 11.461382 10.390636 9.153057 31 C 8.942633 10.082177 10.175394 9.153643 7.886738 32 H 8.057281 8.513152 8.222605 7.434722 6.917427 33 H 9.090599 10.065525 10.130600 9.236257 8.169404 34 H 5.154196 6.040902 5.872238 4.756069 3.572909 35 H 6.798308 8.069823 8.394562 7.545696 6.169641 36 H 2.924813 4.245399 5.261251 5.280177 4.283843 37 H 1.084657 2.135813 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397764 3.875780 3.392079 2.145280 1.083807 41 H 8.325985 9.129226 8.760763 7.498910 6.507927 42 H 11.933846 12.945183 12.795218 11.608940 10.477293 43 H 11.013726 12.184152 12.307323 11.285677 10.016071 44 H 7.009813 8.170631 8.489934 7.733030 6.498114 45 H 5.365343 6.456623 6.741995 6.029524 4.847061 46 H 6.425035 7.410677 7.279917 6.124881 4.893516 47 H 6.780315 7.933977 8.075655 7.110548 5.798308 48 H 7.825464 8.926271 8.915588 7.805023 6.523234 26 27 28 29 30 26 C 0.000000 27 C 1.394322 0.000000 28 C 2.403643 1.386378 0.000000 29 C 2.824536 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382188 1.391325 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384768 32 H 5.532167 5.462002 6.242871 7.012826 7.067970 33 H 3.045910 3.541838 3.909853 3.885640 3.429396 34 H 3.199681 3.616849 5.002721 5.884061 5.638904 35 H 2.743145 4.022334 4.969870 5.021931 4.066191 36 H 7.287326 8.326283 9.605119 10.008586 9.167344 37 H 8.326589 9.165897 10.529912 11.147981 10.475212 38 H 10.060304 10.675437 12.061554 12.863393 12.365162 39 H 8.191149 8.269022 9.570608 10.685196 10.631338 40 H 5.930247 6.197203 7.547929 8.539871 8.353089 41 H 2.150819 1.082288 2.146899 3.405927 3.873842 42 H 3.907533 3.405973 2.145342 1.083293 2.165871 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746980 3.991176 4.918363 4.970054 4.035696 45 H 3.457270 4.471159 5.688352 6.113938 5.417755 46 H 3.347287 3.693894 4.799834 5.516120 5.289556 47 H 4.007519 4.730843 5.656448 5.989889 5.435211 48 H 2.667810 3.178181 3.938530 4.280686 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374547 0.000000 33 H 2.971434 4.165303 0.000000 34 H 4.434303 4.969823 4.927908 0.000000 35 H 2.796885 7.125151 4.719169 3.514307 0.000000 36 H 7.806059 8.863873 8.517279 5.284331 5.202046 37 H 9.093714 8.522207 9.255414 5.683250 6.805670 38 H 11.009818 9.281843 10.905729 7.064974 8.938915 39 H 9.467058 7.470035 9.522443 5.036783 8.088375 40 H 7.143089 6.522954 7.582675 2.782138 5.628258 41 H 3.371854 5.124207 4.131582 3.185919 4.516426 42 H 3.388285 7.770979 4.647656 6.937097 6.028661 43 H 2.134573 7.861061 3.941265 6.556686 4.534351 44 H 2.800189 5.165194 2.693360 3.631611 2.579421 45 H 4.099313 4.605140 3.798215 2.526684 3.094737 46 H 4.288224 7.320789 6.178251 2.622832 3.062951 47 H 4.441885 8.546459 6.759164 3.892464 2.514699 48 H 3.111371 7.776524 5.647430 3.724594 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304506 0.000000 38 H 4.709029 2.464097 0.000000 39 H 6.294602 4.960210 4.302440 0.000000 40 H 4.753922 4.298274 4.959765 2.479108 0.000000 41 H 8.256799 8.866026 10.171204 7.448380 5.535030 42 H 11.070799 12.231064 13.937414 11.670309 9.564922 43 H 9.656359 11.097737 13.092227 11.580615 9.260381 44 H 5.955242 7.009378 8.973258 8.261410 6.070410 45 H 4.829213 5.475295 7.278077 6.601199 4.538599 46 H 5.804307 6.860697 8.437858 6.352992 4.008951 47 H 5.388526 6.968597 8.867206 7.527305 5.132920 48 H 6.710722 8.105310 9.917956 8.070468 5.680419 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528765 0.000000 44 H 4.485548 5.967388 4.507332 0.000000 45 H 4.552391 7.169373 6.066998 1.778024 0.000000 46 H 3.522382 6.479070 6.126355 4.755354 4.377983 47 H 4.895798 6.910310 6.019850 4.914846 4.848750 48 H 3.518349 5.183176 4.621487 4.442040 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868910584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000035 0.000012 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000080 -0.000002870 -0.000001222 2 9 -0.000000878 -0.000001440 -0.000000320 3 9 0.000001141 0.000002776 0.000000788 4 8 0.000000407 0.000000623 0.000000154 5 7 -0.000000975 0.000000777 0.000000409 6 7 -0.000002326 0.000001197 0.000001170 7 7 -0.000002883 0.000002334 0.000001590 8 7 0.000000605 -0.000000992 -0.000000425 9 7 0.000001464 0.000001201 0.000000349 10 6 -0.000002813 0.000002126 0.000001675 11 6 -0.000002527 0.000001467 0.000001279 12 6 -0.000002138 -0.000000436 0.000000579 13 6 -0.000000024 0.000000339 -0.000000209 14 6 0.000000141 -0.000001514 -0.000000713 15 6 0.000002056 -0.000000739 -0.000000842 16 6 0.000000504 -0.000001274 -0.000000957 17 6 0.000000218 -0.000002517 -0.000001150 18 6 0.000000515 -0.000001571 -0.000000567 19 6 0.000001010 0.000000835 -0.000000090 20 6 0.000000763 -0.000000921 -0.000000688 21 6 0.000000142 -0.000001352 -0.000000676 22 6 0.000000412 -0.000000900 -0.000000280 23 6 0.000000975 0.000000262 -0.000000362 24 6 0.000001661 0.000000593 0.000000193 25 6 0.000000794 0.000000417 -0.000000284 26 6 -0.000000202 0.000000384 0.000000357 27 6 0.000000493 0.000001548 0.000000215 28 6 0.000000469 0.000001727 0.000000918 29 6 -0.000000089 0.000001133 0.000000480 30 6 -0.000000384 0.000000136 -0.000000063 31 6 -0.000000518 -0.000000369 0.000000375 32 1 -0.000002803 0.000002917 0.000001901 33 1 -0.000002557 0.000000613 0.000001022 34 1 0.000000512 0.000000638 0.000000163 35 1 0.000000169 -0.000001742 -0.000000737 36 1 0.000000047 -0.000003206 -0.000001349 37 1 -0.000000237 -0.000002277 -0.000000881 38 1 0.000000084 -0.000001262 -0.000000562 39 1 0.000001773 0.000001617 0.000000146 40 1 0.000001498 0.000000596 -0.000000150 41 1 0.000000888 0.000001924 0.000000565 42 1 0.000000082 0.000001462 0.000000553 43 1 -0.000000767 -0.000000480 0.000000004 44 1 -0.000001691 -0.000000859 0.000000216 45 1 -0.000001331 -0.000000491 0.000000133 46 1 0.000002155 -0.000000271 -0.000000719 47 1 0.000002193 -0.000001593 -0.000001278 48 1 0.000001890 -0.000000566 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003206 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000090 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 21 119 DE= 2.73D-11 DEPred=-4.82D-11 R=-5.66D-01 Trust test=-5.66D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00182 0.00272 0.00345 0.00520 0.00626 Eigenvalues --- 0.00730 0.00998 0.01193 0.01627 0.01682 Eigenvalues --- 0.01802 0.01890 0.01946 0.02074 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02199 0.02203 Eigenvalues --- 0.02210 0.02212 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02296 0.02378 0.02453 Eigenvalues --- 0.02528 0.02819 0.02900 0.03698 0.04552 Eigenvalues --- 0.04904 0.05138 0.05257 0.05520 0.05608 Eigenvalues --- 0.05681 0.06041 0.06680 0.07173 0.07802 Eigenvalues --- 0.07896 0.08383 0.08678 0.09510 0.12657 Eigenvalues --- 0.15176 0.15433 0.15651 0.15918 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16025 0.16071 0.16290 0.17832 0.18158 Eigenvalues --- 0.19271 0.19971 0.21264 0.22031 0.22115 Eigenvalues --- 0.22648 0.22889 0.23172 0.23352 0.23892 Eigenvalues --- 0.24149 0.24662 0.24800 0.24876 0.24937 Eigenvalues --- 0.25036 0.25351 0.25891 0.26727 0.26938 Eigenvalues --- 0.27802 0.29367 0.30203 0.30794 0.31454 Eigenvalues --- 0.33371 0.33939 0.34380 0.34530 0.34643 Eigenvalues --- 0.34719 0.34804 0.34994 0.35379 0.35491 Eigenvalues --- 0.35496 0.35540 0.35553 0.35595 0.35656 Eigenvalues --- 0.35750 0.36009 0.36329 0.36683 0.37776 Eigenvalues --- 0.38805 0.39261 0.39872 0.42021 0.42540 Eigenvalues --- 0.42854 0.43688 0.45815 0.45938 0.46209 Eigenvalues --- 0.46751 0.47030 0.47165 0.47384 0.47753 Eigenvalues --- 0.48117 0.49661 0.50040 0.52280 0.52719 Eigenvalues --- 0.53478 0.53850 0.54161 0.56065 0.60022 Eigenvalues --- 0.65189 0.68185 1.29709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-9.99955790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81765218D-03 Quartic linear search produced a step of -0.70349. Iteration 1 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53980 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61897 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 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0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A59 2.10173 -0.00000 -0.00000 0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 -0.00000 0.00000 2.08374 A65 2.09467 -0.00000 -0.00000 0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 -0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 -0.00000 0.00000 -0.00000 2.08791 A70 2.09496 0.00000 0.00000 -0.00000 0.00000 2.09496 A71 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 -0.00000 0.00000 2.06788 A73 2.07380 0.00000 -0.00000 0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 -0.00000 0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 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0.00420 D101 -3.11103 -0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 0.00000 0.00000 0.00000 0.02612 D103 0.00056 0.00000 -0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 -0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 -0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 -0.00000 -0.00000 0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 0.00000 -0.00000 -3.13627 D113 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.617915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962962 7.948328 6.665653 2 9 0 -2.010527 10.803488 2.889464 3 9 0 2.351589 9.527649 -0.056467 4 8 0 1.107007 8.410733 4.443507 5 7 0 1.133754 11.171698 5.057065 6 7 0 2.183346 10.902709 5.859223 7 7 0 2.699745 12.558020 4.411443 8 7 0 -0.483233 7.355959 6.490841 9 7 0 3.712837 4.223750 12.038452 10 6 0 3.095144 11.758159 5.437183 11 6 0 1.460166 12.154685 4.198904 12 6 0 -0.086817 10.393300 5.138228 13 6 0 -0.044895 9.172976 4.183263 14 6 0 -1.330328 8.308388 4.366556 15 6 0 -1.303931 7.079804 3.447396 16 6 0 -1.463452 7.861276 5.799187 17 6 0 -2.194614 7.256430 8.036318 18 6 0 -0.876041 7.013185 7.769889 19 6 0 2.938076 4.697190 11.319815 20 6 0 0.107404 6.424092 8.696803 21 6 0 -0.143052 6.371274 10.074292 22 6 0 0.779555 5.802809 10.938209 23 6 0 1.975699 5.284878 10.427234 24 6 0 2.242333 5.339659 9.054886 25 6 0 1.310074 5.907217 8.199055 26 6 0 0.061693 9.664238 2.744581 27 6 0 1.175940 9.352366 1.966554 28 6 0 1.266823 9.841260 0.672427 29 6 0 0.287973 10.639853 0.103564 30 6 0 -0.828557 10.956997 0.870742 31 6 0 -0.919290 10.467349 2.162871 32 1 0 4.076007 11.811332 5.887849 33 1 0 0.771396 12.538904 3.458872 34 1 0 0.972244 7.973966 5.304236 35 1 0 -2.195427 8.928850 4.119154 36 1 0 -2.751094 7.052156 8.938957 37 1 0 -1.057147 6.791649 10.479503 38 1 0 0.584298 5.765062 12.003821 39 1 0 3.171254 4.936934 8.667230 40 1 0 1.505686 5.947095 7.133793 41 1 0 1.965946 8.735298 2.374558 42 1 0 0.401518 11.001126 -0.911381 43 1 0 -1.627578 11.577896 0.483164 44 1 0 -0.935372 11.038202 4.904213 45 1 0 -0.170921 10.053452 6.171988 46 1 0 -0.416201 6.479054 3.655988 47 1 0 -2.191974 6.465903 3.611659 48 1 0 -1.283452 7.386411 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828941 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660085 4.226031 4.800651 0.000000 5 N 5.455342 3.836741 5.507651 2.828443 0.000000 6 N 5.988587 5.139833 6.075728 3.061486 1.348130 7 N 7.641792 5.251806 5.409859 4.442728 2.188846 8 N 2.555487 5.214211 7.457862 2.798748 4.385228 9 N 9.343754 12.639376 13.276724 9.055626 10.181621 10 C 7.261170 5.785339 5.975637 4.018126 2.082180 11 C 6.583490 3.947920 5.079777 3.768517 1.345083 12 C 4.072238 2.987616 5.803450 2.416283 1.449926 13 C 4.022082 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723425 3.830978 5.624218 2.928521 5.027618 16 C 1.734033 4.174013 7.184708 2.957538 4.272601 17 C 1.716917 6.253448 9.556127 5.014121 5.939975 18 C 2.539502 6.282675 8.831307 4.117091 5.356484 19 C 8.188612 11.525899 12.373241 8.026632 9.186776 20 C 3.984472 7.575614 9.554484 4.799633 6.069666 21 C 4.696575 8.646024 10.900377 6.117825 7.060231 22 C 6.071608 9.877937 11.714462 7.006400 7.971090 23 C 6.755282 10.156920 11.315935 6.806658 8.012630 24 C 6.293543 9.271066 10.028357 5.655553 7.157108 25 C 4.977579 7.949315 9.074466 4.518072 6.133347 26 C 5.240963 2.369173 3.620518 2.355908 2.961306 27 C 6.417426 3.620924 2.346378 2.650796 3.586503 28 C 7.575819 4.072120 1.344007 4.036458 4.583975 29 C 7.802173 3.615401 2.349706 4.947211 5.053254 30 C 6.869408 2.344324 3.607781 4.795260 4.628398 31 C 5.549514 1.353413 4.062899 3.679246 3.617659 32 H 8.066899 6.859444 6.597251 4.739742 3.123490 33 H 6.730695 3.327911 4.891040 4.257221 2.134192 34 H 4.164127 4.768044 5.749232 0.974567 3.211334 35 H 2.834641 2.249576 6.202397 3.358529 4.122316 36 H 2.452738 7.156626 10.634054 6.077808 6.865257 37 H 4.417634 8.637851 11.406658 6.613490 7.306690 38 H 6.770948 10.732677 12.756603 8.026902 8.819922 39 H 7.120633 9.728817 9.891886 5.845360 7.487121 40 H 4.918628 7.345926 8.076866 3.669618 5.634501 41 H 6.582321 4.511638 2.585811 2.263553 3.718122 42 H 8.834633 4.505935 2.589361 5.990215 6.015614 43 H 7.292475 2.556685 4.508712 5.761354 5.358221 44 H 4.094034 2.295705 6.139563 3.359636 2.079055 45 H 3.531394 3.836882 6.740413 2.705415 2.048341 46 H 4.207474 4.672276 5.544089 2.582970 5.136758 47 H 3.481219 4.401038 6.593437 3.918879 5.940890 48 H 4.619413 3.527803 4.881477 3.307968 5.218758 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482078 6.443345 0.000000 9 N 9.226630 11.342737 7.628481 0.000000 10 C 1.319579 1.359508 5.770125 10.036215 0.000000 11 C 2.201611 1.320761 5.661938 11.376852 2.088952 12 C 2.435769 3.602661 3.348455 10.005689 3.475211 13 C 3.281139 4.363902 2.969615 10.015957 4.256210 14 C 4.615675 5.856866 2.477354 10.048670 5.712439 15 C 5.708994 6.853442 3.164232 10.350423 6.722955 16 C 4.749005 6.427865 1.301753 8.885606 6.008123 17 C 6.099314 8.074735 2.308079 7.753206 7.416374 18 C 5.304610 7.403419 1.381215 6.859983 6.612610 19 C 8.300370 10.467810 6.487942 1.157947 9.191698 20 C 5.693804 7.918941 2.466475 5.385839 6.928491 21 C 6.611568 8.855799 3.731815 4.830907 7.810712 22 C 7.333192 9.587423 4.877088 3.508290 8.431455 23 C 7.243609 9.466393 5.082412 2.596086 8.249675 24 C 6.415860 8.595087 4.250706 3.508461 7.417021 25 C 5.585012 7.778842 2.869285 4.832008 6.711776 26 C 3.966890 4.255787 4.433911 11.371271 4.564694 27 C 4.309443 4.309951 5.216097 11.583681 4.638582 28 C 5.373038 4.838831 6.564554 12.912240 5.451620 29 C 6.065405 5.296587 7.223298 13.976324 6.130115 30 C 5.827474 5.248691 6.683730 13.808643 6.073687 31 C 4.845504 4.745988 5.348105 12.568462 5.338819 32 H 2.099663 2.152073 6.403173 9.774109 1.080750 33 H 3.229925 2.150880 6.134318 12.304594 3.150092 34 H 3.217501 4.979448 1.976962 8.180748 4.341025 35 H 5.108581 6.100739 3.321219 10.943529 6.142664 36 H 6.975688 8.973549 3.350934 7.706435 8.281750 37 H 6.982020 9.175328 4.069060 5.637124 8.205653 38 H 8.167525 10.404980 5.836396 3.487778 9.238089 39 H 6.667183 8.741568 4.893222 3.488135 7.547722 40 H 5.161575 7.248538 2.520730 5.647753 6.258860 41 H 4.109479 4.393241 4.984461 10.807245 4.448870 42 H 7.001833 6.003184 8.298369 14.986522 6.937794 43 H 6.624276 5.926023 7.431452 14.701299 6.846817 44 H 3.264476 3.970736 4.034939 10.905960 4.128856 45 H 2.522227 4.196797 2.734169 9.136980 3.756746 46 H 5.583960 6.872675 2.968139 9.612547 6.585677 47 H 6.624214 7.853819 3.464345 10.531139 7.700268 48 H 6.029483 6.830846 4.169252 11.308412 6.893005 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518744 1.506673 2.483358 17 C 7.216375 4.762530 4.810455 3.914174 4.677897 18 C 6.681678 4.355880 4.268418 3.669688 4.344131 19 C 10.416612 8.933513 8.936506 8.922322 9.254536 20 C 7.409505 5.334397 5.286928 4.936465 5.475226 21 C 8.398710 6.367463 6.524063 6.143313 6.765013 22 C 9.285892 7.447348 7.593882 7.342763 7.879335 23 C 9.287202 7.636985 7.628059 7.536793 7.918073 24 C 8.404577 6.804736 6.607454 6.599826 6.859157 25 C 7.419878 5.607576 5.350487 5.236926 5.548536 26 C 3.205169 2.506618 1.523976 2.531176 3.006356 27 C 3.594045 3.568979 2.537009 3.623711 3.675213 28 C 4.222008 4.698986 3.806990 4.768803 4.683468 29 C 4.521124 5.054612 4.348157 5.121302 5.137054 30 C 4.213000 4.367993 3.843130 4.414478 4.679503 31 C 3.557294 3.090509 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181541 6.619170 7.568812 33 H 1.081515 2.856638 3.538438 4.810239 5.840282 34 H 4.351809 2.646195 1.931005 2.508570 3.070563 35 H 4.876035 2.762129 2.165293 1.092967 2.159861 36 H 8.138711 5.719017 5.868392 4.950106 5.679110 37 H 8.633941 6.514803 6.807203 6.304225 7.042334 38 H 10.124779 8.307066 8.553999 8.274184 8.860382 39 H 8.659659 7.269169 6.956553 7.080024 7.201794 40 H 6.866572 5.127093 4.638560 4.612622 4.771425 41 H 3.908485 3.821083 2.739791 3.875014 3.818867 42 H 5.344759 6.099647 5.431097 6.173066 6.106084 43 H 4.865550 5.044486 4.688204 5.085152 5.396689 44 H 2.735433 1.091195 2.189015 2.810151 4.234037 45 H 3.311900 1.091434 2.178565 2.765693 4.189236 46 H 6.002357 4.198434 2.770037 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788155 4.239751 2.812233 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758949 2.487256 3.722055 1.400474 26 C 3.861005 6.236260 5.758572 10.318903 6.777137 27 C 4.886595 7.252284 6.584914 10.595247 7.417062 28 C 6.136645 8.537552 7.934976 11.942420 8.798404 29 C 6.574808 8.974374 8.560386 12.966980 9.573349 30 C 5.854583 8.179596 7.946958 12.749738 9.092331 31 C 4.506720 6.814238 6.585725 11.490153 7.752052 32 H 6.804147 8.042621 7.147522 9.022868 7.256885 33 H 5.687866 7.593073 7.199478 11.312886 8.078845 34 H 2.488030 4.243598 3.227801 7.126636 3.828782 35 H 2.120851 4.259244 4.328790 9.803535 5.703658 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818148 2.734777 2.724681 4.588538 2.160856 38 H 6.861842 5.068294 4.649363 2.673666 3.405601 39 H 6.185302 5.879682 4.636446 2.673585 3.405832 40 H 3.776380 4.027546 2.685849 4.597475 2.150748 41 H 4.924711 7.180031 6.336574 9.862504 6.983312 42 H 7.639927 10.041114 9.638480 13.991994 10.646734 43 H 6.488475 8.720478 8.631209 13.624328 9.850672 44 H 3.342559 5.069277 4.941294 9.816923 6.063096 45 H 2.572013 3.923569 3.506239 8.053293 4.429945 46 H 2.756914 4.791070 4.173839 8.553388 5.068234 47 H 2.695012 4.494724 4.395688 9.426633 5.581002 48 H 3.437687 5.711743 5.399018 10.228893 6.520746 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038047 9.086336 9.047948 7.954692 6.739803 27 C 8.738539 9.656452 9.421634 8.214832 7.122578 28 C 10.120455 11.042318 10.789782 9.564604 8.492862 29 C 10.854583 11.875529 11.751696 10.584789 9.432896 30 C 10.305538 11.423903 11.461384 10.390624 9.153043 31 C 8.942648 10.082191 10.175395 9.153630 7.886722 32 H 8.057356 8.513229 8.222646 7.434718 6.917415 33 H 9.090635 10.065561 10.130612 9.236241 8.169380 34 H 5.154215 6.040919 5.872242 4.756056 3.572892 35 H 6.798316 8.069830 8.394564 7.545691 6.169635 36 H 2.924802 4.245393 5.261256 5.280189 4.283856 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326007 9.129246 8.760770 7.498903 6.507917 42 H 11.933863 12.945200 12.795223 11.608931 10.477282 43 H 11.013740 12.184166 12.307324 11.285665 10.016056 44 H 7.009829 8.170644 8.489925 7.732999 6.498078 45 H 5.365370 6.456643 6.741988 6.029489 4.847021 46 H 6.425018 7.410660 7.279905 6.124877 4.893514 47 H 6.780314 7.933979 8.075666 7.110571 5.798334 48 H 7.825458 8.926263 8.915580 7.805016 6.523229 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462001 6.242862 7.012812 7.067957 33 H 3.045915 3.541849 3.909860 3.885639 3.429388 34 H 3.199681 3.616850 5.002722 5.884061 5.638904 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287321 8.326282 9.605118 10.008580 9.167335 37 H 8.326620 9.165929 10.529944 11.148011 10.475241 38 H 10.060329 10.675463 12.061581 12.863418 12.365185 39 H 8.191126 8.269001 9.570587 10.685175 10.631316 40 H 5.930215 6.197174 7.547902 8.539844 8.353060 41 H 2.150819 1.082289 2.146898 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918368 4.970059 4.035702 45 H 3.457270 4.471155 5.688348 6.113936 5.417756 46 H 3.347304 3.693917 4.799858 5.516143 5.289575 47 H 4.007516 4.730844 5.656448 5.989886 5.435205 48 H 2.667805 3.178174 3.938527 4.280688 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374539 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434303 4.969842 4.927917 0.000000 35 H 2.796882 7.125157 4.719163 3.514308 0.000000 36 H 7.806049 8.863878 8.517257 5.284333 5.202043 37 H 9.093743 8.522310 9.255473 5.683282 6.805685 38 H 11.009840 9.281946 10.905782 7.064998 8.938926 39 H 9.467034 7.469999 9.522408 5.036758 8.088365 40 H 7.143058 6.522898 7.582623 2.782093 5.628245 41 H 3.371854 5.124213 4.131598 3.185920 4.516426 42 H 3.388285 7.770961 4.647654 6.937098 6.028659 43 H 2.134573 7.861044 3.941251 6.556686 4.534349 44 H 2.800195 5.165191 2.693358 3.631606 2.579422 45 H 4.099315 4.605136 3.798214 2.526674 3.094750 46 H 4.288239 7.320815 6.178270 2.622835 3.062951 47 H 4.441878 8.546476 6.759161 3.892473 2.514692 48 H 3.111374 7.776521 5.647429 3.724583 2.483747 36 37 38 39 40 36 H 0.000000 37 H 2.304474 0.000000 38 H 4.709017 2.464095 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753940 4.298274 4.959765 2.479107 0.000000 41 H 8.256802 8.866059 10.171233 7.448360 5.535001 42 H 11.070795 12.231093 13.937440 11.670289 9.564897 43 H 9.656348 11.097764 13.092249 11.580592 9.260353 44 H 5.955214 7.009415 8.973284 8.261365 6.070351 45 H 4.829202 5.475349 7.278113 6.601146 4.538529 46 H 5.804303 6.860677 8.437837 6.352992 4.008960 47 H 5.388545 6.968588 8.867201 7.527334 5.132960 48 H 6.710730 8.105305 9.917947 8.070460 5.680416 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552384 7.169371 6.067001 1.778024 0.000000 46 H 3.522404 6.479094 6.126373 4.755358 4.377983 47 H 4.895802 6.910307 6.019842 4.914841 4.848757 48 H 3.518337 5.183180 4.621496 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867738071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000026 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000044 -0.000003 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2263 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2392 573. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000065 -0.000002882 -0.000001224 2 9 -0.000000979 -0.000001323 -0.000000257 3 9 0.000001005 0.000002810 0.000000869 4 8 0.000000383 0.000000888 0.000000213 5 7 -0.000001942 0.000000726 0.000000958 6 7 -0.000002087 0.000001405 0.000001053 7 7 -0.000002810 0.000002133 0.000001619 8 7 0.000000597 -0.000000859 -0.000000444 9 7 0.000001287 0.000001291 0.000000171 10 6 -0.000002614 0.000002200 0.000001643 11 6 -0.000002494 0.000001200 0.000001167 12 6 -0.000001450 -0.000000253 0.000000216 13 6 -0.000000005 -0.000000073 -0.000000080 14 6 0.000000499 -0.000001127 -0.000000590 15 6 0.000001884 -0.000000875 -0.000000845 16 6 0.000000381 -0.000001492 -0.000000782 17 6 0.000000224 -0.000002689 -0.000001190 18 6 0.000000475 -0.000001462 -0.000000654 19 6 0.000001243 0.000000719 0.000000091 20 6 0.000000639 -0.000000911 -0.000000540 21 6 0.000000272 -0.000001327 -0.000000681 22 6 0.000000378 -0.000000866 -0.000000439 23 6 0.000000881 0.000000291 -0.000000195 24 6 0.000001424 0.000000739 -0.000000093 25 6 0.000001064 0.000000155 -0.000000241 26 6 -0.000000091 0.000000377 0.000000211 27 6 0.000000420 0.000001464 0.000000475 28 6 0.000000541 0.000001775 0.000000608 29 6 0.000000041 0.000001128 0.000000457 30 6 -0.000000475 0.000000087 0.000000143 31 6 -0.000000394 -0.000000322 0.000000088 32 1 -0.000002778 0.000002902 0.000001924 33 1 -0.000002592 0.000000773 0.000001030 34 1 0.000000464 0.000000532 0.000000071 35 1 0.000000125 -0.000001711 -0.000000742 36 1 0.000000039 -0.000003215 -0.000001330 37 1 -0.000000260 -0.000002203 -0.000000840 38 1 0.000000081 -0.000001229 -0.000000529 39 1 0.000001820 0.000001578 0.000000154 40 1 0.000001514 0.000000585 -0.000000168 41 1 0.000000849 0.000001971 0.000000559 42 1 0.000000095 0.000001447 0.000000550 43 1 -0.000000804 -0.000000484 0.000000009 44 1 -0.000001789 -0.000000861 0.000000127 45 1 -0.000001455 -0.000000575 0.000000166 46 1 0.000002210 -0.000000191 -0.000000717 47 1 0.000002239 -0.000001634 -0.000001241 48 1 0.000001881 -0.000000610 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003215 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000027 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 21 120 DE= -5.46D-11 DEPred=-2.62D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.03013704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 0.00000 0.00000 1.91243 A22 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23919 0.00000 0.00000 -0.00000 -0.00000 1.23919 D6 -0.88045 0.00000 0.00000 -0.00000 -0.00000 -0.88045 D7 -2.97872 0.00000 0.00000 -0.00000 -0.00000 -2.97873 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00000 -0.00000 3.08486 D10 -0.00736 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 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.173197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962969 7.948301 6.665641 2 9 0 -2.010526 10.803495 2.889470 3 9 0 2.351582 9.527650 -0.056472 4 8 0 1.107004 8.410729 4.443502 5 7 0 1.133759 11.171689 5.057072 6 7 0 2.183349 10.902691 5.859230 7 7 0 2.699758 12.558006 4.411457 8 7 0 -0.483233 7.355960 6.490838 9 7 0 3.712845 4.223783 12.038462 10 6 0 3.095151 11.758139 5.437195 11 6 0 1.460176 12.154678 4.198915 12 6 0 -0.086816 10.393296 5.138229 13 6 0 -0.044896 9.172975 4.183261 14 6 0 -1.330331 8.308389 4.366553 15 6 0 -1.303938 7.079808 3.447387 16 6 0 -1.463455 7.861270 5.799182 17 6 0 -2.194620 7.256404 8.036307 18 6 0 -0.876043 7.013176 7.769883 19 6 0 2.938082 4.697215 11.319821 20 6 0 0.107404 6.424092 8.696800 21 6 0 -0.143049 6.371287 10.074290 22 6 0 0.779560 5.802829 10.938210 23 6 0 1.975703 5.284895 10.427238 24 6 0 2.242334 5.339664 9.054888 25 6 0 1.310073 5.907213 8.199054 26 6 0 0.061692 9.664240 2.744581 27 6 0 1.175936 9.352366 1.966551 28 6 0 1.266818 9.841263 0.672425 29 6 0 0.287970 10.639860 0.103565 30 6 0 -0.828559 10.957005 0.870746 31 6 0 -0.919290 10.467355 2.162874 32 1 0 4.076015 11.811305 5.887862 33 1 0 0.771409 12.538903 3.458885 34 1 0 0.972242 7.973961 5.304232 35 1 0 -2.195428 8.928854 4.119155 36 1 0 -2.751102 7.052120 8.938942 37 1 0 -1.057143 6.791666 10.479499 38 1 0 0.584305 5.765092 12.003823 39 1 0 3.171255 4.936935 8.667234 40 1 0 1.505683 5.947082 7.133791 41 1 0 1.965941 8.735295 2.374552 42 1 0 0.401513 11.001135 -0.911379 43 1 0 -1.627579 11.577908 0.483170 44 1 0 -0.935367 11.038202 4.904214 45 1 0 -0.170924 10.053446 6.171988 46 1 0 -0.416206 6.479059 3.655971 47 1 0 -2.191979 6.465905 3.611654 48 1 0 -1.283467 7.386420 2.399210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828949 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660088 4.226031 4.800651 0.000000 5 N 5.455356 3.836743 5.507657 2.828442 0.000000 6 N 5.988598 5.139834 6.075736 3.061483 1.348130 7 N 7.641807 5.251811 5.409867 4.442724 2.188846 8 N 2.555487 5.214209 7.457861 2.798746 4.385218 9 N 9.343754 12.639369 13.276727 9.055624 10.181595 10 C 7.261182 5.785342 5.975646 4.018122 2.082180 11 C 6.583506 3.947925 5.079783 3.768515 1.345083 12 C 4.072253 2.987615 5.803451 2.416283 1.449926 13 C 4.022088 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882706 2.440696 3.840188 15 C 3.723415 3.830977 5.624214 2.928522 5.027618 16 C 1.734033 4.174014 7.184706 2.957538 4.272601 17 C 1.716917 6.253453 9.556127 5.014123 5.939983 18 C 2.539502 6.282675 8.831306 4.117091 5.356480 19 C 8.188612 11.525892 12.373242 8.026630 9.186752 20 C 3.984472 7.575611 9.554485 4.799632 6.069654 21 C 4.696574 8.646015 10.900373 6.117820 7.060210 22 C 6.071608 9.877928 11.714460 7.006396 7.971066 23 C 6.755281 10.156914 11.315937 6.806656 8.012608 24 C 6.293542 9.271065 10.028362 5.655554 7.157093 25 C 4.977578 7.949317 9.074470 4.518074 6.133338 26 C 5.240967 2.369173 3.620518 2.355908 2.961309 27 C 6.417428 3.620924 2.346378 2.650796 3.586507 28 C 7.575820 4.072120 1.344007 4.036458 4.583980 29 C 7.802175 3.615401 2.349706 4.947211 5.053260 30 C 6.869412 2.344325 3.607781 4.795260 4.628402 31 C 5.549520 1.353413 4.062899 3.679245 3.617662 32 H 8.066910 6.859447 6.597261 4.739738 3.123490 33 H 6.730713 3.327917 4.891045 4.257219 2.134192 34 H 4.164130 4.768043 5.749232 0.974567 3.211329 35 H 2.834642 2.249577 6.202396 3.358529 4.122316 36 H 2.452739 7.156632 10.634054 6.077810 6.865268 37 H 4.417634 8.637838 11.406651 6.613483 7.306666 38 H 6.770948 10.732664 12.756599 8.026896 8.819894 39 H 7.120632 9.728819 9.891894 5.845364 7.487109 40 H 4.918627 7.345933 8.076874 3.669626 5.634501 41 H 6.582322 4.511638 2.585811 2.263553 3.718125 42 H 8.834635 4.505935 2.589361 5.990215 6.015620 43 H 7.292480 2.556686 4.508712 5.761354 5.358226 44 H 4.094056 2.295702 6.139560 3.359636 2.079054 45 H 3.531408 3.836878 6.740416 2.705417 2.048341 46 H 4.207468 4.672273 5.544077 2.582968 5.136755 47 H 3.481201 4.401041 6.593434 3.918878 5.940890 48 H 4.619402 3.527800 4.881477 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482064 6.443333 0.000000 9 N 9.226597 11.342699 7.628482 0.000000 10 C 1.319579 1.359508 5.770111 10.036174 0.000000 11 C 2.201611 1.320761 5.661929 11.376823 2.088952 12 C 2.435769 3.602660 3.348449 10.005675 3.475211 13 C 3.281138 4.363901 2.969612 10.015952 4.256209 14 C 4.615673 5.856866 2.477354 10.048673 5.712437 15 C 5.708992 6.853442 3.164239 10.350437 6.722953 16 C 4.749002 6.427865 1.301753 8.885607 6.008120 17 C 6.099318 8.074742 2.308079 7.753205 7.416379 18 C 5.304602 7.403413 1.381215 6.859983 6.612601 19 C 8.300338 10.467776 6.487943 1.157946 9.191660 20 C 5.693787 7.918925 2.466475 5.385839 6.928472 21 C 6.611542 8.855773 3.731813 4.830907 7.810683 22 C 7.333161 9.587391 4.877087 3.508290 8.431420 23 C 7.243580 9.466363 5.082413 2.596086 8.249642 24 C 6.415839 8.595066 4.250708 3.508462 7.416996 25 C 5.584997 7.778828 2.869288 4.832008 6.711759 26 C 3.966892 4.255790 4.433909 11.371267 4.564697 27 C 4.309447 4.309956 5.216096 11.583681 4.638587 28 C 5.373044 4.838839 6.564552 12.912240 5.451628 29 C 6.065412 5.296597 7.223297 13.976322 6.130124 30 C 5.827479 5.248700 6.683728 13.808639 6.073695 31 C 4.845506 4.745993 5.348103 12.568457 5.338824 32 H 2.099663 2.152073 6.403157 9.774060 1.080750 33 H 3.229925 2.150880 6.134311 12.304569 3.150092 34 H 3.217493 4.979440 1.976959 8.180746 4.341016 35 H 5.108579 6.100740 3.321218 10.943528 6.142663 36 H 6.975696 8.973560 3.350934 7.706434 8.281758 37 H 6.981991 9.175299 4.069056 5.637125 8.205622 38 H 8.167490 10.404943 5.836394 3.487778 9.238050 39 H 6.667165 8.741548 4.893226 3.488135 7.547699 40 H 5.161570 7.248533 2.520736 5.647754 6.258852 41 H 4.109484 4.393243 4.984459 10.807247 4.448874 42 H 7.001841 6.003196 8.298367 14.986521 6.937805 43 H 6.624281 5.926033 7.431450 14.701294 6.846825 44 H 3.264476 3.970736 4.034937 10.905947 4.128856 45 H 2.522228 4.196797 2.734161 9.136966 3.756747 46 H 5.583956 6.872670 2.968151 9.612569 6.585672 47 H 6.624211 7.853819 3.464349 10.531152 7.700265 48 H 6.029487 6.830850 4.169259 11.308430 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956881 2.518745 1.506673 2.483358 17 C 7.216383 4.762539 4.810459 3.914174 4.677893 18 C 6.681674 4.355880 4.268418 3.669688 4.344134 19 C 10.416585 8.933500 8.936502 8.922324 9.254550 20 C 7.409492 5.334391 5.286926 4.936466 5.475234 21 C 8.398688 6.367449 6.524056 6.143311 6.765020 22 C 9.285866 7.447333 7.593875 7.342762 7.879344 23 C 9.287178 7.636973 7.628055 7.536795 7.918085 24 C 8.404562 6.804730 6.607454 6.599830 6.859170 25 C 7.419869 5.607574 5.350489 5.236931 5.548547 26 C 3.205172 2.506617 1.523976 2.531176 3.006355 27 C 3.594049 3.568980 2.537009 3.623710 3.675211 28 C 4.222015 4.698987 3.806990 4.768801 4.683464 29 C 4.521132 5.054612 4.348157 5.121300 5.137051 30 C 4.213008 4.367993 3.843130 4.414477 4.679501 31 C 3.557300 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181540 6.619167 7.568809 33 H 1.081515 2.856638 3.538439 4.810241 5.840284 34 H 4.351803 2.646193 1.931004 2.508570 3.070566 35 H 4.876038 2.762127 2.165293 1.092967 2.159861 36 H 8.138723 5.719029 5.868397 4.950106 5.679104 37 H 8.633917 6.514786 6.807194 6.304220 7.042338 38 H 10.124748 8.307048 8.553990 8.274182 8.860391 39 H 8.659645 7.269165 6.956556 7.080030 7.201809 40 H 6.866572 5.127098 4.638567 4.612630 4.771437 41 H 3.908488 3.821085 2.739791 3.875013 3.818864 42 H 5.344768 6.099647 5.431097 6.173065 6.106080 43 H 4.865558 5.044485 4.688204 5.085152 5.396687 44 H 2.735432 1.091195 2.189015 2.810153 4.234038 45 H 3.311899 1.091434 2.178565 2.765691 4.189235 46 H 6.002354 4.198433 2.770034 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539946 4.939430 3.765124 2.454939 2.421185 25 C 4.155741 3.758946 2.487256 3.722055 1.400473 26 C 3.861005 6.236263 5.758572 10.318900 6.777136 27 C 4.886595 7.252285 6.584914 10.595247 7.417062 28 C 6.136644 8.537553 7.934976 11.942420 8.798403 29 C 6.574808 8.974375 8.560385 12.966978 9.573348 30 C 5.854584 8.179598 7.946958 12.749735 9.092330 31 C 4.506720 6.814241 6.585725 11.490149 7.752050 32 H 6.804143 8.042624 7.147511 9.022823 7.256864 33 H 5.687869 7.593083 7.199476 11.312862 8.078835 34 H 2.488030 4.243599 3.227801 7.126634 3.828781 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734781 2.724680 4.588539 2.160855 38 H 6.861840 5.068296 4.649363 2.673666 3.405600 39 H 6.185305 5.879679 4.636446 2.673585 3.405832 40 H 3.776384 4.027543 2.685849 4.597476 2.150748 41 H 4.924710 7.180032 6.336574 9.862505 6.983312 42 H 7.639927 10.041115 9.638479 13.991992 10.646733 43 H 6.488475 8.720481 8.631209 13.624324 9.850670 44 H 3.342565 5.069292 4.941297 9.816911 6.063093 45 H 2.572013 3.923579 3.506238 8.053280 4.429939 46 H 2.756917 4.791071 4.173848 8.553409 5.068249 47 H 2.695008 4.494713 4.395687 9.426645 5.581006 48 H 3.437686 5.711739 5.399022 10.228910 6.520754 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038040 9.086330 9.047946 7.954693 6.739806 27 C 8.738534 9.656448 9.421633 8.214835 7.122582 28 C 10.120451 11.042315 10.789781 9.564608 8.492866 29 C 10.854577 11.875524 11.751694 10.584791 9.432899 30 C 10.305530 11.423896 11.461381 10.390625 9.153046 31 C 8.942641 10.082183 10.175391 9.153630 7.886725 32 H 8.057324 8.513190 8.222607 7.434687 6.917394 33 H 9.090616 10.065538 10.130592 9.236229 8.169374 34 H 5.154211 6.040915 5.872240 4.756058 3.572894 35 H 6.798312 8.069826 8.394562 7.545693 6.169637 36 H 2.924806 4.245394 5.261254 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129244 8.760771 7.498907 6.507921 42 H 11.933858 12.945195 12.795222 11.608935 10.477286 43 H 11.013733 12.184158 12.307320 11.285666 10.016059 44 H 7.009819 8.170631 8.489916 7.732996 6.498078 45 H 5.365355 6.456627 6.741976 6.029484 4.847019 46 H 6.425033 7.410678 7.279925 6.124897 4.893531 47 H 6.780319 7.933986 8.075676 7.110580 5.798340 48 H 7.825465 8.926273 8.915594 7.805033 6.523242 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532169 5.462006 6.242871 7.012821 7.067965 33 H 3.045918 3.541852 3.909866 3.885646 3.429396 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287324 8.326284 9.605119 10.008583 9.167338 37 H 8.326610 9.165921 10.529935 11.148001 10.475230 38 H 10.060320 10.675457 12.061574 12.863410 12.365175 39 H 8.191130 8.269007 9.570594 10.685181 10.631320 40 H 5.930223 6.197182 7.547911 8.539852 8.353068 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918366 4.970056 4.035699 45 H 3.457269 4.471157 5.688349 6.113937 5.417755 46 H 3.347297 3.693908 4.799848 5.516133 5.289567 47 H 4.007517 4.730843 5.656447 5.989886 5.435207 48 H 2.667807 3.178176 3.938527 4.280686 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971434 4.165303 0.000000 34 H 4.434302 4.969833 4.927913 0.000000 35 H 2.796882 7.125156 4.719167 3.514308 0.000000 36 H 7.806053 8.863885 8.517271 5.284335 5.202043 37 H 9.093731 8.522278 9.255450 5.683275 6.805677 38 H 11.009830 9.281902 10.905755 7.064993 8.938920 39 H 9.467037 7.469970 9.522398 5.036762 8.088370 40 H 7.143065 6.522887 7.582625 2.782101 5.628252 41 H 3.371854 5.124217 4.131599 3.185921 4.516426 42 H 3.388285 7.770973 4.647662 6.937098 6.028659 43 H 2.134573 7.861052 3.941260 6.556686 4.534350 44 H 2.800191 5.165191 2.693355 3.631605 2.579423 45 H 4.099313 4.605137 3.798212 2.526675 3.094745 46 H 4.288233 7.320808 6.178267 2.622839 3.062951 47 H 4.441881 8.546471 6.759165 3.892473 2.514694 48 H 3.111373 7.776525 5.647433 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304484 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753934 4.298274 4.959765 2.479107 0.000000 41 H 8.256803 8.866053 10.171229 7.448367 5.535010 42 H 11.070796 12.231084 13.937432 11.670296 9.564905 43 H 9.656352 11.097752 13.092238 11.580596 9.260361 44 H 5.955232 7.009401 8.973268 8.261363 6.070358 45 H 4.829214 5.475331 7.278094 6.601143 4.538535 46 H 5.804302 6.860689 8.437855 6.353013 4.008976 47 H 5.388531 6.968591 8.867209 7.527345 5.132965 48 H 6.710723 8.105308 9.917956 8.070480 5.680432 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485550 5.967390 4.507335 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522395 6.479084 6.126365 4.755358 4.377984 47 H 4.895800 6.910307 6.019845 4.914844 4.848755 48 H 3.518341 5.183177 4.621492 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868293256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000027 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3353 3310. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000088 -0.000002852 -0.000001155 2 9 -0.000000993 -0.000001331 -0.000000272 3 9 0.000001005 0.000002826 0.000000901 4 8 0.000000486 0.000000838 0.000000216 5 7 -0.000001959 0.000000883 0.000000741 6 7 -0.000001978 0.000001276 0.000001245 7 7 -0.000003030 0.000002130 0.000001688 8 7 0.000000602 -0.000000945 -0.000000585 9 7 0.000001299 0.000001219 0.000000162 10 6 -0.000002586 0.000002252 0.000001557 11 6 -0.000002363 0.000001169 0.000001043 12 6 -0.000001483 -0.000000352 0.000000316 13 6 -0.000000158 0.000000037 0.000000093 14 6 0.000000463 -0.000001174 -0.000000595 15 6 0.000001809 -0.000000842 -0.000000866 16 6 0.000000463 -0.000001497 -0.000000721 17 6 0.000000131 -0.000002516 -0.000001058 18 6 0.000000436 -0.000001467 -0.000000746 19 6 0.000001153 0.000000838 0.000000041 20 6 0.000000645 -0.000000894 -0.000000568 21 6 0.000000175 -0.000001382 -0.000000585 22 6 0.000000340 -0.000000835 -0.000000408 23 6 0.000000982 0.000000216 -0.000000230 24 6 0.000001406 0.000000726 -0.000000062 25 6 0.000001199 0.000000216 -0.000000273 26 6 -0.000000020 0.000000350 0.000000210 27 6 0.000000598 0.000001435 0.000000324 28 6 0.000000439 0.000001820 0.000000599 29 6 0.000000057 0.000001105 0.000000495 30 6 -0.000000378 0.000000057 0.000000070 31 6 -0.000000602 -0.000000223 -0.000000033 32 1 -0.000002783 0.000002901 0.000001954 33 1 -0.000002541 0.000000761 0.000001049 34 1 0.000000501 0.000000526 0.000000124 35 1 0.000000120 -0.000001735 -0.000000752 36 1 0.000000048 -0.000003222 -0.000001333 37 1 -0.000000240 -0.000002229 -0.000000838 38 1 0.000000063 -0.000001255 -0.000000517 39 1 0.000001827 0.000001578 0.000000144 40 1 0.000001522 0.000000588 -0.000000174 41 1 0.000000848 0.000001977 0.000000605 42 1 0.000000093 0.000001439 0.000000587 43 1 -0.000000820 -0.000000497 0.000000039 44 1 -0.000001822 -0.000000905 0.000000157 45 1 -0.000001449 -0.000000557 0.000000170 46 1 0.000002239 -0.000000219 -0.000000689 47 1 0.000002263 -0.000001607 -0.000001279 48 1 0.000001907 -0.000000625 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003222 RMS 0.000001227 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 0.000000038 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 6.82D-12 DEPred=-4.17D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.70499756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 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 0.000173 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.869422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962948 7.948369 6.665671 2 9 0 -2.010532 10.803476 2.889452 3 9 0 2.351598 9.527643 -0.056462 4 8 0 1.107012 8.410749 4.443517 5 7 0 1.133745 11.171717 5.057057 6 7 0 2.183335 10.902741 5.859221 7 7 0 2.699731 12.558041 4.411425 8 7 0 -0.483230 7.355959 6.490846 9 7 0 3.712820 4.223692 12.038440 10 6 0 3.095130 11.758192 5.437175 11 6 0 1.460155 12.154696 4.198886 12 6 0 -0.086823 10.393313 5.138223 13 6 0 -0.044893 9.172984 4.183265 14 6 0 -1.330322 8.308391 4.366561 15 6 0 -1.303918 7.079801 3.447409 16 6 0 -1.463446 7.861288 5.799195 17 6 0 -2.194603 7.256465 8.036334 18 6 0 -0.876035 7.013197 7.769898 19 6 0 2.938064 4.697145 11.319806 20 6 0 0.107406 6.424091 8.696808 21 6 0 -0.143053 6.371259 10.074296 22 6 0 0.779550 5.802779 10.938208 23 6 0 1.975692 5.284849 10.427231 24 6 0 2.242330 5.339645 9.054884 25 6 0 1.310075 5.907216 8.199057 26 6 0 0.061696 9.664237 2.744580 27 6 0 1.175946 9.352366 1.966558 28 6 0 1.266828 9.841252 0.672427 29 6 0 0.287975 10.639836 0.103557 30 6 0 -0.828559 10.956979 0.870731 31 6 0 -0.919291 10.467339 2.162863 32 1 0 4.075992 11.811375 5.887845 33 1 0 0.771386 12.538904 3.458848 34 1 0 0.972247 7.973977 5.304243 35 1 0 -2.195423 8.928847 4.119155 36 1 0 -2.751080 7.052205 8.938978 37 1 0 -1.057148 6.791631 10.479510 38 1 0 0.584288 5.765020 12.003819 39 1 0 3.171250 4.936920 8.667224 40 1 0 1.505690 5.947105 7.133796 41 1 0 1.965954 8.735306 2.374567 42 1 0 0.401519 11.001103 -0.911390 43 1 0 -1.627583 11.577871 0.483147 44 1 0 -0.935381 11.038209 4.904205 45 1 0 -0.170925 10.053470 6.171984 46 1 0 -0.416182 6.479060 3.656002 47 1 0 -2.191955 6.465894 3.611679 48 1 0 -1.283445 7.386403 2.399229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828929 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660079 4.226031 4.800651 0.000000 5 N 5.455319 3.836741 5.507651 2.828443 0.000000 6 N 5.988564 5.139834 6.075731 3.061489 1.348130 7 N 7.641769 5.251807 5.409855 4.442726 2.188846 8 N 2.555487 5.214217 7.457862 2.798751 4.385244 9 N 9.343755 12.639395 13.276727 9.055636 10.181670 10 C 7.261147 5.785340 5.975637 4.018127 2.082180 11 C 6.583468 3.947920 5.079770 3.768514 1.345083 12 C 4.072216 2.987617 5.803450 2.416282 1.449926 13 C 4.022072 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978252 5.882707 2.440697 3.840188 15 C 3.723439 3.830976 5.624219 2.928521 5.027618 16 C 1.734033 4.174012 7.184707 2.957537 4.272600 17 C 1.716917 6.253444 9.556125 5.014117 5.939965 18 C 2.539502 6.282679 8.831306 4.117091 5.356492 19 C 8.188612 11.525916 12.373243 8.026641 9.186821 20 C 3.984472 7.575622 9.554484 4.799636 6.069688 21 C 4.696574 8.646040 10.900380 6.117831 7.060262 22 C 6.071608 9.877955 11.714466 7.006408 7.971129 23 C 6.755282 10.156935 11.315937 6.806665 8.012669 24 C 6.293544 9.271075 10.028354 5.655557 7.157140 25 C 4.977580 7.949320 9.074462 4.518074 6.133370 26 C 5.240956 2.369173 3.620518 2.355908 2.961306 27 C 6.417422 3.620924 2.346378 2.650796 3.586503 28 C 7.575815 4.072120 1.344007 4.036458 4.583974 29 C 7.802168 3.615401 2.349706 4.947211 5.053255 30 C 6.869401 2.344325 3.607781 4.795260 4.628398 31 C 5.549506 1.353413 4.062899 3.679246 3.617660 32 H 8.066876 6.859445 6.597253 4.739744 3.123489 33 H 6.730674 3.327910 4.891029 4.257215 2.134192 34 H 4.164120 4.768044 5.749230 0.974567 3.211343 35 H 2.834638 2.249575 6.202397 3.358529 4.122315 36 H 2.452738 7.156619 10.634051 6.077803 6.865242 37 H 4.417633 8.637871 11.406665 6.613497 7.306720 38 H 6.770948 10.732699 12.756610 8.026911 8.819966 39 H 7.120634 9.728823 9.891879 5.845363 7.487151 40 H 4.918630 7.345924 8.076857 3.669616 5.634515 41 H 6.582319 4.511638 2.585811 2.263553 3.718121 42 H 8.834629 4.505935 2.589361 5.990215 6.015614 43 H 7.292467 2.556686 4.508712 5.761354 5.358222 44 H 4.094008 2.295708 6.139565 3.359636 2.079055 45 H 3.531370 3.836884 6.740412 2.705413 2.048341 46 H 4.207492 4.672272 5.544083 2.582968 5.136756 47 H 3.481239 4.401039 6.593439 3.918878 5.940890 48 H 4.619422 3.527799 4.881482 3.307973 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482096 6.443360 0.000000 9 N 9.226688 11.342798 7.628482 0.000000 10 C 1.319579 1.359508 5.770142 10.036281 0.000000 11 C 2.201611 1.320761 5.661952 11.376904 2.088952 12 C 2.435769 3.602661 3.348469 10.005724 3.475211 13 C 3.281141 4.363900 2.969621 10.015971 4.256211 14 C 4.615677 5.856865 2.477353 10.048670 5.712440 15 C 5.708996 6.853440 3.164222 10.350402 6.722956 16 C 4.749005 6.427864 1.301753 8.885607 6.008122 17 C 6.099302 8.074724 2.308079 7.753206 7.416363 18 C 5.304619 7.403427 1.381215 6.859984 6.612618 19 C 8.300424 10.467866 6.487943 1.157947 9.191757 20 C 5.693829 7.918964 2.466475 5.385840 6.928516 21 C 6.611601 8.855834 3.731818 4.830907 7.810746 22 C 7.333236 9.587469 4.877090 3.508291 8.431502 23 C 7.243656 9.466439 5.082413 2.596086 8.249725 24 C 6.415901 8.595124 4.250704 3.508462 7.417063 25 C 5.585041 7.778867 2.869282 4.832008 6.711805 26 C 3.966892 4.255785 4.433914 11.371283 4.564695 27 C 4.309445 4.309948 5.216099 11.583689 4.638583 28 C 5.373041 4.838828 6.564555 12.912246 5.451621 29 C 6.065408 5.296585 7.223300 13.976334 6.130116 30 C 5.827476 5.248690 6.683733 13.808657 6.073688 31 C 4.845506 4.745987 5.348109 12.568477 5.338820 32 H 2.099662 2.152073 6.403189 9.774182 1.080750 33 H 3.229926 2.150880 6.134329 12.304641 3.150092 34 H 3.217513 4.979454 1.976963 8.180757 4.341035 35 H 5.108582 6.100738 3.321220 10.943533 6.142664 36 H 6.975671 8.973533 3.350934 7.706437 8.281733 37 H 6.982050 9.175362 4.069064 5.637124 8.205685 38 H 8.167572 10.405032 5.836399 3.487779 9.238141 39 H 6.667225 8.741604 4.893220 3.488135 7.547766 40 H 5.161596 7.248552 2.520725 5.647753 6.258879 41 H 4.109482 4.393237 4.984461 10.807250 4.448871 42 H 7.001836 6.003182 8.298370 14.986531 6.937795 43 H 6.624278 5.926023 7.431455 14.701314 6.846819 44 H 3.264475 3.970738 4.034952 10.905995 4.128856 45 H 2.522225 4.196797 2.734186 9.137018 3.756745 46 H 5.583961 6.872670 2.968128 9.612523 6.585676 47 H 6.624215 7.853817 3.464327 10.531104 7.700268 48 H 6.029489 6.830847 4.169245 11.308395 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550130 0.000000 14 C 4.754886 2.547283 1.559951 0.000000 15 C 5.827467 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956877 2.518744 1.506673 2.483359 17 C 7.216365 4.762520 4.810451 3.914174 4.677901 18 C 6.681686 4.355887 4.268421 3.669687 4.344126 19 C 10.416659 8.933546 8.936520 8.922322 9.254517 20 C 7.409526 5.334414 5.286935 4.936465 5.475215 21 C 8.398742 6.367487 6.524074 6.143315 6.765003 22 C 9.285932 7.447378 7.593895 7.342765 7.879320 23 C 9.287242 7.637014 7.628071 7.536793 7.918055 24 C 8.404608 6.804759 6.607461 6.599823 6.859139 25 C 7.419899 5.607592 5.350492 5.236923 5.548519 26 C 3.205165 2.506618 1.523976 2.531176 3.006356 27 C 3.594039 3.568979 2.537009 3.623711 3.675214 28 C 4.222003 4.698986 3.806990 4.768803 4.683468 29 C 4.521120 5.054612 4.348157 5.121301 5.137054 30 C 4.212998 4.367994 3.843130 4.414478 4.679502 31 C 3.557292 3.090509 2.553811 3.112280 3.643269 32 H 3.132580 4.461150 5.181542 6.619171 7.568814 33 H 1.081515 2.856638 3.538433 4.810235 5.840276 34 H 4.351813 2.646200 1.931006 2.508566 3.070555 35 H 4.876034 2.762129 2.165293 1.092967 2.159861 36 H 8.138697 5.719004 5.868386 4.950106 5.679117 37 H 8.633974 6.514828 6.807217 6.304230 7.042327 38 H 10.124826 8.307100 8.554014 8.274188 8.860368 39 H 8.659688 7.269190 6.956559 7.080019 7.201773 40 H 6.866582 5.127101 4.638559 4.612615 4.771408 41 H 3.908479 3.821083 2.739791 3.875015 3.818867 42 H 5.344755 6.099647 5.431097 6.173066 6.106083 43 H 4.865549 5.044487 4.688204 5.085152 5.396688 44 H 2.735436 1.091195 2.189015 2.810151 4.234037 45 H 3.311901 1.091434 2.178565 2.765693 4.189235 46 H 6.002351 4.198432 2.770035 2.164948 1.092005 47 H 6.785661 4.710259 3.502132 2.169575 1.092006 48 H 5.788154 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474233 4.227893 0.000000 21 C 4.715942 3.024192 2.501918 3.721187 1.401069 22 C 5.973102 4.402233 3.774157 2.455041 2.421091 23 C 6.315411 5.195673 4.263912 1.438140 2.789754 24 C 5.539943 4.939434 3.765124 2.454939 2.421185 25 C 4.155737 3.758951 2.487257 3.722055 1.400474 26 C 3.861004 6.236257 5.758573 10.318914 6.777142 27 C 4.886595 7.252281 6.584914 10.595254 7.417064 28 C 6.136644 8.537549 7.934976 11.942426 8.798405 29 C 6.574808 8.974371 8.560386 12.966989 9.573352 30 C 5.854583 8.179593 7.946960 12.749750 9.092336 31 C 4.506719 6.814235 6.585728 11.490167 7.752058 32 H 6.804146 8.042609 7.147531 9.022934 7.256912 33 H 5.687863 7.593065 7.199485 11.312928 8.078863 34 H 2.488026 4.243593 3.227801 7.126644 3.828784 35 H 2.120851 4.259244 4.328791 9.803539 5.703660 36 H 3.488675 1.079887 2.209992 6.601592 2.936685 37 H 4.818152 2.734773 2.724681 4.588538 2.160856 38 H 6.861845 5.068292 4.649363 2.673666 3.405601 39 H 6.185299 5.879684 4.636447 2.673585 3.405832 40 H 3.776377 4.027550 2.685850 4.597475 2.150748 41 H 4.924710 7.180029 6.336573 9.862507 6.983312 42 H 7.639927 10.041112 9.638480 13.992001 10.646737 43 H 6.488474 8.720475 8.631211 13.624342 9.850678 44 H 3.342557 5.069266 4.941299 9.816955 6.063112 45 H 2.572012 3.923559 3.506247 8.053328 4.429966 46 H 2.756917 4.791079 4.173836 8.553366 5.068223 47 H 2.695010 4.494728 4.395677 9.426600 5.580981 48 H 3.437686 5.711746 5.399014 10.228878 6.520737 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038056 9.086347 9.047958 7.954696 6.739805 27 C 8.738545 9.656460 9.421639 8.214832 7.122577 28 C 10.120462 11.042326 10.789786 9.564604 8.492860 29 C 10.854592 11.875539 11.751703 10.584790 9.432894 30 C 10.305549 11.423917 11.461394 10.390628 9.153044 31 C 8.942661 10.082205 10.175407 9.153635 7.886725 32 H 8.057392 8.513279 8.222702 7.434765 6.917448 33 H 9.090665 10.065599 10.130648 9.236267 8.169397 34 H 5.154221 6.040927 5.872249 4.756061 3.572894 35 H 6.798322 8.069836 8.394567 7.545690 6.169633 36 H 2.924798 4.245390 5.261257 5.280193 4.283861 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326011 9.129251 8.760773 7.498902 6.507915 42 H 11.933872 12.945210 12.795229 11.608932 10.477280 43 H 11.013754 12.184181 12.307336 11.285670 10.016058 44 H 7.009854 8.170674 8.489954 7.733021 6.498093 45 H 5.365398 6.456676 6.742020 6.029515 4.847041 46 H 6.425007 7.410645 7.279886 6.124857 4.893497 47 H 6.780293 7.933952 8.075636 7.110541 5.798308 48 H 7.825449 8.926252 8.915566 7.805001 6.523215 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532168 5.462004 6.242865 7.012814 7.067959 33 H 3.045907 3.541839 3.909850 3.885630 3.429382 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287316 8.326278 9.605115 10.008577 9.167330 37 H 8.326632 9.165938 10.529953 11.148023 10.475256 38 H 10.060343 10.675474 12.061591 12.863432 12.365202 39 H 8.191127 8.268999 9.570584 10.685173 10.631316 40 H 5.930211 6.197167 7.547895 8.539837 8.353055 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746987 3.991182 4.918371 4.970062 4.035706 45 H 3.457270 4.471154 5.688347 6.113937 5.417757 46 H 3.347299 3.693912 4.799853 5.516137 5.289570 47 H 4.007518 4.730846 5.656450 5.989889 5.435208 48 H 2.667808 3.178179 3.938531 4.280689 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971422 4.165303 0.000000 34 H 4.434302 4.969853 4.927919 0.000000 35 H 2.796882 7.125158 4.719160 3.514306 0.000000 36 H 7.806044 8.863860 8.517244 5.284328 5.202041 37 H 9.093758 8.522343 9.255505 5.683288 6.805694 38 H 11.009858 9.282001 10.905827 7.065007 8.938934 39 H 9.467037 7.470049 9.522431 5.036762 8.088362 40 H 7.143054 6.522921 7.582628 2.782092 5.628240 41 H 3.371854 5.124215 4.131588 3.185919 4.516427 42 H 3.388285 7.770964 4.647646 6.937097 6.028659 43 H 2.134573 7.861046 3.941247 6.556686 4.534349 44 H 2.800198 5.165190 2.693361 3.631610 2.579422 45 H 4.099316 4.605134 3.798215 2.526679 3.094751 46 H 4.288235 7.320815 6.178261 2.622825 3.062951 47 H 4.441881 8.546476 6.759157 3.892463 2.514693 48 H 3.111374 7.776527 5.647424 3.724580 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304462 0.000000 38 H 4.709011 2.464095 0.000000 39 H 6.294623 4.960210 4.302440 0.000000 40 H 4.753948 4.298274 4.959764 2.479107 0.000000 41 H 8.256799 8.866065 10.171239 7.448357 5.534995 42 H 11.070791 12.231106 13.937453 11.670286 9.564889 43 H 9.656343 11.097781 13.092269 11.580594 9.260348 44 H 5.955198 7.009442 8.973319 8.261384 6.070357 45 H 4.829187 5.475378 7.278149 6.601170 4.538540 46 H 5.804315 6.860670 8.437822 6.352969 4.008942 47 H 5.388552 6.968571 8.867174 7.527302 5.132935 48 H 6.710734 8.105301 9.917937 8.070442 5.680402 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967396 4.507342 0.000000 45 H 4.552383 7.169372 6.067003 1.778024 0.000000 46 H 3.522400 6.479088 6.126367 4.755357 4.377982 47 H 4.895803 6.910310 6.019845 4.914842 4.848756 48 H 3.518343 5.183180 4.621494 4.442043 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722452 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8862702569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000068 0.000012 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3077 1621. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000059 -0.000003014 -0.000001310 2 9 -0.000000919 -0.000001279 -0.000000270 3 9 0.000000991 0.000002802 0.000000818 4 8 0.000000298 0.000000793 0.000000267 5 7 -0.000001809 0.000000478 0.000001002 6 7 -0.000002309 0.000001598 0.000000738 7 7 -0.000002585 0.000002202 0.000001528 8 7 0.000000587 -0.000000723 -0.000000284 9 7 0.000001307 0.000001384 0.000000187 10 6 -0.000002525 0.000002046 0.000001788 11 6 -0.000002916 0.000001117 0.000001526 12 6 -0.000001211 -0.000000160 0.000000201 13 6 -0.000000056 0.000000028 -0.000000090 14 6 0.000000622 -0.000000999 -0.000000590 15 6 0.000001844 -0.000000895 -0.000000841 16 6 0.000000477 -0.000001576 -0.000000721 17 6 0.000000241 -0.000002747 -0.000001152 18 6 0.000000559 -0.000001456 -0.000000828 19 6 0.000001059 0.000000742 -0.000000079 20 6 0.000000563 -0.000000896 -0.000000464 21 6 0.000000257 -0.000001417 -0.000000757 22 6 0.000000532 -0.000000823 -0.000000508 23 6 0.000000995 0.000000256 -0.000000096 24 6 0.000001307 0.000000731 -0.000000031 25 6 0.000001138 0.000000152 -0.000000190 26 6 -0.000000041 0.000000374 0.000000076 27 6 0.000000315 0.000001416 0.000000615 28 6 0.000000615 0.000001706 0.000000661 29 6 0.000000043 0.000001205 0.000000365 30 6 -0.000000528 0.000000106 0.000000253 31 6 -0.000000354 -0.000000396 0.000000146 32 1 -0.000002702 0.000002914 0.000001907 33 1 -0.000002588 0.000000848 0.000000969 34 1 0.000000494 0.000000573 0.000000021 35 1 0.000000094 -0.000001701 -0.000000734 36 1 0.000000035 -0.000003247 -0.000001314 37 1 -0.000000263 -0.000002157 -0.000000822 38 1 0.000000092 -0.000001172 -0.000000520 39 1 0.000001805 0.000001560 0.000000148 40 1 0.000001488 0.000000530 -0.000000194 41 1 0.000000814 0.000001978 0.000000533 42 1 0.000000111 0.000001463 0.000000525 43 1 -0.000000809 -0.000000449 0.000000009 44 1 -0.000001840 -0.000000881 0.000000072 45 1 -0.000001484 -0.000000563 0.000000158 46 1 0.000002201 -0.000000181 -0.000000691 47 1 0.000002213 -0.000001654 -0.000001267 48 1 0.000001902 -0.000000615 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003247 RMS 0.000001230 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 0.000000103 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 1.27D-11 DEPred=-1.87D-11 R=-6.81D-01 Trust test=-6.81D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.89921226D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27382 0.72618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 0.00000 2.55758 R4 2.53981 0.00000 -0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 -0.00000 -0.00000 -0.00000 -0.00000 -3.13383 D99 3.13784 0.00000 -0.00000 0.00000 -0.00000 3.13784 D100 0.00420 0.00000 -0.00000 0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 -0.00000 0.00000 -0.00000 -3.11103 D102 0.02612 0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 -0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 -0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 0.00000 3.13038 D122 0.00128 0.00000 -0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.440760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962963 7.948320 6.665649 2 9 0 -2.010526 10.803490 2.889466 3 9 0 2.351587 9.527649 -0.056469 4 8 0 1.107007 8.410733 4.443506 5 7 0 1.133756 11.171696 5.057067 6 7 0 2.183347 10.902703 5.859223 7 7 0 2.699747 12.558019 4.411448 8 7 0 -0.483232 7.355958 6.490840 9 7 0 3.712838 4.223759 12.038457 10 6 0 3.095146 11.758154 5.437185 11 6 0 1.460167 12.154685 4.198909 12 6 0 -0.086817 10.393299 5.138228 13 6 0 -0.044895 9.172976 4.183262 14 6 0 -1.330328 8.308388 4.366555 15 6 0 -1.303932 7.079805 3.447393 16 6 0 -1.463452 7.861274 5.799185 17 6 0 -2.194616 7.256422 8.036314 18 6 0 -0.876041 7.013182 7.769887 19 6 0 2.938077 4.697197 11.319818 20 6 0 0.107404 6.424091 8.696802 21 6 0 -0.143050 6.371280 10.074292 22 6 0 0.779557 5.802817 10.938210 23 6 0 1.975699 5.284882 10.427236 24 6 0 2.242332 5.339658 9.054887 25 6 0 1.310073 5.907213 8.199055 26 6 0 0.061693 9.664238 2.744581 27 6 0 1.175939 9.352366 1.966553 28 6 0 1.266822 9.841260 0.672426 29 6 0 0.287972 10.639855 0.103564 30 6 0 -0.828558 10.956999 0.870743 31 6 0 -0.919290 10.467351 2.162872 32 1 0 4.076010 11.811325 5.887851 33 1 0 0.771397 12.538906 3.458879 34 1 0 0.972244 7.973964 5.304235 35 1 0 -2.195427 8.928852 4.119155 36 1 0 -2.751096 7.052145 8.938952 37 1 0 -1.057144 6.791657 10.479502 38 1 0 0.584300 5.765074 12.003822 39 1 0 3.171253 4.936930 8.667232 40 1 0 1.505684 5.947087 7.133793 41 1 0 1.965945 8.735297 2.374556 42 1 0 0.401516 11.001128 -0.911381 43 1 0 -1.627578 11.577899 0.483165 44 1 0 -0.935370 11.038202 4.904214 45 1 0 -0.170922 10.053450 6.171988 46 1 0 -0.416200 6.479058 3.655979 47 1 0 -2.191973 6.465902 3.611660 48 1 0 -1.283460 7.386415 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828943 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660086 4.226031 4.800651 0.000000 5 N 5.455345 3.836741 5.507654 2.828443 0.000000 6 N 5.988591 5.139833 6.075730 3.061484 1.348130 7 N 7.641795 5.251807 5.409864 4.442728 2.188846 8 N 2.555487 5.214211 7.457861 2.798747 4.385226 9 N 9.343754 12.639375 13.276727 9.055627 10.181615 10 C 7.261174 5.785339 5.975640 4.018125 2.082180 11 C 6.583494 3.947921 5.079782 3.768518 1.345083 12 C 4.072242 2.987616 5.803451 2.416283 1.449926 13 C 4.022083 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723422 3.830977 5.624216 2.928521 5.027618 16 C 1.734033 4.174014 7.184707 2.957538 4.272601 17 C 1.716917 6.253449 9.556127 5.014122 5.939978 18 C 2.539502 6.282675 8.831307 4.117091 5.356483 19 C 8.188612 11.525898 12.373243 8.026633 9.186771 20 C 3.984472 7.575614 9.554485 4.799633 6.069664 21 C 4.696574 8.646021 10.900375 6.117823 7.060224 22 C 6.071608 9.877934 11.714462 7.006399 7.971083 23 C 6.755281 10.156919 11.315937 6.806658 8.012625 24 C 6.293543 9.271067 10.028361 5.655555 7.157107 25 C 4.977578 7.949317 9.074469 4.518074 6.133348 26 C 5.240964 2.369173 3.620518 2.355908 2.961307 27 C 6.417427 3.620924 2.346378 2.650796 3.586505 28 C 7.575819 4.072120 1.344007 4.036458 4.583977 29 C 7.802173 3.615401 2.349706 4.947211 5.053257 30 C 6.869409 2.344325 3.607781 4.795260 4.628399 31 C 5.549516 1.353413 4.062899 3.679246 3.617660 32 H 8.066903 6.859444 6.597253 4.739740 3.123490 33 H 6.730699 3.327912 4.891047 4.257222 2.134192 34 H 4.164128 4.768044 5.749232 0.974567 3.211334 35 H 2.834641 2.249576 6.202396 3.358529 4.122315 36 H 2.452738 7.156628 10.634053 6.077808 6.865261 37 H 4.417634 8.637846 11.406655 6.613487 7.306680 38 H 6.770948 10.732672 12.756602 8.026900 8.819913 39 H 7.120633 9.728820 9.891891 5.845364 7.487121 40 H 4.918628 7.345930 8.076870 3.669624 5.634506 41 H 6.582321 4.511638 2.585811 2.263553 3.718124 42 H 8.834633 4.505935 2.589361 5.990215 6.015616 43 H 7.292476 2.556686 4.508712 5.761354 5.358222 44 H 4.094040 2.295704 6.139562 3.359636 2.079054 45 H 3.531398 3.836881 6.740414 2.705415 2.048342 46 H 4.207475 4.672273 5.544080 2.582968 5.136756 47 H 3.481212 4.401041 6.593436 3.918878 5.940890 48 H 4.619408 3.527800 4.881479 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443343 0.000000 9 N 9.226623 11.342729 7.628482 0.000000 10 C 1.319579 1.359508 5.770122 10.036206 0.000000 11 C 2.201611 1.320761 5.661937 11.376846 2.088952 12 C 2.435769 3.602661 3.348453 10.005686 3.475211 13 C 3.281138 4.363902 2.969614 10.015957 4.256210 14 C 4.615674 5.856866 2.477354 10.048672 5.712439 15 C 5.708993 6.853443 3.164235 10.350428 6.722954 16 C 4.749004 6.427865 1.301753 8.885607 6.008122 17 C 6.099316 8.074737 2.308079 7.753205 7.416376 18 C 5.304609 7.403418 1.381215 6.859983 6.612608 19 C 8.300363 10.467803 6.487942 1.157946 9.191690 20 C 5.693800 7.918938 2.466475 5.385839 6.928487 21 C 6.611560 8.855791 3.731815 4.830907 7.810703 22 C 7.333183 9.587414 4.877088 3.508290 8.431445 23 C 7.243602 9.466386 5.082412 2.596086 8.249668 24 C 6.415857 8.595085 4.250707 3.508462 7.417018 25 C 5.585011 7.778842 2.869286 4.832008 6.711775 26 C 3.966889 4.255789 4.433910 11.371271 4.564695 27 C 4.309443 4.309954 5.216097 11.583683 4.638584 28 C 5.373039 4.838836 6.564553 12.912241 5.451622 29 C 6.065406 5.296591 7.223298 13.976325 6.130117 30 C 5.827474 5.248694 6.683729 13.808643 6.073689 31 C 4.845504 4.745989 5.348104 12.568462 5.338820 32 H 2.099663 2.152073 6.403169 9.774098 1.080750 33 H 3.229925 2.150880 6.134316 12.304589 3.150092 34 H 3.217499 4.979447 1.976961 8.180748 4.341023 35 H 5.108580 6.100739 3.321219 10.943529 6.142663 36 H 6.975691 8.973552 3.350934 7.706434 8.281753 37 H 6.982010 9.175317 4.069058 5.637124 8.205642 38 H 8.167514 10.404969 5.836396 3.487778 9.238078 39 H 6.667182 8.741568 4.893224 3.488135 7.547721 40 H 5.161578 7.248542 2.520733 5.647753 6.258863 41 H 4.109479 4.393244 4.984460 10.807248 4.448872 42 H 7.001835 6.003189 8.298368 14.986523 6.937797 43 H 6.624277 5.926026 7.431451 14.701299 6.846819 44 H 3.264476 3.970736 4.034939 10.905957 4.128856 45 H 2.522228 4.196797 2.734167 9.136977 3.756747 46 H 5.583957 6.872672 2.968145 9.612557 6.585674 47 H 6.624212 7.853819 3.464343 10.531140 7.700267 48 H 6.029486 6.830850 4.169255 11.308421 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956879 2.518745 1.506673 2.483358 17 C 7.216377 4.762532 4.810456 3.914174 4.677896 18 C 6.681677 4.355881 4.268418 3.669688 4.344133 19 C 10.416607 8.933511 8.936506 8.922323 9.254542 20 C 7.409502 5.334396 5.286928 4.936466 5.475229 21 C 8.398703 6.367458 6.524060 6.143312 6.765016 22 C 9.285884 7.447343 7.593880 7.342762 7.879338 23 C 9.287197 7.636982 7.628059 7.536794 7.918077 24 C 8.404576 6.804737 6.607455 6.599828 6.859162 25 C 7.419879 5.607577 5.350489 5.236928 5.548540 26 C 3.205171 2.506618 1.523976 2.531176 3.006355 27 C 3.594049 3.568980 2.537009 3.623710 3.675212 28 C 4.222013 4.698986 3.806990 4.768802 4.683466 29 C 4.521128 5.054612 4.348157 5.121301 5.137052 30 C 4.213004 4.367994 3.843130 4.414478 4.679502 31 C 3.557296 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181540 6.619169 7.568810 33 H 1.081515 2.856638 3.538439 4.810240 5.840284 34 H 4.351809 2.646195 1.931005 2.508569 3.070563 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138714 5.719021 5.868393 4.950106 5.679109 37 H 8.633932 6.514796 6.807199 6.304223 7.042336 38 H 10.124769 8.307060 8.553996 8.274183 8.860385 39 H 8.659660 7.269171 6.956556 7.080027 7.201799 40 H 6.866577 5.127098 4.638565 4.612626 4.771429 41 H 3.908489 3.821084 2.739791 3.875013 3.818865 42 H 5.344763 6.099647 5.431097 6.173065 6.106082 43 H 4.865553 5.044486 4.688204 5.085152 5.396688 44 H 2.735432 1.091195 2.189015 2.810152 4.234037 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002355 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487256 3.722055 1.400473 26 C 3.861005 6.236261 5.758572 10.318904 6.777137 27 C 4.886595 7.252284 6.584914 10.595249 7.417062 28 C 6.136644 8.537552 7.934976 11.942422 8.798404 29 C 6.574808 8.974374 8.560385 12.966981 9.573349 30 C 5.854583 8.179596 7.946958 12.749738 9.092331 31 C 4.506720 6.814239 6.585725 11.490153 7.752051 32 H 6.804146 8.042622 7.147520 9.022858 7.256881 33 H 5.687867 7.593075 7.199478 11.312881 8.078843 34 H 2.488029 4.243598 3.227802 7.126636 3.828782 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673666 3.405601 39 H 6.185303 5.879681 4.636446 2.673585 3.405832 40 H 3.776382 4.027545 2.685849 4.597475 2.150748 41 H 4.924710 7.180031 6.336574 9.862505 6.983312 42 H 7.639927 10.041114 9.638479 13.991995 10.646734 43 H 6.488475 8.720479 8.631209 13.624328 9.850672 44 H 3.342561 5.069282 4.941295 9.816920 6.063096 45 H 2.572013 3.923572 3.506239 8.053290 4.429944 46 H 2.756917 4.791074 4.173845 8.553398 5.068242 47 H 2.695009 4.494719 4.395685 9.426634 5.581000 48 H 3.437686 5.711742 5.399020 10.228902 6.520750 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038044 9.086334 9.047949 7.954694 6.739806 27 C 8.738537 9.656451 9.421635 8.214834 7.122580 28 C 10.120454 11.042317 10.789783 9.564607 8.492864 29 C 10.854581 11.875527 11.751696 10.584791 9.432898 30 C 10.305535 11.423901 11.461384 10.390626 9.153045 31 C 8.942646 10.082188 10.175395 9.153632 7.886725 32 H 8.057347 8.513219 8.222638 7.434713 6.917413 33 H 9.090628 10.065554 10.130608 9.236241 8.169382 34 H 5.154214 6.040918 5.872242 4.756058 3.572894 35 H 6.798314 8.069829 8.394563 7.545692 6.169636 36 H 2.924803 4.245393 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129246 8.760772 7.498906 6.507920 42 H 11.933861 12.945198 12.795224 11.608934 10.477284 43 H 11.013738 12.184163 12.307324 11.285667 10.016059 44 H 7.009825 8.170640 8.489923 7.733000 6.498080 45 H 5.365364 6.456638 6.741985 6.029489 4.847023 46 H 6.425026 7.410669 7.279915 6.124887 4.893523 47 H 6.780313 7.933978 8.075666 7.110571 5.798332 48 H 7.825461 8.926268 8.915587 7.805024 6.523235 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462002 6.242864 7.012814 7.067958 33 H 3.045918 3.541854 3.909867 3.885645 3.429393 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287321 8.326282 9.605118 10.008581 9.167336 37 H 8.326615 9.165925 10.529940 11.148007 10.475236 38 H 10.060326 10.675461 12.061578 12.863415 12.365181 39 H 8.191129 8.269005 9.570592 10.685180 10.631319 40 H 5.930220 6.197179 7.547907 8.539848 8.353065 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471156 5.688348 6.113937 5.417756 46 H 3.347298 3.693909 4.799850 5.516135 5.289569 47 H 4.007517 4.730844 5.656448 5.989887 5.435208 48 H 2.667807 3.178177 3.938528 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374540 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969840 4.927918 0.000000 35 H 2.796882 7.125156 4.719164 3.514308 0.000000 36 H 7.806050 8.863881 8.517260 5.284334 5.202042 37 H 9.093738 8.522300 9.255463 5.683279 6.805682 38 H 11.009837 9.281933 10.905773 7.064996 8.938924 39 H 9.467037 7.469996 9.522410 5.036762 8.088368 40 H 7.143062 6.522900 7.582628 2.782099 5.628248 41 H 3.371854 5.124213 4.131603 3.185920 4.516426 42 H 3.388285 7.770964 4.647660 6.937098 6.028659 43 H 2.134573 7.861046 3.941255 6.556686 4.534349 44 H 2.800194 5.165190 2.693355 3.631606 2.579422 45 H 4.099315 4.605137 3.798213 2.526675 3.094748 46 H 4.288234 7.320811 6.178268 2.622835 3.062951 47 H 4.441881 8.546473 6.759164 3.892471 2.514694 48 H 3.111373 7.776524 5.647433 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304478 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753938 4.298274 4.959765 2.479107 0.000000 41 H 8.256802 8.866057 10.171231 7.448364 5.535006 42 H 11.070795 12.231089 13.937437 11.670294 9.564901 43 H 9.656349 11.097759 13.092245 11.580596 9.260358 44 H 5.955219 7.009409 8.973278 8.261367 6.070356 45 H 4.829206 5.475341 7.278106 6.601148 4.538534 46 H 5.804307 6.860684 8.437847 6.353001 4.008967 47 H 5.388538 6.968587 8.867200 7.527334 5.132958 48 H 6.710727 8.105307 9.917952 8.070470 5.680424 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522396 6.479086 6.126367 4.755357 4.377984 47 H 4.895801 6.910308 6.019845 4.914843 4.848756 48 H 3.518342 5.183178 4.621493 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867052922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000050 -0.000009 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2424 621. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 -0.000002893 -0.000001194 2 9 -0.000001002 -0.000001312 -0.000000256 3 9 0.000000999 0.000002817 0.000000880 4 8 0.000000400 0.000000842 0.000000242 5 7 -0.000002022 0.000000764 0.000000789 6 7 -0.000001977 0.000001396 0.000001207 7 7 -0.000002960 0.000002091 0.000001606 8 7 0.000000579 -0.000000898 -0.000000608 9 7 0.000001283 0.000001249 0.000000160 10 6 -0.000002576 0.000002201 0.000001631 11 6 -0.000002429 0.000001236 0.000001130 12 6 -0.000001442 -0.000000312 0.000000264 13 6 -0.000000065 -0.000000033 0.000000014 14 6 0.000000500 -0.000001130 -0.000000572 15 6 0.000001832 -0.000000870 -0.000000857 16 6 0.000000442 -0.000001482 -0.000000747 17 6 0.000000135 -0.000002564 -0.000001097 18 6 0.000000423 -0.000001470 -0.000000689 19 6 0.000001112 0.000000845 -0.000000024 20 6 0.000000649 -0.000000895 -0.000000535 21 6 0.000000219 -0.000001394 -0.000000567 22 6 0.000000429 -0.000000870 -0.000000468 23 6 0.000000973 0.000000220 -0.000000148 24 6 0.000001378 0.000000735 -0.000000013 25 6 0.000001224 0.000000175 -0.000000270 26 6 -0.000000028 0.000000377 0.000000173 27 6 0.000000476 0.000001451 0.000000451 28 6 0.000000496 0.000001806 0.000000589 29 6 0.000000058 0.000001117 0.000000458 30 6 -0.000000445 0.000000067 0.000000135 31 6 -0.000000434 -0.000000292 0.000000013 32 1 -0.000002778 0.000002903 0.000001942 33 1 -0.000002545 0.000000760 0.000001042 34 1 0.000000496 0.000000550 0.000000072 35 1 0.000000114 -0.000001733 -0.000000734 36 1 0.000000048 -0.000003223 -0.000001328 37 1 -0.000000262 -0.000002206 -0.000000838 38 1 0.000000063 -0.000001230 -0.000000536 39 1 0.000001816 0.000001574 0.000000138 40 1 0.000001513 0.000000580 -0.000000186 41 1 0.000000839 0.000001985 0.000000581 42 1 0.000000093 0.000001441 0.000000564 43 1 -0.000000823 -0.000000488 0.000000022 44 1 -0.000001819 -0.000000888 0.000000128 45 1 -0.000001452 -0.000000553 0.000000171 46 1 0.000002216 -0.000000201 -0.000000694 47 1 0.000002251 -0.000001621 -0.000001274 48 1 0.000001903 -0.000000625 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003223 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000020 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= -8.64D-12 DEPred=-6.44D-11 R= 1.34D-01 Trust test= 1.34D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.65659439D-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: 0.86991 0.13009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 0.00000 -0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 -0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 0.00000 -0.00000 0.00000 -0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 0.00000 1.93283 A19 1.91820 0.00000 -0.00000 0.00000 -0.00000 1.91820 A20 1.90416 0.00000 -0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 -0.00000 0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 -0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 -0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 -0.00000 0.00000 1.91077 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 -0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 -0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 -0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 -0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 -0.00000 0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 -0.00000 0.00000 2.24758 A45 1.99394 -0.00000 -0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 -0.00000 0.00000 2.09080 A50 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 0.00000 -0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 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2.06788 A73 2.07380 0.00000 0.00000 -0.00000 0.00000 2.07380 A74 2.14150 0.00000 -0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 -0.00000 -0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 -0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 -0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 -0.00000 0.00000 0.00000 2.14914 A84 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 -0.00000 0.00000 3.12092 D3 0.00716 -0.00000 -0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 -0.00000 -0.00000 -0.00000 -3.11270 D5 1.23919 0.00000 0.00000 0.00000 0.00000 1.23919 D6 -0.88045 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.581462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962961 7.948327 6.665652 2 9 0 -2.010527 10.803489 2.889464 3 9 0 2.351588 9.527646 -0.056468 4 8 0 1.107008 8.410737 4.443508 5 7 0 1.133753 11.171700 5.057067 6 7 0 2.183343 10.902710 5.859227 7 7 0 2.699746 12.558020 4.411447 8 7 0 -0.483232 7.355959 6.490841 9 7 0 3.712836 4.223749 12.038454 10 6 0 3.095142 11.758159 5.437188 11 6 0 1.460167 12.154686 4.198906 12 6 0 -0.086819 10.393302 5.138227 13 6 0 -0.044894 9.172978 4.183263 14 6 0 -1.330327 8.308389 4.366556 15 6 0 -1.303929 7.079805 3.447395 16 6 0 -1.463451 7.861277 5.799186 17 6 0 -2.194613 7.256428 8.036317 18 6 0 -0.876040 7.013184 7.769888 19 6 0 2.938075 4.697189 11.319815 20 6 0 0.107405 6.424091 8.696803 21 6 0 -0.143049 6.371279 10.074292 22 6 0 0.779558 5.802813 10.938209 23 6 0 1.975699 5.284877 10.427235 24 6 0 2.242331 5.339654 9.054886 25 6 0 1.310072 5.907211 8.199055 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175940 9.352366 1.966554 28 6 0 1.266822 9.841258 0.672426 29 6 0 0.287972 10.639850 0.103562 30 6 0 -0.828559 10.956995 0.870740 31 6 0 -0.919290 10.467349 2.162870 32 1 0 4.076005 11.811331 5.887857 33 1 0 0.771399 12.538905 3.458874 34 1 0 0.972244 7.973967 5.304236 35 1 0 -2.195426 8.928851 4.119154 36 1 0 -2.751093 7.052153 8.938956 37 1 0 -1.057142 6.791658 10.479503 38 1 0 0.584301 5.765070 12.003822 39 1 0 3.171251 4.936924 8.667229 40 1 0 1.505683 5.947086 7.133792 41 1 0 1.965946 8.735299 2.374557 42 1 0 0.401515 11.001122 -0.911383 43 1 0 -1.627580 11.577894 0.483161 44 1 0 -0.935373 11.038205 4.904210 45 1 0 -0.170925 10.053455 6.171987 46 1 0 -0.416195 6.479060 3.655982 47 1 0 -2.191969 6.465900 3.611663 48 1 0 -1.283458 7.386414 2.399217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828942 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660085 4.226031 4.800651 0.000000 5 N 5.455340 3.836741 5.507656 2.828442 0.000000 6 N 5.988584 5.139833 6.075735 3.061485 1.348130 7 N 7.641791 5.251808 5.409866 4.442725 2.188846 8 N 2.555487 5.214212 7.457860 2.798748 4.385228 9 N 9.343754 12.639378 13.276726 9.055628 10.181623 10 C 7.261168 5.785340 5.975644 4.018124 2.082180 11 C 6.583490 3.947922 5.079782 3.768515 1.345083 12 C 4.072238 2.987615 5.803451 2.416283 1.449926 13 C 4.022081 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723425 3.830977 5.624215 2.928521 5.027618 16 C 1.734033 4.174014 7.184706 2.957538 4.272600 17 C 1.716917 6.253449 9.556126 5.014120 5.939975 18 C 2.539502 6.282676 8.831306 4.117091 5.356484 19 C 8.188612 11.525901 12.373242 8.026634 9.186778 20 C 3.984472 7.575615 9.554484 4.799633 6.069667 21 C 4.696574 8.646023 10.900375 6.117823 7.060227 22 C 6.071608 9.877937 11.714461 7.006399 7.971087 23 C 6.755281 10.156922 11.315936 6.806659 8.012631 24 C 6.293543 9.271070 10.028360 5.655556 7.157113 25 C 4.977579 7.949319 9.074468 4.518075 6.133352 26 C 5.240962 2.369173 3.620518 2.355908 2.961308 27 C 6.417425 3.620924 2.346378 2.650796 3.586507 28 C 7.575818 4.072120 1.344007 4.036458 4.583979 29 C 7.802172 3.615401 2.349706 4.947211 5.053259 30 C 6.869407 2.344325 3.607781 4.795260 4.628401 31 C 5.549514 1.353413 4.062899 3.679246 3.617662 32 H 8.066896 6.859445 6.597259 4.739740 3.123490 33 H 6.730697 3.327914 4.891043 4.257219 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211335 35 H 2.834640 2.249576 6.202396 3.358529 4.122316 36 H 2.452738 7.156627 10.634052 6.077807 6.865257 37 H 4.417634 8.637849 11.406654 6.613486 7.306682 38 H 6.770948 10.732676 12.756602 8.026900 8.819917 39 H 7.120633 9.728822 9.891890 5.845365 7.487128 40 H 4.918628 7.345931 8.076869 3.669625 5.634511 41 H 6.582320 4.511638 2.585811 2.263553 3.718125 42 H 8.834632 4.505935 2.589361 5.990215 6.015619 43 H 7.292475 2.556686 4.508712 5.761354 5.358224 44 H 4.094036 2.295703 6.139562 3.359636 2.079054 45 H 3.531392 3.836879 6.740415 2.705416 2.048341 46 H 4.207478 4.672272 5.544077 2.582968 5.136755 47 H 3.481216 4.401042 6.593435 3.918878 5.940890 48 H 4.619410 3.527800 4.881478 3.307974 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482076 6.443343 0.000000 9 N 9.226631 11.342736 7.628482 0.000000 10 C 1.319579 1.359508 5.770123 10.036214 0.000000 11 C 2.201611 1.320761 5.661938 11.376853 2.088952 12 C 2.435769 3.602660 3.348457 10.005693 3.475211 13 C 3.281139 4.363901 2.969615 10.015959 4.256210 14 C 4.615674 5.856866 2.477354 10.048671 5.712438 15 C 5.708993 6.853441 3.164232 10.350424 6.722954 16 C 4.749003 6.427864 1.301753 8.885607 6.008120 17 C 6.099311 8.074733 2.308079 7.753205 7.416372 18 C 5.304608 7.403417 1.381215 6.859983 6.612607 19 C 8.300370 10.467809 6.487942 1.157946 9.191696 20 C 5.693802 7.918939 2.466475 5.385839 6.928488 21 C 6.611561 8.855793 3.731815 4.830907 7.810704 22 C 7.333186 9.587418 4.877088 3.508290 8.431448 23 C 7.243608 9.466391 5.082413 2.596086 8.249673 24 C 6.415864 8.595090 4.250707 3.508462 7.417024 25 C 5.585016 7.778845 2.869286 4.832008 6.711779 26 C 3.966892 4.255789 4.433911 11.371273 4.564696 27 C 4.309447 4.309954 5.216097 11.583684 4.638586 28 C 5.373044 4.838837 6.564553 12.912242 5.451626 29 C 6.065411 5.296594 7.223298 13.976326 6.130122 30 C 5.827478 5.248697 6.683730 13.808645 6.073692 31 C 4.845506 4.745991 5.348105 12.568464 5.338822 32 H 2.099663 2.152073 6.403169 9.774106 1.080750 33 H 3.229925 2.150880 6.134318 12.304596 3.150092 34 H 3.217501 4.979446 1.976961 8.180750 4.341023 35 H 5.108580 6.100739 3.321219 10.943530 6.142663 36 H 6.975684 8.973548 3.350934 7.706434 8.281747 37 H 6.982009 9.175318 4.069058 5.637124 8.205641 38 H 8.167517 10.404972 5.836396 3.487778 9.238080 39 H 6.667191 8.741573 4.893224 3.488135 7.547728 40 H 5.161584 7.248545 2.520732 5.647753 6.258867 41 H 4.109484 4.393243 4.984460 10.807248 4.448874 42 H 7.001840 6.003192 8.298368 14.986524 6.937802 43 H 6.624280 5.926029 7.431452 14.701301 6.846823 44 H 3.264476 3.970736 4.034943 10.905965 4.128856 45 H 2.522228 4.196797 2.734170 9.136986 3.756747 46 H 5.583957 6.872669 2.968143 9.612552 6.585673 47 H 6.624212 7.853818 3.464340 10.531133 7.700266 48 H 6.029488 6.830850 4.169254 11.308417 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518744 1.506673 2.483358 17 C 7.216375 4.762531 4.810455 3.914174 4.677897 18 C 6.681678 4.355882 4.268419 3.669688 4.344132 19 C 10.416613 8.933517 8.936508 8.922323 9.254538 20 C 7.409504 5.334400 5.286929 4.936466 5.475227 21 C 8.398705 6.367462 6.524062 6.143312 6.765014 22 C 9.285888 7.447348 7.593882 7.342762 7.879336 23 C 9.287202 7.636988 7.628061 7.536794 7.918074 24 C 8.404581 6.804743 6.607457 6.599827 6.859158 25 C 7.419882 5.607582 5.350491 5.236928 5.548536 26 C 3.205171 2.506618 1.523976 2.531176 3.006355 27 C 3.594048 3.568980 2.537009 3.623710 3.675211 28 C 4.222013 4.698987 3.806990 4.768802 4.683465 29 C 4.521130 5.054612 4.348157 5.121300 5.137051 30 C 4.213005 4.367994 3.843130 4.414477 4.679501 31 C 3.557297 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181540 6.619169 7.568810 33 H 1.081515 2.856638 3.538437 4.810240 5.840282 34 H 4.351808 2.646196 1.931005 2.508569 3.070562 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138711 5.719018 5.868392 4.950106 5.679110 37 H 8.633934 6.514798 6.807200 6.304223 7.042335 38 H 10.124774 8.307065 8.553997 8.274183 8.860383 39 H 8.659665 7.269177 6.956558 7.080027 7.201795 40 H 6.866581 5.127103 4.638566 4.612625 4.771425 41 H 3.908487 3.821085 2.739792 3.875013 3.818864 42 H 5.344765 6.099648 5.431097 6.173065 6.106080 43 H 4.865555 5.044486 4.688204 5.085152 5.396687 44 H 2.735433 1.091195 2.189015 2.810152 4.234037 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002353 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487256 3.722055 1.400474 26 C 3.861004 6.236260 5.758572 10.318905 6.777138 27 C 4.886595 7.252283 6.584914 10.595249 7.417062 28 C 6.136644 8.537551 7.934976 11.942422 8.798404 29 C 6.574807 8.974373 8.560385 12.966982 9.573349 30 C 5.854583 8.179596 7.946958 12.749740 9.092332 31 C 4.506720 6.814238 6.585726 11.490155 7.752052 32 H 6.804144 8.042617 7.147518 9.022865 7.256881 33 H 5.687867 7.593074 7.199479 11.312887 8.078845 34 H 2.488028 4.243596 3.227801 7.126638 3.828782 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673666 3.405600 39 H 6.185303 5.879681 4.636447 2.673585 3.405832 40 H 3.776382 4.027545 2.685849 4.597475 2.150748 41 H 4.924710 7.180030 6.336573 9.862505 6.983312 42 H 7.639926 10.041113 9.638479 13.991995 10.646734 43 H 6.488475 8.720479 8.631210 13.624330 9.850673 44 H 3.342562 5.069281 4.941298 9.816928 6.063101 45 H 2.572012 3.923570 3.506240 8.053298 4.429949 46 H 2.756918 4.791076 4.173844 8.553393 5.068240 47 H 2.695009 4.494719 4.395683 9.426627 5.580996 48 H 3.437686 5.711742 5.399019 10.228898 6.520748 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086335 9.047950 7.954695 6.739806 27 C 8.738537 9.656451 9.421635 8.214835 7.122580 28 C 10.120454 11.042318 10.789783 9.564607 8.492864 29 C 10.854582 11.875528 11.751697 10.584791 9.432898 30 C 10.305536 11.423903 11.461386 10.390627 9.153046 31 C 8.942647 10.082190 10.175397 9.153633 7.886726 32 H 8.057346 8.513220 8.222642 7.434719 6.917417 33 H 9.090632 10.065558 10.130613 9.236245 8.169385 34 H 5.154214 6.040918 5.872243 4.756060 3.572895 35 H 6.798315 8.069830 8.394564 7.545692 6.169636 36 H 2.924803 4.245393 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129246 8.760772 7.498906 6.507920 42 H 11.933862 12.945199 12.795224 11.608934 10.477284 43 H 11.013739 12.184166 12.307326 11.285668 10.016059 44 H 7.009830 8.170646 8.489930 7.733007 6.498086 45 H 5.365369 6.456644 6.741993 6.029497 4.847029 46 H 6.425024 7.410666 7.279910 6.124882 4.893518 47 H 6.780310 7.933973 8.075660 7.110564 5.798326 48 H 7.825459 8.926266 8.915584 7.805021 6.523232 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532169 5.462006 6.242869 7.012819 7.067962 33 H 3.045916 3.541850 3.909864 3.885644 3.429393 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287321 8.326281 9.605117 10.008580 9.167335 37 H 8.326616 9.165925 10.529940 11.148008 10.475238 38 H 10.060327 10.675462 12.061579 12.863416 12.365184 39 H 8.191130 8.269005 9.570592 10.685180 10.631320 40 H 5.930220 6.197178 7.547906 8.539848 8.353065 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918368 4.970058 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693907 4.799847 5.516133 5.289567 47 H 4.007517 4.730844 5.656447 5.989887 5.435208 48 H 2.667807 3.178177 3.938528 4.280686 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374542 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969840 4.927917 0.000000 35 H 2.796882 7.125156 4.719164 3.514307 0.000000 36 H 7.806049 8.863874 8.517259 5.284332 5.202042 37 H 9.093739 8.522297 9.255466 5.683278 6.805683 38 H 11.009839 9.281935 10.905778 7.064997 8.938925 39 H 9.467038 7.470004 9.522414 5.036763 8.088367 40 H 7.143063 6.522905 7.582630 2.782100 5.628248 41 H 3.371854 5.124217 4.131599 3.185920 4.516426 42 H 3.388285 7.770970 4.647659 6.937098 6.028659 43 H 2.134573 7.861050 3.941257 6.556686 4.534349 44 H 2.800193 5.165191 2.693356 3.631607 2.579423 45 H 4.099314 4.605136 3.798213 2.526677 3.094747 46 H 4.288233 7.320810 6.178265 2.622833 3.062951 47 H 4.441881 8.546472 6.759163 3.892469 2.514694 48 H 3.111373 7.776526 5.647431 3.724587 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304477 0.000000 38 H 4.709017 2.464096 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753939 4.298274 4.959764 2.479107 0.000000 41 H 8.256801 8.866056 10.171231 7.448364 5.535006 42 H 11.070794 12.231090 13.937438 11.670294 9.564900 43 H 9.656348 11.097761 13.092248 11.580597 9.260358 44 H 5.955218 7.009414 8.973285 8.261373 6.070361 45 H 4.829202 5.475344 7.278112 6.601156 4.538541 46 H 5.804309 6.860683 8.437844 6.352996 4.008962 47 H 5.388540 6.968585 8.867196 7.527326 5.132951 48 H 6.710728 8.105306 9.917949 8.070466 5.680421 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967392 4.507337 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522394 6.479084 6.126365 4.755357 4.377983 47 H 4.895800 6.910307 6.019845 4.914843 4.848755 48 H 3.518342 5.183177 4.621492 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866405735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000007 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3027 2461. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000128 -0.000002956 -0.000001208 2 9 -0.000001009 -0.000001304 -0.000000249 3 9 0.000001009 0.000002816 0.000000868 4 8 0.000000419 0.000000812 0.000000216 5 7 -0.000002061 0.000000831 0.000000763 6 7 -0.000001869 0.000001227 0.000001133 7 7 -0.000003003 0.000002137 0.000001719 8 7 0.000000632 -0.000000760 -0.000000622 9 7 0.000001326 0.000001296 0.000000199 10 6 -0.000002567 0.000002242 0.000001557 11 6 -0.000002411 0.000001247 0.000001132 12 6 -0.000001493 -0.000000345 0.000000298 13 6 -0.000000095 0.000000011 0.000000030 14 6 0.000000517 -0.000001099 -0.000000549 15 6 0.000001808 -0.000000863 -0.000000846 16 6 0.000000393 -0.000001533 -0.000000749 17 6 0.000000083 -0.000002590 -0.000001119 18 6 0.000000379 -0.000001481 -0.000000657 19 6 0.000000971 0.000000877 -0.000000155 20 6 0.000000645 -0.000000899 -0.000000544 21 6 0.000000203 -0.000001417 -0.000000508 22 6 0.000000542 -0.000000899 -0.000000498 23 6 0.000001021 0.000000204 -0.000000112 24 6 0.000001362 0.000000732 0.000000103 25 6 0.000001280 0.000000148 -0.000000286 26 6 -0.000000018 0.000000371 0.000000181 27 6 0.000000485 0.000001424 0.000000409 28 6 0.000000456 0.000001801 0.000000614 29 6 0.000000077 0.000001131 0.000000465 30 6 -0.000000419 0.000000088 0.000000122 31 6 -0.000000462 -0.000000296 -0.000000008 32 1 -0.000002784 0.000002882 0.000001926 33 1 -0.000002558 0.000000777 0.000001059 34 1 0.000000506 0.000000557 0.000000086 35 1 0.000000125 -0.000001734 -0.000000736 36 1 0.000000050 -0.000003244 -0.000001328 37 1 -0.000000272 -0.000002203 -0.000000847 38 1 0.000000057 -0.000001213 -0.000000553 39 1 0.000001800 0.000001589 0.000000129 40 1 0.000001499 0.000000576 -0.000000204 41 1 0.000000835 0.000001968 0.000000579 42 1 0.000000099 0.000001451 0.000000577 43 1 -0.000000814 -0.000000472 0.000000036 44 1 -0.000001812 -0.000000888 0.000000147 45 1 -0.000001443 -0.000000550 0.000000177 46 1 0.000002219 -0.000000212 -0.000000696 47 1 0.000002252 -0.000001612 -0.000001280 48 1 0.000001910 -0.000000625 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003244 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000054 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.36D-12 DEPred=-1.58D-12 R= 8.63D-01 Trust test= 8.63D-01 RLast= 1.46D-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 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-6.68858226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.327618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962981 7.948264 6.665625 2 9 0 -2.010517 10.803506 2.889487 3 9 0 2.351576 9.527660 -0.056476 4 8 0 1.107001 8.410705 4.443490 5 7 0 1.133774 11.171669 5.057070 6 7 0 2.183379 10.902657 5.859202 7 7 0 2.699755 12.558006 4.411457 8 7 0 -0.483236 7.355956 6.490836 9 7 0 3.712853 4.223836 12.038483 10 6 0 3.095171 11.758117 5.437169 11 6 0 1.460171 12.154679 4.198930 12 6 0 -0.086801 10.393276 5.138237 13 6 0 -0.044894 9.172962 4.183260 14 6 0 -1.330335 8.308384 4.366549 15 6 0 -1.303954 7.079810 3.447375 16 6 0 -1.463460 7.861257 5.799175 17 6 0 -2.194632 7.256372 8.036293 18 6 0 -0.876050 7.013163 7.769877 19 6 0 2.938087 4.697255 11.319837 20 6 0 0.107400 6.424090 8.696799 21 6 0 -0.143057 6.371290 10.074289 22 6 0 0.779556 5.802846 10.938214 23 6 0 1.975704 5.284919 10.427247 24 6 0 2.242339 5.339684 9.054899 25 6 0 1.310075 5.907221 8.199059 26 6 0 0.061692 9.664238 2.744583 27 6 0 1.175933 9.352365 1.966548 28 6 0 1.266816 9.841272 0.672426 29 6 0 0.287971 10.639881 0.103576 30 6 0 -0.828554 10.957026 0.870762 31 6 0 -0.919286 10.467365 2.162885 32 1 0 4.076043 11.811276 5.887818 33 1 0 0.771389 12.538918 3.458921 34 1 0 0.972243 7.973943 5.304223 35 1 0 -2.195428 8.928858 4.119157 36 1 0 -2.751116 7.052077 8.938924 37 1 0 -1.057156 6.791663 10.479493 38 1 0 0.584298 5.765112 12.003827 39 1 0 3.171264 4.936962 8.667248 40 1 0 1.505687 5.947086 7.133797 41 1 0 1.965935 8.735285 2.374541 42 1 0 0.401515 11.001164 -0.911365 43 1 0 -1.627570 11.577938 0.483193 44 1 0 -0.935353 11.038186 4.904236 45 1 0 -0.170898 10.053419 6.171995 46 1 0 -0.416227 6.479050 3.655954 47 1 0 -2.192001 6.465914 3.611637 48 1 0 -1.283480 7.386429 2.399200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828956 0.000000 3 F 8.713532 5.416118 0.000000 4 O 4.660096 4.226032 4.800651 0.000000 5 N 5.455382 3.836734 5.507646 2.828449 0.000000 6 N 5.988637 5.139825 6.075702 3.061479 1.348130 7 N 7.641831 5.251793 5.409866 4.442747 2.188846 8 N 2.555487 5.214202 7.457864 2.798745 4.385210 9 N 9.343753 12.639349 13.276733 9.055620 10.181560 10 C 7.261218 5.785327 5.975617 4.018132 2.082180 11 C 6.583524 3.947908 5.079794 3.768538 1.345083 12 C 4.072273 2.987616 5.803449 2.416283 1.449927 13 C 4.022096 2.862900 4.883056 1.405567 2.479442 14 C 2.842705 2.978253 5.882707 2.440696 3.840189 15 C 3.723402 3.830977 5.624219 2.928520 5.027619 16 C 1.734033 4.174013 7.184709 2.957540 4.272607 17 C 1.716917 6.253452 9.556132 5.014130 5.940000 18 C 2.539502 6.282669 8.831311 4.117094 5.356481 19 C 8.188611 11.525874 12.373249 8.026626 9.186720 20 C 3.984471 7.575601 9.554491 4.799633 6.069644 21 C 4.696574 8.646000 10.900378 6.117822 7.060200 22 C 6.071607 9.877911 11.714465 7.006396 7.971047 23 C 6.755281 10.156899 11.315943 6.806653 8.012582 24 C 6.293542 9.271054 10.028371 5.655550 7.157067 25 C 4.977578 7.949308 9.074478 4.518072 6.133318 26 C 5.240972 2.369173 3.620518 2.355908 2.961301 27 C 6.417432 3.620924 2.346378 2.650795 3.586499 28 C 7.575823 4.072120 1.344007 4.036457 4.583968 29 C 7.802178 3.615401 2.349706 4.947211 5.053246 30 C 6.869416 2.344325 3.607781 4.795260 4.628389 31 C 5.549525 1.353413 4.062898 3.679245 3.617652 32 H 8.066951 6.859431 6.597221 4.739744 3.123490 33 H 6.730719 3.327899 4.891081 4.257247 2.134192 34 H 4.164141 4.768043 5.749233 0.974567 3.211328 35 H 2.834643 2.249575 6.202396 3.358529 4.122314 36 H 2.452739 7.156634 10.634059 6.077818 6.865290 37 H 4.417633 8.637822 11.406654 6.613486 7.306661 38 H 6.770948 10.732645 12.756603 8.026896 8.819875 39 H 7.120632 9.728809 9.891903 5.845358 7.487077 40 H 4.918627 7.345929 8.076884 3.669621 5.634481 41 H 6.582326 4.511638 2.585811 2.263552 3.718121 42 H 8.834638 4.505934 2.589361 5.990214 6.015605 43 H 7.292484 2.556686 4.508712 5.761353 5.358211 44 H 4.094067 2.295706 6.139565 3.359636 2.079053 45 H 3.531441 3.836885 6.740411 2.705413 2.048342 46 H 4.207454 4.672274 5.544086 2.582969 5.136760 47 H 3.481180 4.401039 6.593438 3.918878 5.940891 48 H 4.619390 3.527801 4.881480 3.307970 5.218758 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482062 6.443336 0.000000 9 N 9.226562 11.342676 7.628481 0.000000 10 C 1.319579 1.359508 5.770115 10.036148 0.000000 11 C 2.201611 1.320761 5.661925 11.376794 2.088952 12 C 2.435770 3.602661 3.348431 10.005636 3.475212 13 C 3.281132 4.363908 2.969606 10.015940 4.256210 14 C 4.615674 5.856870 2.477356 10.048674 5.712441 15 C 5.708990 6.853450 3.164252 10.350462 6.722956 16 C 4.749015 6.427875 1.301753 8.885607 6.008134 17 C 6.099352 8.074762 2.308079 7.753205 7.416412 18 C 5.304616 7.403422 1.381216 6.859983 6.612618 19 C 8.300309 10.467756 6.487942 1.157946 9.191639 20 C 5.693787 7.918926 2.466475 5.385839 6.928478 21 C 6.611546 8.855772 3.731812 4.830906 7.810692 22 C 7.333155 9.587383 4.877086 3.508289 8.431419 23 C 7.243559 9.466350 5.082413 2.596086 8.249629 24 C 6.415810 8.595055 4.250710 3.508462 7.416979 25 C 5.584978 7.778823 2.869290 4.832008 6.711751 26 C 3.966874 4.255789 4.433906 11.371259 4.564684 27 C 4.309421 4.309959 5.216097 11.583680 4.638569 28 C 5.373013 4.838833 6.564554 12.912240 5.451600 29 C 6.065382 5.296579 7.223297 13.976318 6.130093 30 C 5.827455 5.248678 6.683725 13.808629 6.073667 31 C 4.845489 4.745978 5.348098 12.568444 5.338804 32 H 2.099663 2.152073 6.403165 9.774038 1.080750 33 H 3.229925 2.150880 6.134304 12.304539 3.150092 34 H 3.217486 4.979454 1.976962 8.180740 4.341022 35 H 5.108580 6.100736 3.321216 10.943525 6.142662 36 H 6.975737 8.973585 3.350934 7.706433 8.281798 37 H 6.982007 9.175302 4.069053 5.637124 8.205639 38 H 8.167486 10.404934 5.836393 3.487777 9.238051 39 H 6.667125 8.741533 4.893228 3.488135 7.547672 40 H 5.161544 7.248531 2.520740 5.647754 6.258841 41 H 4.109458 4.393257 4.984463 10.807250 4.448862 42 H 7.001809 6.003174 8.298368 14.986518 6.937769 43 H 6.624259 5.926005 7.431446 14.701280 6.846796 44 H 3.264478 3.970730 4.034913 10.905900 4.128855 45 H 2.522234 4.196796 2.734139 9.136916 3.756750 46 H 5.583955 6.872688 2.968166 9.612601 6.585680 47 H 6.624212 7.853826 3.464367 10.531189 7.700270 48 H 6.029476 6.830853 4.169269 11.308453 6.893003 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340075 1.550130 0.000000 14 C 4.754892 2.547283 1.559951 0.000000 15 C 5.827479 3.914018 2.551087 1.534592 0.000000 16 C 5.435243 2.956881 2.518746 1.506673 2.483358 17 C 7.216394 4.762546 4.810463 3.914174 4.677890 18 C 6.681675 4.355870 4.268416 3.669689 4.344142 19 C 10.416560 8.933464 8.936491 8.922325 9.254574 20 C 7.409485 5.334371 5.286921 4.936468 5.475248 21 C 8.398677 6.367428 6.524050 6.143310 6.765033 22 C 9.285848 7.447305 7.593867 7.342761 7.879360 23 C 9.287158 7.636941 7.628045 7.536797 7.918106 24 C 8.404545 6.804698 6.607445 6.599834 6.859195 25 C 7.419858 5.607547 5.350482 5.236935 5.548569 26 C 3.205177 2.506617 1.523976 2.531176 3.006356 27 C 3.594062 3.568978 2.537009 3.623711 3.675214 28 C 4.222021 4.698985 3.806990 4.768803 4.683468 29 C 4.521127 5.054611 4.348157 5.121302 5.137054 30 C 4.212996 4.367993 3.843130 4.414478 4.679503 31 C 3.557291 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461151 5.181538 6.619171 7.568811 33 H 1.081515 2.856637 3.538452 4.810244 5.840295 34 H 4.351815 2.646186 1.931003 2.508575 3.070575 35 H 4.876032 2.762128 2.165293 1.092967 2.159860 36 H 8.138737 5.719039 5.868402 4.950106 5.679099 37 H 8.633907 6.514769 6.807188 6.304217 7.042345 38 H 10.124728 8.307020 8.553981 8.274180 8.860406 39 H 8.659627 7.269131 6.956546 7.080035 7.201837 40 H 6.866565 5.127073 4.638561 4.612636 4.771462 41 H 3.908509 3.821083 2.739791 3.875014 3.818867 42 H 5.344760 6.099645 5.431096 6.173066 6.106084 43 H 4.865539 5.044485 4.688204 5.085153 5.396689 44 H 2.735425 1.091195 2.189014 2.810149 4.234035 45 H 3.311897 1.091434 2.178565 2.765696 4.189239 46 H 6.002370 4.198434 2.770036 2.164948 1.092005 47 H 6.785670 4.710259 3.502132 2.169575 1.092006 48 H 5.788165 4.239752 2.812235 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430061 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024196 2.501918 3.721186 1.401069 22 C 5.973098 4.402236 3.774156 2.455040 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539947 4.939430 3.765124 2.454939 2.421185 25 C 4.155743 3.758946 2.487257 3.722055 1.400474 26 C 3.861005 6.236266 5.758571 10.318893 6.777133 27 C 4.886597 7.252289 6.584917 10.595246 7.417064 28 C 6.136646 8.537556 7.934979 11.942421 8.798406 29 C 6.574809 8.974378 8.560386 12.966975 9.573348 30 C 5.854584 8.179600 7.946956 12.749725 9.092326 31 C 4.506720 6.814242 6.585722 11.490137 7.752044 32 H 6.804160 8.042665 7.147535 9.022807 7.256877 33 H 5.687869 7.593083 7.199470 11.312836 8.078822 34 H 2.488036 4.243609 3.227807 7.126629 3.828782 35 H 2.120851 4.259244 4.328787 9.803531 5.703655 36 H 3.488676 1.079887 2.209991 6.601588 2.936683 37 H 4.818142 2.734782 2.724680 4.588538 2.160855 38 H 6.861839 5.068297 4.649363 2.673665 3.405600 39 H 6.185306 5.879678 4.636447 2.673585 3.405832 40 H 3.776387 4.027542 2.685850 4.597475 2.150748 41 H 4.924712 7.180037 6.336579 9.862509 6.983317 42 H 7.639928 10.041117 9.638480 13.991990 10.646734 43 H 6.488475 8.720482 8.631206 13.624311 9.850664 44 H 3.342557 5.069287 4.941278 9.816867 6.063064 45 H 2.572019 3.923593 3.506227 8.053232 4.429911 46 H 2.756917 4.791067 4.173857 8.553439 5.068267 47 H 2.695010 4.494709 4.395699 9.426680 5.581027 48 H 3.437686 5.711736 5.399028 10.228932 6.520767 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038036 9.086323 9.047939 7.954689 6.739803 27 C 8.738535 9.656448 9.421633 8.214837 7.122584 28 C 10.120451 11.042315 10.789783 9.564611 8.492870 29 C 10.854574 11.875519 11.751692 10.584792 9.432901 30 C 10.305523 11.423887 11.461373 10.390622 9.153044 31 C 8.942632 10.082172 10.175381 9.153624 7.886720 32 H 8.057343 8.513199 8.222601 7.434673 6.917390 33 H 9.090596 10.065514 10.130570 9.236213 8.169364 34 H 5.154214 6.040915 5.872237 4.756052 3.572891 35 H 6.798306 8.069821 8.394560 7.545693 6.169638 36 H 2.924807 4.245395 5.261253 5.280183 4.283850 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.326009 9.129249 8.760776 7.498912 6.507927 42 H 11.933855 12.945191 12.795221 11.608937 10.477289 43 H 11.013722 12.184145 12.307310 11.285661 10.016056 44 H 7.009786 8.170593 8.489875 7.732959 6.498046 45 H 5.365328 6.456592 6.741933 6.029440 4.846981 46 H 6.425049 7.410699 7.279952 6.124927 4.893558 47 H 6.780338 7.934011 8.075708 7.110616 5.798371 48 H 7.825475 8.926288 8.915614 7.805056 6.523263 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532152 5.461981 6.242835 7.012783 7.067932 33 H 3.045937 3.541885 3.909896 3.885663 3.429397 34 H 3.199681 3.616851 5.002722 5.884062 5.638904 35 H 2.743143 4.022333 4.969868 5.021929 4.066189 36 H 7.287328 8.326288 9.605123 10.008585 9.167341 37 H 8.326605 9.165921 10.529934 11.147996 10.475220 38 H 10.060313 10.675456 12.061573 12.863404 12.365163 39 H 8.191126 8.269009 9.570599 10.685184 10.631318 40 H 5.930222 6.197186 7.547917 8.539857 8.353071 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380722 2.166416 1.083590 44 H 2.746987 3.991182 4.918370 4.970062 4.035704 45 H 3.457269 4.471153 5.688346 6.113935 5.417757 46 H 3.347301 3.693914 4.799855 5.516140 5.289572 47 H 4.007517 4.730845 5.656449 5.989888 5.435207 48 H 2.667807 3.178177 3.938529 4.280689 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374522 0.000000 33 H 2.971434 4.165302 0.000000 34 H 4.434302 4.969837 4.927928 0.000000 35 H 2.796881 7.125156 4.719158 3.514311 0.000000 36 H 7.806056 8.863934 8.517272 5.284345 5.202043 37 H 9.093721 8.522307 9.255428 5.683280 6.805669 38 H 11.009817 9.281914 10.905726 7.064993 8.938913 39 H 9.467032 7.469942 9.522385 5.036754 8.088371 40 H 7.143064 6.522876 7.582622 2.782095 5.628256 41 H 3.371854 5.124196 4.131639 3.185922 4.516426 42 H 3.388285 7.770929 4.647676 6.937099 6.028659 43 H 2.134573 7.861019 3.941249 6.556686 4.534349 44 H 2.800196 5.165191 2.693344 3.631597 2.579419 45 H 4.099316 4.605141 3.798207 2.526662 3.094754 46 H 4.288236 7.320815 6.178288 2.622850 3.062951 47 H 4.441880 8.546477 6.759170 3.892485 2.514693 48 H 3.111374 7.776517 5.647445 3.724597 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304489 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294610 4.960210 4.302439 0.000000 40 H 4.753931 4.298274 4.959764 2.479107 0.000000 41 H 8.256809 8.866058 10.171233 7.448371 5.535015 42 H 11.070799 12.231078 13.937426 11.670300 9.564912 43 H 9.656354 11.097739 13.092222 11.580593 9.260362 44 H 5.955231 7.009371 8.973228 8.261325 6.070331 45 H 4.829232 5.475313 7.278060 6.601096 4.538498 46 H 5.804295 6.860700 8.437875 6.353047 4.009006 47 H 5.388523 6.968603 8.867232 7.527384 5.132999 48 H 6.710719 8.105313 9.917969 8.070506 5.680455 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967396 4.507340 0.000000 45 H 4.552382 7.169370 6.067002 1.778024 0.000000 46 H 3.522401 6.479091 6.126370 4.755357 4.377985 47 H 4.895803 6.910309 6.019845 4.914839 4.848760 48 H 3.518341 5.183181 4.621496 4.442041 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722458 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870703436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000061 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1721. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3503 3328. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1109 590. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000079 -0.000002818 -0.000001194 2 9 -0.000000941 -0.000001338 -0.000000278 3 9 0.000000959 0.000002816 0.000000912 4 8 0.000000386 0.000000934 0.000000247 5 7 -0.000002079 0.000000482 0.000001177 6 7 -0.000002211 0.000001680 0.000001070 7 7 -0.000002653 0.000002122 0.000001579 8 7 0.000000581 -0.000001040 -0.000000420 9 7 0.000001284 0.000001210 0.000000148 10 6 -0.000002642 0.000002123 0.000001604 11 6 -0.000002466 0.000001108 0.000001155 12 6 -0.000001156 -0.000000037 0.000000187 13 6 -0.000000021 -0.000000219 -0.000000013 14 6 0.000000467 -0.000001095 -0.000000623 15 6 0.000001827 -0.000000878 -0.000000900 16 6 0.000000510 -0.000001410 -0.000000650 17 6 0.000000355 -0.000002585 -0.000001108 18 6 0.000000542 -0.000001476 -0.000000755 19 6 0.000001357 0.000000740 0.000000208 20 6 0.000000567 -0.000000876 -0.000000574 21 6 0.000000211 -0.000001295 -0.000000741 22 6 0.000000116 -0.000000765 -0.000000360 23 6 0.000000962 0.000000224 -0.000000226 24 6 0.000001412 0.000000789 -0.000000357 25 6 0.000001112 0.000000183 -0.000000234 26 6 -0.000000075 0.000000384 0.000000110 27 6 0.000000417 0.000001452 0.000000582 28 6 0.000000685 0.000001774 0.000000467 29 6 0.000000011 0.000001133 0.000000425 30 6 -0.000000547 0.000000073 0.000000261 31 6 -0.000000470 -0.000000257 0.000000002 32 1 -0.000002762 0.000002915 0.000001954 33 1 -0.000002647 0.000000865 0.000000953 34 1 0.000000469 0.000000484 0.000000104 35 1 0.000000099 -0.000001759 -0.000000753 36 1 0.000000005 -0.000003227 -0.000001334 37 1 -0.000000231 -0.000002239 -0.000000818 38 1 0.000000067 -0.000001250 -0.000000464 39 1 0.000001859 0.000001550 0.000000145 40 1 0.000001546 0.000000572 -0.000000139 41 1 0.000000842 0.000001983 0.000000567 42 1 0.000000102 0.000001441 0.000000525 43 1 -0.000000818 -0.000000498 0.000000013 44 1 -0.000001867 -0.000000919 0.000000128 45 1 -0.000001497 -0.000000598 0.000000138 46 1 0.000002247 -0.000000209 -0.000000676 47 1 0.000002264 -0.000001619 -0.000001265 48 1 0.000001902 -0.000000627 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003227 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000066 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= -1.09D-11 DEPred=-2.33D-11 R= 4.69D-01 Trust test= 4.69D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.21273167D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023876D-03 Skip linear search -- no minimum in search direction. 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 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13980 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.061663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962959 7.948333 6.665653 2 9 0 -2.010529 10.803488 2.889463 3 9 0 2.351584 9.527644 -0.056471 4 8 0 1.107008 8.410741 4.443509 5 7 0 1.133751 11.171701 5.057070 6 7 0 2.183338 10.902711 5.859234 7 7 0 2.699752 12.558014 4.411448 8 7 0 -0.483231 7.355959 6.490840 9 7 0 3.712835 4.223745 12.038452 10 6 0 3.095142 11.758155 5.437194 11 6 0 1.460171 12.154684 4.198906 12 6 0 -0.086822 10.393305 5.138226 13 6 0 -0.044895 9.172981 4.183262 14 6 0 -1.330326 8.308389 4.366555 15 6 0 -1.303925 7.079804 3.447396 16 6 0 -1.463450 7.861279 5.799187 17 6 0 -2.194611 7.256433 8.036318 18 6 0 -0.876039 7.013186 7.769889 19 6 0 2.938075 4.697186 11.319814 20 6 0 0.107406 6.424092 8.696802 21 6 0 -0.143050 6.371276 10.074291 22 6 0 0.779556 5.802809 10.938208 23 6 0 1.975699 5.284876 10.427234 24 6 0 2.242333 5.339657 9.054886 25 6 0 1.310074 5.907215 8.199055 26 6 0 0.061692 9.664240 2.744580 27 6 0 1.175938 9.352367 1.966552 28 6 0 1.266819 9.841257 0.672424 29 6 0 0.287968 10.639848 0.103560 30 6 0 -0.828562 10.956994 0.870739 31 6 0 -0.919292 10.467349 2.162869 32 1 0 4.076004 11.811325 5.887865 33 1 0 0.771406 12.538904 3.458871 34 1 0 0.972244 7.973970 5.304236 35 1 0 -2.195426 8.928849 4.119152 36 1 0 -2.751091 7.052160 8.938957 37 1 0 -1.057145 6.791651 10.479502 38 1 0 0.584297 5.765062 12.003821 39 1 0 3.171254 4.936930 8.667229 40 1 0 1.505686 5.947093 7.133793 41 1 0 1.965945 8.735300 2.374556 42 1 0 0.401510 11.001118 -0.911386 43 1 0 -1.627583 11.577891 0.483160 44 1 0 -0.935374 11.038208 4.904206 45 1 0 -0.170931 10.053458 6.171985 46 1 0 -0.416190 6.479061 3.655985 47 1 0 -2.191963 6.465897 3.611665 48 1 0 -1.283454 7.386412 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828939 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660083 4.226031 4.800652 0.000000 5 N 5.455335 3.836743 5.507662 2.828440 0.000000 6 N 5.988575 5.139834 6.075745 3.061483 1.348130 7 N 7.641786 5.251813 5.409868 4.442717 2.188846 8 N 2.555487 5.214213 7.457860 2.798748 4.385228 9 N 9.343754 12.639379 13.276728 9.055630 10.181624 10 C 7.261160 5.785343 5.975652 4.018117 2.082180 11 C 6.583487 3.947927 5.079783 3.768509 1.345083 12 C 4.072234 2.987613 5.803453 2.416283 1.449926 13 C 4.022080 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978254 5.882704 2.440696 3.840188 15 C 3.723428 3.830979 5.624211 2.928520 5.027618 16 C 1.734033 4.174013 7.184705 2.957537 4.272598 17 C 1.716917 6.253447 9.556125 5.014119 5.939970 18 C 2.539502 6.282676 8.831305 4.117091 5.356481 19 C 8.188612 11.525902 12.373244 8.026635 9.186778 20 C 3.984472 7.575616 9.554484 4.799634 6.069665 21 C 4.696574 8.646025 10.900377 6.117824 7.060228 22 C 6.071608 9.877939 11.714463 7.006401 7.971089 23 C 6.755282 10.156923 11.315938 6.806660 8.012631 24 C 6.293543 9.271069 10.028360 5.655556 7.157111 25 C 4.977579 7.949318 9.074467 4.518075 6.133349 26 C 5.240961 2.369173 3.620518 2.355908 2.961311 27 C 6.417424 3.620924 2.346378 2.650797 3.586511 28 C 7.575816 4.072120 1.344007 4.036459 4.583984 29 C 7.802170 3.615401 2.349706 4.947212 5.053264 30 C 6.869405 2.344325 3.607781 4.795260 4.628406 31 C 5.549512 1.353413 4.062899 3.679246 3.617665 32 H 8.066886 6.859448 6.597269 4.739733 3.123490 33 H 6.730696 3.327920 4.891040 4.257214 2.134192 34 H 4.164124 4.768043 5.749232 0.974567 3.211334 35 H 2.834640 2.249577 6.202394 3.358529 4.122317 36 H 2.452738 7.156624 10.634051 6.077806 6.865251 37 H 4.417633 8.637851 11.406657 6.613488 7.306685 38 H 6.770947 10.732678 12.756605 8.026902 8.819921 39 H 7.120633 9.728821 9.891889 5.845364 7.487125 40 H 4.918629 7.345930 8.076867 3.669623 5.634505 41 H 6.582319 4.511638 2.585811 2.263554 3.718128 42 H 8.834630 4.505935 2.589362 5.990216 6.015625 43 H 7.292472 2.556686 4.508712 5.761354 5.358229 44 H 4.094035 2.295701 6.139562 3.359636 2.079055 45 H 3.531385 3.836876 6.740418 2.705417 2.048341 46 H 4.207481 4.672274 5.544074 2.582966 5.136753 47 H 3.481221 4.401044 6.593431 3.918876 5.940889 48 H 4.619412 3.527803 4.881474 3.307973 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482072 6.443340 0.000000 9 N 9.226629 11.342732 7.628482 0.000000 10 C 1.319579 1.359508 5.770117 10.036209 0.000000 11 C 2.201611 1.320761 5.661937 11.376852 2.088952 12 C 2.435769 3.602661 3.348459 10.005698 3.475211 13 C 3.281138 4.363898 2.969616 10.015961 4.256208 14 C 4.615672 5.856864 2.477354 10.048671 5.712436 15 C 5.708991 6.853438 3.164230 10.350420 6.722950 16 C 4.748998 6.427860 1.301753 8.885607 6.008115 17 C 6.099302 8.074728 2.308079 7.753206 7.416363 18 C 5.304601 7.403413 1.381215 6.859984 6.612599 19 C 8.300368 10.467804 6.487943 1.157947 9.191690 20 C 5.693797 7.918935 2.466475 5.385840 6.928481 21 C 6.611558 8.855792 3.731815 4.830907 7.810700 22 C 7.333185 9.587416 4.877088 3.508291 8.431444 23 C 7.243605 9.466386 5.082413 2.596086 8.249666 24 C 6.415859 8.595081 4.250706 3.508462 7.417014 25 C 5.585010 7.778836 2.869286 4.832008 6.711769 26 C 3.966895 4.255789 4.433911 11.371274 4.564698 27 C 4.309454 4.309954 5.216097 11.583685 4.638590 28 C 5.373052 4.838840 6.564553 12.912244 5.451633 29 C 6.065419 5.296600 7.223298 13.976328 6.130130 30 C 5.827484 5.248704 6.683730 13.808647 6.073699 31 C 4.845510 4.745995 5.348105 12.568466 5.338826 32 H 2.099663 2.152073 6.403163 9.774098 1.080750 33 H 3.229925 2.150881 6.134319 12.304596 3.150092 34 H 3.217499 4.979439 1.976961 8.180751 4.341018 35 H 5.108580 6.100741 3.321219 10.943531 6.142664 36 H 6.975674 8.973542 3.350934 7.706435 8.281737 37 H 6.982007 9.175320 4.069059 5.637125 8.205639 38 H 8.167516 10.404973 5.836396 3.487779 9.238078 39 H 6.667186 8.741562 4.893223 3.488135 7.547717 40 H 5.161576 7.248533 2.520731 5.647753 6.258855 41 H 4.109490 4.393239 4.984460 10.807249 4.448876 42 H 7.001849 6.003200 8.298368 14.986526 6.937812 43 H 6.624286 5.926038 7.431452 14.701303 6.846831 44 H 3.264476 3.970738 4.034947 10.905972 4.128857 45 H 2.522227 4.196798 2.734173 9.136992 3.756746 46 H 5.583953 6.872663 2.968139 9.612547 6.585666 47 H 6.624209 7.853815 3.464336 10.531127 7.700262 48 H 6.029487 6.830847 4.169251 11.308413 6.893007 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550131 0.000000 14 C 4.754888 2.547284 1.559951 0.000000 15 C 5.827469 3.914018 2.551087 1.534592 0.000000 16 C 5.435235 2.956879 2.518744 1.506673 2.483359 17 C 7.216372 4.762529 4.810455 3.914174 4.677897 18 C 6.681676 4.355883 4.268419 3.669688 4.344130 19 C 10.416612 8.933522 8.936510 8.922323 9.254534 20 C 7.409503 5.334402 5.286930 4.936466 5.475224 21 C 8.398707 6.367466 6.524064 6.143312 6.765011 22 C 9.285890 7.447353 7.593884 7.342763 7.879332 23 C 9.287201 7.636992 7.628063 7.536794 7.918070 24 C 8.404577 6.804745 6.607458 6.599827 6.859154 25 C 7.419878 5.607584 5.350491 5.236927 5.548533 26 C 3.205171 2.506618 1.523976 2.531176 3.006355 27 C 3.594047 3.568982 2.537009 3.623709 3.675209 28 C 4.222015 4.698988 3.806990 4.768800 4.683463 29 C 4.521134 5.054613 4.348157 5.121299 5.137049 30 C 4.213011 4.367994 3.843130 4.414477 4.679501 31 C 3.557301 3.090508 2.553811 3.112280 3.643270 32 H 3.132580 4.461149 5.181538 6.619165 7.568805 33 H 1.081515 2.856638 3.538436 4.810241 5.840282 34 H 4.351804 2.646198 1.931005 2.508567 3.070558 35 H 4.876040 2.762129 2.165294 1.092967 2.159861 36 H 8.138707 5.719016 5.868391 4.950105 5.679111 37 H 8.633938 6.514804 6.807203 6.304224 7.042332 38 H 10.124777 8.307071 8.554001 8.274184 8.860380 39 H 8.659658 7.269178 6.956558 7.080025 7.201791 40 H 6.866573 5.127102 4.638565 4.612623 4.771422 41 H 3.908484 3.821087 2.739792 3.875012 3.818861 42 H 5.344770 6.099649 5.431096 6.173063 6.106079 43 H 4.865562 5.044485 4.688204 5.085151 5.396688 44 H 2.735435 1.091195 2.189015 2.810154 4.234039 45 H 3.311900 1.091434 2.178565 2.765690 4.189234 46 H 6.002349 4.198432 2.770033 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758949 2.487256 3.722055 1.400474 26 C 3.861004 6.236259 5.758572 10.318907 6.777138 27 C 4.886594 7.252282 6.584914 10.595251 7.417063 28 C 6.136643 8.537550 7.934976 11.942424 8.798404 29 C 6.574806 8.974372 8.560385 12.966984 9.573350 30 C 5.854582 8.179594 7.946958 12.749742 9.092332 31 C 4.506719 6.814237 6.585726 11.490157 7.752053 32 H 6.804137 8.042606 7.147508 9.022856 7.256872 33 H 5.687867 7.593074 7.199479 11.312887 8.078846 34 H 2.488027 4.243595 3.227800 7.126639 3.828782 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818147 2.734776 2.724680 4.588539 2.160855 38 H 6.861842 5.068294 4.649363 2.673666 3.405601 39 H 6.185302 5.879682 4.636447 2.673585 3.405832 40 H 3.776381 4.027546 2.685849 4.597475 2.150748 41 H 4.924709 7.180029 6.336573 9.862507 6.983312 42 H 7.639925 10.041112 9.638479 13.991997 10.646735 43 H 6.488474 8.720477 8.631209 13.624332 9.850673 44 H 3.342564 5.069282 4.941301 9.816934 6.063105 45 H 2.572009 3.923566 3.506241 8.053304 4.429952 46 H 2.756918 4.791076 4.173842 8.553388 5.068236 47 H 2.695009 4.494720 4.395681 9.426622 5.580992 48 H 3.437686 5.711742 5.399018 10.228894 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038047 9.086337 9.047951 7.954695 6.739806 27 C 8.738539 9.656454 9.421636 8.214835 7.122580 28 C 10.120456 11.042320 10.789784 9.564607 8.492864 29 C 10.854583 11.875530 11.751698 10.584791 9.432898 30 C 10.305538 11.423905 11.461387 10.390627 9.153045 31 C 8.942649 10.082193 10.175398 9.153633 7.886725 32 H 8.057340 8.513214 8.222633 7.434707 6.917404 33 H 9.090636 10.065562 10.130613 9.236242 8.169382 34 H 5.154215 6.040920 5.872244 4.756060 3.572895 35 H 6.798317 8.069831 8.394565 7.545692 6.169636 36 H 2.924802 4.245392 5.261255 5.280189 4.283856 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326007 9.129248 8.760773 7.498906 6.507919 42 H 11.933864 12.945201 12.795226 11.608934 10.477284 43 H 11.013741 12.184168 12.307327 11.285668 10.016059 44 H 7.009837 8.170653 8.489936 7.733011 6.498089 45 H 5.365374 6.456650 6.741998 6.029501 4.847032 46 H 6.425020 7.410662 7.279906 6.124877 4.893514 47 H 6.780305 7.933968 8.075655 7.110559 5.798322 48 H 7.825457 8.926263 8.915580 7.805017 6.523229 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532171 5.462010 6.242877 7.012828 7.067970 33 H 3.045915 3.541847 3.909862 3.885645 3.429397 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743143 4.022332 4.969866 5.021927 4.066187 36 H 7.287319 8.326280 9.605116 10.008578 9.167333 37 H 8.326619 9.165928 10.529943 11.148010 10.475240 38 H 10.060330 10.675465 12.061582 12.863419 12.365186 39 H 8.191130 8.269004 9.570591 10.685179 10.631319 40 H 5.930218 6.197176 7.547905 8.539846 8.353063 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918367 4.970057 4.035699 45 H 3.457270 4.471158 5.688351 6.113937 5.417755 46 H 3.347296 3.693906 4.799846 5.516132 5.289568 47 H 4.007517 4.730841 5.656445 5.989885 5.435208 48 H 2.667807 3.178174 3.938525 4.280684 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374547 0.000000 33 H 2.971434 4.165303 0.000000 34 H 4.434302 4.969834 4.927913 0.000000 35 H 2.796882 7.125156 4.719169 3.514306 0.000000 36 H 7.806047 8.863861 8.517258 5.284331 5.202042 37 H 9.093742 8.522293 9.255473 5.683280 6.805685 38 H 11.009842 9.281930 10.905783 7.064999 8.938926 39 H 9.467038 7.469990 9.522409 5.036763 8.088367 40 H 7.143061 6.522890 7.582624 2.782098 5.628247 41 H 3.371854 5.124219 4.131593 3.185921 4.516424 42 H 3.388285 7.770982 4.647661 6.937098 6.028656 43 H 2.134573 7.861058 3.941263 6.556686 4.534348 44 H 2.800191 5.165191 2.693358 3.631609 2.579426 45 H 4.099313 4.605136 3.798214 2.526679 3.094745 46 H 4.288234 7.320802 6.178263 2.622829 3.062951 47 H 4.441882 8.546467 6.759165 3.892465 2.514694 48 H 3.111374 7.776523 5.647432 3.724584 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304473 0.000000 38 H 4.709016 2.464095 0.000000 39 H 6.294617 4.960210 4.302440 0.000000 40 H 4.753940 4.298274 4.959765 2.479107 0.000000 41 H 8.256800 8.866059 10.171234 7.448364 5.535004 42 H 11.070792 12.231093 13.937441 11.670293 9.564898 43 H 9.656346 11.097764 13.092251 11.580596 9.260356 44 H 5.955218 7.009422 8.973294 8.261376 6.070362 45 H 4.829197 5.475350 7.278119 6.601159 4.538541 46 H 5.804309 6.860680 8.437839 6.352991 4.008958 47 H 5.388541 6.968581 8.867191 7.527322 5.132948 48 H 6.710729 8.105304 9.917947 8.070461 5.680417 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967391 4.507335 0.000000 45 H 4.552390 7.169373 6.066998 1.778024 0.000000 46 H 3.522391 6.479083 6.126366 4.755359 4.377982 47 H 4.895796 6.910305 6.019846 4.914846 4.848753 48 H 3.518338 5.183175 4.621494 4.442043 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867350999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000072 0.000015 -0.000010 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3179 2674. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000162 -0.000003006 -0.000001171 2 9 -0.000000998 -0.000001297 -0.000000268 3 9 0.000000973 0.000002828 0.000000900 4 8 0.000000588 0.000000805 0.000000121 5 7 -0.000001969 0.000001165 0.000000527 6 7 -0.000001707 0.000000896 0.000001155 7 7 -0.000003384 0.000002056 0.000001881 8 7 0.000000736 -0.000000724 -0.000000433 9 7 0.000001262 0.000001366 0.000000155 10 6 -0.000002508 0.000002407 0.000001543 11 6 -0.000002354 0.000001220 0.000000984 12 6 -0.000001494 -0.000000465 0.000000358 13 6 -0.000000292 0.000000040 0.000000178 14 6 0.000000631 -0.000001008 -0.000000573 15 6 0.000001724 -0.000000858 -0.000000767 16 6 0.000000248 -0.000001657 -0.000000828 17 6 0.000000074 -0.000002629 -0.000001142 18 6 0.000000322 -0.000001447 -0.000000724 19 6 0.000001202 0.000000695 0.000000056 20 6 0.000000615 -0.000000871 -0.000000502 21 6 0.000000217 -0.000001467 -0.000000589 22 6 0.000000478 -0.000000814 -0.000000497 23 6 0.000000899 0.000000292 -0.000000291 24 6 0.000001333 0.000000705 0.000000055 25 6 0.000001265 0.000000176 -0.000000236 26 6 0.000000038 0.000000389 0.000000248 27 6 0.000000746 0.000001348 0.000000187 28 6 0.000000290 0.000001860 0.000000624 29 6 0.000000107 0.000001110 0.000000543 30 6 -0.000000240 0.000000025 0.000000022 31 6 -0.000000771 -0.000000101 -0.000000135 32 1 -0.000002779 0.000002861 0.000001935 33 1 -0.000002467 0.000000720 0.000001131 34 1 0.000000464 0.000000552 0.000000160 35 1 0.000000122 -0.000001689 -0.000000728 36 1 0.000000082 -0.000003238 -0.000001354 37 1 -0.000000248 -0.000002190 -0.000000833 38 1 0.000000092 -0.000001216 -0.000000523 39 1 0.000001810 0.000001578 0.000000154 40 1 0.000001498 0.000000557 -0.000000227 41 1 0.000000832 0.000001947 0.000000631 42 1 0.000000095 0.000001441 0.000000635 43 1 -0.000000800 -0.000000477 0.000000070 44 1 -0.000001871 -0.000000864 0.000000095 45 1 -0.000001455 -0.000000567 0.000000277 46 1 0.000002262 -0.000000225 -0.000000692 47 1 0.000002247 -0.000001613 -0.000001279 48 1 0.000001921 -0.000000617 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003384 RMS 0.000001233 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 0.000000093 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 4.09D-11 DEPred=-3.06D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.73765344D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39233 0.60767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 -0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 -0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 -0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 0.00000 1.91243 A22 1.93156 0.00000 -0.00000 0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 0.00000 1.91947 A25 1.90678 0.00000 -0.00000 0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91077 0.00000 -0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 -0.00000 0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 -0.00000 0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 0.00000 2.15781 A42 1.92598 -0.00000 -0.00000 0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 -0.00000 0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 -0.00000 0.00000 -0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 0.00000 2.07959 A54 2.08632 0.00000 0.00000 -0.00000 0.00000 2.08632 A55 2.10268 0.00000 -0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 -0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 0.00000 2.10173 A60 2.08654 0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 -0.00000 -0.00000 0.00000 0.00000 2.10284 A63 2.10475 -0.00000 -0.00000 0.00000 -0.00000 2.10475 A64 2.08374 0.00000 -0.00000 0.00000 -0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 0.00000 2.09467 A66 2.10663 -0.00000 -0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 -0.00000 0.00000 -0.00000 2.04664 A69 2.08791 -0.00000 -0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 -0.00000 -0.00000 -0.00000 -0.00000 2.06788 A73 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0.00000 -0.00001 -0.88045 D7 -2.97872 -0.00000 -0.00001 0.00000 -0.00001 -2.97873 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08485 0.00000 0.00001 -0.00000 0.00001 3.08486 D10 -0.00736 -0.00000 -0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D12 -3.07935 -0.00000 -0.00001 0.00000 -0.00001 -3.07936 D13 0.07108 0.00000 -0.00001 0.00000 -0.00001 0.07107 D14 -1.57113 0.00000 0.00001 0.00000 0.00001 -1.57112 D15 2.57388 0.00000 0.00001 0.00000 0.00001 2.57389 D16 0.52131 0.00000 0.00001 0.00000 0.00001 0.52132 D17 1.49399 0.00000 0.00002 -0.00000 0.00002 1.49400 D18 -0.64419 0.00000 0.00002 -0.00000 0.00002 -0.64417 D19 -2.69676 0.00000 0.00002 -0.00000 0.00002 -2.69674 D20 -0.00317 -0.00000 -0.00000 -0.00000 -0.00000 -0.00317 D21 3.13163 -0.00000 0.00000 -0.00000 0.00000 3.13163 D22 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D24 0.00497 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.402700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962972 7.948292 6.665637 2 9 0 -2.010521 10.803499 2.889476 3 9 0 2.351580 9.527651 -0.056473 4 8 0 1.107005 8.410721 4.443499 5 7 0 1.133763 11.171684 5.057071 6 7 0 2.183361 10.902681 5.859215 7 7 0 2.699752 12.558012 4.411453 8 7 0 -0.483234 7.355958 6.490838 9 7 0 3.712845 4.223796 12.038470 10 6 0 3.095157 11.758135 5.437179 11 6 0 1.460169 12.154683 4.198920 12 6 0 -0.086810 10.393289 5.138233 13 6 0 -0.044894 9.172971 4.183261 14 6 0 -1.330331 8.308387 4.366552 15 6 0 -1.303940 7.079808 3.447384 16 6 0 -1.463456 7.861267 5.799180 17 6 0 -2.194624 7.256396 8.036303 18 6 0 -0.876045 7.013172 7.769882 19 6 0 2.938082 4.697225 11.319827 20 6 0 0.107402 6.424090 8.696800 21 6 0 -0.143052 6.371287 10.074290 22 6 0 0.779557 5.802833 10.938212 23 6 0 1.975702 5.284900 10.427241 24 6 0 2.242335 5.339668 9.054892 25 6 0 1.310073 5.907214 8.199057 26 6 0 0.061693 9.664239 2.744582 27 6 0 1.175936 9.352365 1.966550 28 6 0 1.266818 9.841265 0.672425 29 6 0 0.287971 10.639866 0.103569 30 6 0 -0.828556 10.957012 0.870752 31 6 0 -0.919288 10.467359 2.162878 32 1 0 4.076026 11.811299 5.887837 33 1 0 0.771394 12.538914 3.458901 34 1 0 0.972243 7.973955 5.304229 35 1 0 -2.195427 8.928854 4.119155 36 1 0 -2.751106 7.052109 8.938937 37 1 0 -1.057148 6.791664 10.479497 38 1 0 0.584301 5.765096 12.003825 39 1 0 3.171257 4.936942 8.667239 40 1 0 1.505684 5.947082 7.133794 41 1 0 1.965939 8.735291 2.374549 42 1 0 0.401514 11.001143 -0.911375 43 1 0 -1.627575 11.577918 0.483178 44 1 0 -0.935363 11.038196 4.904224 45 1 0 -0.170913 10.053436 6.171991 46 1 0 -0.416210 6.479056 3.655967 47 1 0 -2.191983 6.465907 3.611650 48 1 0 -1.283469 7.386422 2.399208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828950 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660091 4.226031 4.800651 0.000000 5 N 5.455363 3.836737 5.507654 2.828445 0.000000 6 N 5.988612 5.139828 6.075720 3.061480 1.348130 7 N 7.641813 5.251800 5.409869 4.442734 2.188846 8 N 2.555487 5.214207 7.457862 2.798746 4.385218 9 N 9.343754 12.639363 13.276730 9.055624 10.181589 10 C 7.261194 5.785333 5.975632 4.018125 2.082180 11 C 6.583509 3.947915 5.079792 3.768526 1.345083 12 C 4.072257 2.987615 5.803451 2.416283 1.449926 13 C 4.022090 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840189 15 C 3.723413 3.830979 5.624214 2.928521 5.027618 16 C 1.734033 4.174014 7.184707 2.957539 4.272603 17 C 1.716917 6.253452 9.556128 5.014125 5.939989 18 C 2.539502 6.282673 8.831308 4.117093 5.356482 19 C 8.188611 11.525887 12.373246 8.026630 9.186746 20 C 3.984471 7.575608 9.554487 4.799633 6.069654 21 C 4.696574 8.646010 10.900376 6.117822 7.060210 22 C 6.071607 9.877922 11.714462 7.006397 7.971063 23 C 6.755281 10.156910 11.315940 6.806656 8.012604 24 C 6.293542 9.271062 10.028366 5.655554 7.157089 25 C 4.977578 7.949314 9.074474 4.518074 6.133336 26 C 5.240968 2.369173 3.620518 2.355908 2.961305 27 C 6.417429 3.620924 2.346378 2.650796 3.586505 28 C 7.575820 4.072120 1.344007 4.036458 4.583976 29 C 7.802175 3.615401 2.349706 4.947211 5.053254 30 C 6.869412 2.344325 3.607781 4.795260 4.628396 31 C 5.549521 1.353413 4.062899 3.679246 3.617657 32 H 8.066925 6.859437 6.597241 4.739739 3.123490 33 H 6.730710 3.327906 4.891068 4.257234 2.134192 34 H 4.164133 4.768043 5.749232 0.974567 3.211332 35 H 2.834642 2.249577 6.202395 3.358529 4.122315 36 H 2.452739 7.156631 10.634055 6.077813 6.865275 37 H 4.417633 8.637833 11.406653 6.613484 7.306667 38 H 6.770948 10.732658 12.756601 8.026897 8.819892 39 H 7.120632 9.728816 9.891898 5.845362 7.487103 40 H 4.918627 7.345932 8.076878 3.669625 5.634498 41 H 6.582323 4.511638 2.585811 2.263553 3.718125 42 H 8.834635 4.505935 2.589361 5.990215 6.015614 43 H 7.292480 2.556686 4.508712 5.761354 5.358218 44 H 4.094054 2.295703 6.139564 3.359636 2.079054 45 H 3.531418 3.836881 6.740414 2.705415 2.048342 46 H 4.207466 4.672274 5.544078 2.582967 5.136757 47 H 3.481196 4.401042 6.593434 3.918877 5.940890 48 H 4.619399 3.527802 4.881476 3.307972 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482067 6.443338 0.000000 9 N 9.226593 11.342702 7.628482 0.000000 10 C 1.319579 1.359508 5.770117 10.036176 0.000000 11 C 2.201611 1.320761 5.661931 11.376820 2.088952 12 C 2.435770 3.602660 3.348444 10.005663 3.475211 13 C 3.281134 4.363904 2.969611 10.015949 4.256208 14 C 4.615673 5.856867 2.477355 10.048673 5.712438 15 C 5.708990 6.853445 3.164242 10.350444 6.722953 16 C 4.749008 6.427869 1.301753 8.885607 6.008126 17 C 6.099332 8.074749 2.308079 7.753205 7.416393 18 C 5.304611 7.403419 1.381215 6.859983 6.612611 19 C 8.300336 10.467779 6.487942 1.157946 9.191663 20 C 5.693793 7.918931 2.466475 5.385839 6.928481 21 C 6.611550 8.855779 3.731813 4.830907 7.810694 22 C 7.333166 9.587396 4.877087 3.508290 8.431429 23 C 7.243580 9.466367 5.082412 2.596086 8.249647 24 C 6.415836 8.595071 4.250708 3.508462 7.416999 25 C 5.584996 7.778834 2.869289 4.832008 6.711763 26 C 3.966882 4.255788 4.433908 11.371266 4.564689 27 C 4.309434 4.309958 5.216097 11.583682 4.638578 28 C 5.373029 4.838837 6.564553 12.912241 5.451614 29 C 6.065397 5.296588 7.223297 13.976322 6.130108 30 C 5.827466 5.248688 6.683727 13.808637 6.073680 31 C 4.845497 4.745984 5.348102 12.568454 5.338812 32 H 2.099663 2.152073 6.403165 9.774066 1.080750 33 H 3.229925 2.150880 6.134311 12.304565 3.150092 34 H 3.217492 4.979449 1.976961 8.180745 4.341021 35 H 5.108580 6.100738 3.321218 10.943527 6.142662 36 H 6.975712 8.973568 3.350934 7.706434 8.281775 37 H 6.982004 9.175305 4.069055 5.637125 8.205636 38 H 8.167497 10.404948 5.836394 3.487778 9.238060 39 H 6.667157 8.741552 4.893226 3.488136 7.547699 40 H 5.161566 7.248540 2.520737 5.647754 6.258855 41 H 4.109471 4.393251 4.984461 10.807249 4.448868 42 H 7.001825 6.003185 8.298368 14.986521 6.937787 43 H 6.624269 5.926018 7.431449 14.701290 6.846809 44 H 3.264478 3.970733 4.034928 10.905932 4.128856 45 H 2.522231 4.196797 2.734154 9.136950 3.756749 46 H 5.583953 6.872676 2.968155 9.612578 6.585673 47 H 6.624210 7.853821 3.464353 10.531161 7.700266 48 H 6.029481 6.830851 4.169262 11.308436 6.893004 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340070 1.550131 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827475 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956880 2.518745 1.506673 2.483358 17 C 7.216386 4.762540 4.810460 3.914174 4.677892 18 C 6.681676 4.355876 4.268418 3.669688 4.344136 19 C 10.416584 8.933489 8.936499 8.922324 9.254556 20 C 7.409493 5.334385 5.286925 4.936467 5.475237 21 C 8.398688 6.367443 6.524054 6.143310 6.765024 22 C 9.285865 7.447324 7.593873 7.342761 7.879348 23 C 9.287178 7.636963 7.628053 7.536795 7.918090 24 C 8.404562 6.804721 6.607451 6.599831 6.859176 25 C 7.419871 5.607566 5.350487 5.236932 5.548552 26 C 3.205175 2.506618 1.523976 2.531176 3.006355 27 C 3.594057 3.568980 2.537009 3.623709 3.675211 28 C 4.222020 4.698987 3.806990 4.768801 4.683464 29 C 4.521131 5.054612 4.348157 5.121300 5.137051 30 C 4.213002 4.367993 3.843130 4.414478 4.679502 31 C 3.557294 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181537 6.619168 7.568808 33 H 1.081515 2.856637 3.538446 4.810243 5.840290 34 H 4.351812 2.646191 1.931004 2.508571 3.070568 35 H 4.876035 2.762128 2.165293 1.092967 2.159861 36 H 8.138726 5.719031 5.868398 4.950106 5.679103 37 H 8.633916 6.514781 6.807192 6.304219 7.042340 38 H 10.124746 8.307040 8.553988 8.274181 8.860395 39 H 8.659646 7.269155 6.956553 7.080031 7.201816 40 H 6.866575 5.127090 4.638565 4.612631 4.771443 41 H 3.908500 3.821085 2.739791 3.875012 3.818863 42 H 5.344766 6.099647 5.431097 6.173065 6.106081 43 H 4.865548 5.044485 4.688204 5.085152 5.396689 44 H 2.735429 1.091195 2.189015 2.810151 4.234037 45 H 3.311899 1.091434 2.178565 2.765693 4.189236 46 H 6.002360 4.198433 2.770034 2.164948 1.092005 47 H 6.785667 4.710259 3.502132 2.169575 1.092006 48 H 5.788162 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973098 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539946 4.939430 3.765124 2.454939 2.421185 25 C 4.155741 3.758946 2.487256 3.722055 1.400474 26 C 3.861005 6.236264 5.758572 10.318899 6.777135 27 C 4.886595 7.252286 6.584915 10.595248 7.417063 28 C 6.136644 8.537553 7.934977 11.942422 8.798404 29 C 6.574808 8.974375 8.560385 12.966978 9.573348 30 C 5.854583 8.179598 7.946957 12.749732 9.092329 31 C 4.506720 6.814241 6.585724 11.490146 7.752048 32 H 6.804150 8.042641 7.147525 9.022831 7.256877 33 H 5.687868 7.593080 7.199475 11.312859 8.078833 34 H 2.488032 4.243603 3.227804 7.126633 3.828782 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818143 2.734781 2.724680 4.588539 2.160855 38 H 6.861840 5.068296 4.649363 2.673665 3.405600 39 H 6.185305 5.879679 4.636446 2.673585 3.405832 40 H 3.776385 4.027543 2.685849 4.597476 2.150748 41 H 4.924710 7.180033 6.336576 9.862507 6.983314 42 H 7.639927 10.041115 9.638479 13.991992 10.646734 43 H 6.488475 8.720481 8.631208 13.624320 9.850668 44 H 3.342560 5.069286 4.941288 9.816896 6.063082 45 H 2.572015 3.923582 3.506234 8.053264 4.429929 46 H 2.756918 4.791071 4.173850 8.553417 5.068254 47 H 2.695009 4.494712 4.395690 9.426654 5.581011 48 H 3.437686 5.711738 5.399023 10.228916 6.520758 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038039 9.086328 9.047944 7.954692 6.739806 27 C 8.738535 9.656449 9.421634 8.214836 7.122583 28 C 10.120452 11.042315 10.789783 9.564610 8.492868 29 C 10.854577 11.875523 11.751694 10.584792 9.432900 30 C 10.305528 11.423894 11.461379 10.390625 9.153046 31 C 8.942638 10.082180 10.175389 9.153629 7.886724 32 H 8.057340 8.513204 8.222617 7.434693 6.917401 33 H 9.090611 10.065533 10.130590 9.236229 8.169375 34 H 5.154213 6.040915 5.872240 4.756056 3.572894 35 H 6.798310 8.069825 8.394562 7.545693 6.169638 36 H 2.924806 4.245394 5.261254 5.280185 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129247 8.760774 7.498909 6.507924 42 H 11.933857 12.945194 12.795222 11.608936 10.477287 43 H 11.013729 12.184154 12.307317 11.285665 10.016058 44 H 7.009806 8.170618 8.489902 7.732983 6.498067 45 H 5.365346 6.456616 6.741962 6.029469 4.847006 46 H 6.425037 7.410684 7.279932 6.124905 4.893539 47 H 6.780324 7.933992 8.075684 7.110589 5.798348 48 H 7.825467 8.926277 8.915600 7.805039 6.523248 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532159 5.461992 6.242852 7.012801 7.067947 33 H 3.045929 3.541872 3.909885 3.885658 3.429398 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743143 4.022332 4.969867 5.021928 4.066188 36 H 7.287325 8.326285 9.605120 10.008583 9.167338 37 H 8.326609 9.165922 10.529936 11.148000 10.475227 38 H 10.060318 10.675458 12.061575 12.863409 12.365172 39 H 8.191129 8.269008 9.570597 10.685183 10.631320 40 H 5.930223 6.197184 7.547913 8.539854 8.353069 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991182 4.918370 4.970060 4.035702 45 H 3.457270 4.471156 5.688348 6.113937 5.417756 46 H 3.347298 3.693908 4.799849 5.516134 5.289569 47 H 4.007517 4.730843 5.656446 5.989886 5.435208 48 H 2.667807 3.178175 3.938526 4.280686 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374531 0.000000 33 H 2.971434 4.165303 0.000000 34 H 4.434302 4.969836 4.927923 0.000000 35 H 2.796882 7.125155 4.719162 3.514309 0.000000 36 H 7.806053 8.863906 8.517267 5.284339 5.202043 37 H 9.093728 8.522297 9.255443 5.683277 6.805675 38 H 11.009826 9.281918 10.905748 7.064994 8.938918 39 H 9.467036 7.469971 9.522401 5.036759 8.088370 40 H 7.143065 6.522890 7.582629 2.782099 5.628253 41 H 3.371854 5.124205 4.131623 3.185921 4.516425 42 H 3.388285 7.770950 4.647672 6.937098 6.028658 43 H 2.134573 7.861034 3.941255 6.556686 4.534349 44 H 2.800194 5.165191 2.693350 3.631603 2.579421 45 H 4.099315 4.605139 3.798210 2.526670 3.094750 46 H 4.288235 7.320808 6.178278 2.622841 3.062951 47 H 4.441881 8.546472 6.759168 3.892475 2.514694 48 H 3.111374 7.776519 5.647440 3.724592 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304485 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753934 4.298274 4.959765 2.479107 0.000000 41 H 8.256805 8.866055 10.171231 7.448369 5.535012 42 H 11.070796 12.231082 13.937430 11.670298 9.564908 43 H 9.656352 11.097748 13.092233 11.580596 9.260362 44 H 5.955227 7.009390 8.973254 8.261351 6.070348 45 H 4.829219 5.475325 7.278083 6.601127 4.538522 46 H 5.804301 6.860692 8.437861 6.353022 4.008984 47 H 5.388529 6.968594 8.867214 7.527354 5.132974 48 H 6.710722 8.105309 9.917960 8.070487 5.680438 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967394 4.507338 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522394 6.479085 6.126367 4.755357 4.377984 47 H 4.895799 6.910307 6.019846 4.914842 4.848757 48 H 3.518339 5.183177 4.621494 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868542120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000043 -0.000009 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3498 3330. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2071 702. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000069 -0.000002870 -0.000001199 2 9 -0.000000997 -0.000001307 -0.000000273 3 9 0.000001016 0.000002823 0.000000865 4 8 0.000000385 0.000000820 0.000000282 5 7 -0.000002059 0.000000576 0.000000923 6 7 -0.000002080 0.000001508 0.000001159 7 7 -0.000002732 0.000002085 0.000001675 8 7 0.000000519 -0.000000895 -0.000000594 9 7 0.000001280 0.000001246 0.000000148 10 6 -0.000002591 0.000002254 0.000001560 11 6 -0.000002488 0.000001200 0.000001137 12 6 -0.000001415 -0.000000280 0.000000276 13 6 -0.000000050 0.000000022 -0.000000027 14 6 0.000000510 -0.000001115 -0.000000595 15 6 0.000001821 -0.000000883 -0.000000866 16 6 0.000000493 -0.000001513 -0.000000746 17 6 0.000000168 -0.000002568 -0.000001052 18 6 0.000000479 -0.000001487 -0.000000715 19 6 0.000001200 0.000000794 0.000000069 20 6 0.000000660 -0.000000904 -0.000000530 21 6 0.000000235 -0.000001387 -0.000000652 22 6 0.000000304 -0.000000817 -0.000000415 23 6 0.000000950 0.000000231 -0.000000169 24 6 0.000001390 0.000000746 -0.000000156 25 6 0.000001141 0.000000214 -0.000000253 26 6 -0.000000011 0.000000368 0.000000140 27 6 0.000000401 0.000001464 0.000000533 28 6 0.000000531 0.000001772 0.000000607 29 6 0.000000050 0.000001144 0.000000412 30 6 -0.000000485 0.000000076 0.000000154 31 6 -0.000000391 -0.000000364 0.000000065 32 1 -0.000002793 0.000002909 0.000001940 33 1 -0.000002582 0.000000784 0.000000978 34 1 0.000000516 0.000000568 0.000000041 35 1 0.000000111 -0.000001746 -0.000000726 36 1 0.000000038 -0.000003219 -0.000001320 37 1 -0.000000250 -0.000002215 -0.000000826 38 1 0.000000079 -0.000001244 -0.000000521 39 1 0.000001841 0.000001561 0.000000149 40 1 0.000001527 0.000000574 -0.000000160 41 1 0.000000837 0.000001996 0.000000573 42 1 0.000000094 0.000001444 0.000000551 43 1 -0.000000832 -0.000000482 0.000000011 44 1 -0.000001810 -0.000000898 0.000000142 45 1 -0.000001450 -0.000000535 0.000000140 46 1 0.000002207 -0.000000194 -0.000000696 47 1 0.000002256 -0.000001619 -0.000001278 48 1 0.000001907 -0.000000637 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003219 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000037 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -2.27D-12 DEPred=-4.40D-11 R= 5.16D-02 Trust test= 5.16D-02 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.22488034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70914 0.29086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 -0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 -0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.031932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962968 7.948306 6.665643 2 9 0 -2.010524 10.803495 2.889471 3 9 0 2.351584 9.527649 -0.056470 4 8 0 1.107006 8.410727 4.443503 5 7 0 1.133759 11.171691 5.057068 6 7 0 2.183355 10.902693 5.859218 7 7 0 2.699749 12.558016 4.411448 8 7 0 -0.483233 7.355959 6.490840 9 7 0 3.712841 4.223777 12.038463 10 6 0 3.095152 11.758146 5.437180 11 6 0 1.460168 12.154684 4.198913 12 6 0 -0.086814 10.393295 5.138231 13 6 0 -0.044894 9.172974 4.183262 14 6 0 -1.330330 8.308388 4.366554 15 6 0 -1.303937 7.079807 3.447389 16 6 0 -1.463454 7.861271 5.799183 17 6 0 -2.194620 7.256408 8.036309 18 6 0 -0.876043 7.013177 7.769885 19 6 0 2.938079 4.697210 11.319822 20 6 0 0.107403 6.424090 8.696802 21 6 0 -0.143052 6.371282 10.074291 22 6 0 0.779557 5.802823 10.938211 23 6 0 1.975701 5.284890 10.427239 24 6 0 2.242334 5.339664 9.054890 25 6 0 1.310073 5.907215 8.199056 26 6 0 0.061693 9.664239 2.744582 27 6 0 1.175938 9.352365 1.966552 28 6 0 1.266820 9.841262 0.672426 29 6 0 0.287972 10.639859 0.103566 30 6 0 -0.828556 10.957005 0.870747 31 6 0 -0.919288 10.467355 2.162875 32 1 0 4.076018 11.811313 5.887842 33 1 0 0.771395 12.538910 3.458889 34 1 0 0.972244 7.973960 5.304233 35 1 0 -2.195427 8.928854 4.119156 36 1 0 -2.751101 7.052126 8.938945 37 1 0 -1.057147 6.791658 10.479500 38 1 0 0.584300 5.765082 12.003823 39 1 0 3.171256 4.936937 8.667235 40 1 0 1.505684 5.947086 7.133794 41 1 0 1.965942 8.735294 2.374553 42 1 0 0.401516 11.001134 -0.911378 43 1 0 -1.627576 11.577908 0.483171 44 1 0 -0.935367 11.038199 4.904219 45 1 0 -0.170917 10.053444 6.171990 46 1 0 -0.416205 6.479058 3.655973 47 1 0 -2.191978 6.465905 3.611656 48 1 0 -1.283466 7.386419 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828948 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660089 4.226031 4.800651 0.000000 5 N 5.455355 3.836739 5.507654 2.828444 0.000000 6 N 5.988603 5.139830 6.075723 3.061482 1.348130 7 N 7.641805 5.251803 5.409865 4.442731 2.188846 8 N 2.555487 5.214209 7.457861 2.798747 4.385223 9 N 9.343754 12.639369 13.276728 9.055625 10.181604 10 C 7.261186 5.785335 5.975634 4.018125 2.082180 11 C 6.583503 3.947917 5.079786 3.768522 1.345083 12 C 4.072250 2.987615 5.803451 2.416283 1.449926 13 C 4.022087 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882706 2.440696 3.840188 15 C 3.723417 3.830977 5.624215 2.928521 5.027618 16 C 1.734033 4.174014 7.184707 2.957538 4.272602 17 C 1.716917 6.253452 9.556128 5.014124 5.939985 18 C 2.539502 6.282675 8.831307 4.117092 5.356484 19 C 8.188612 11.525893 12.373243 8.026631 9.186760 20 C 3.984472 7.575611 9.554486 4.799633 6.069660 21 C 4.696574 8.646017 10.900376 6.117823 7.060219 22 C 6.071608 9.877929 11.714462 7.006398 7.971075 23 C 6.755281 10.156915 11.315938 6.806657 8.012616 24 C 6.293542 9.271065 10.028362 5.655554 7.157098 25 C 4.977578 7.949316 9.074470 4.518074 6.133342 26 C 5.240966 2.369173 3.620518 2.355908 2.961306 27 C 6.417428 3.620924 2.346378 2.650796 3.586504 28 C 7.575820 4.072120 1.344007 4.036458 4.583976 29 C 7.802175 3.615401 2.349706 4.947211 5.053255 30 C 6.869411 2.344325 3.607781 4.795260 4.628397 31 C 5.549519 1.353413 4.062899 3.679246 3.617658 32 H 8.066915 6.859440 6.597245 4.739739 3.123490 33 H 6.730705 3.327908 4.891057 4.257228 2.134192 34 H 4.164131 4.768044 5.749232 0.974567 3.211333 35 H 2.834641 2.249577 6.202396 3.358529 4.122315 36 H 2.452738 7.156631 10.634054 6.077811 6.865269 37 H 4.417634 8.637841 11.406654 6.613486 7.306677 38 H 6.770948 10.732667 12.756602 8.026899 8.819905 39 H 7.120632 9.728818 9.891892 5.845362 7.487112 40 H 4.918627 7.345931 8.076873 3.669623 5.634502 41 H 6.582322 4.511638 2.585811 2.263553 3.718124 42 H 8.834634 4.505935 2.589361 5.990215 6.015615 43 H 7.292479 2.556686 4.508712 5.761354 5.358220 44 H 4.094048 2.295704 6.139564 3.359636 2.079054 45 H 3.531409 3.836881 6.740414 2.705415 2.048342 46 H 4.207470 4.672273 5.544078 2.582968 5.136756 47 H 3.481203 4.401042 6.593435 3.918878 5.940890 48 H 4.619403 3.527800 4.881478 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482071 6.443341 0.000000 9 N 9.226610 11.342718 7.628482 0.000000 10 C 1.319579 1.359508 5.770120 10.036194 0.000000 11 C 2.201611 1.320761 5.661934 11.376835 2.088952 12 C 2.435770 3.602660 3.348449 10.005675 3.475211 13 C 3.281136 4.363903 2.969613 10.015953 4.256209 14 C 4.615674 5.856867 2.477354 10.048672 5.712438 15 C 5.708991 6.853443 3.164239 10.350436 6.722953 16 C 4.749007 6.427868 1.301753 8.885607 6.008125 17 C 6.099326 8.074745 2.308079 7.753205 7.416387 18 C 5.304612 7.403420 1.381215 6.859984 6.612611 19 C 8.300351 10.467794 6.487942 1.157946 9.191679 20 C 5.693799 7.918936 2.466475 5.385840 6.928486 21 C 6.611558 8.855788 3.731814 4.830907 7.810702 22 C 7.333178 9.587408 4.877087 3.508290 8.431441 23 C 7.243593 9.466379 5.082412 2.596086 8.249660 24 C 6.415847 8.595079 4.250708 3.508462 7.417010 25 C 5.585004 7.778839 2.869287 4.832008 6.711770 26 C 3.966885 4.255788 4.433909 11.371268 4.564691 27 C 4.309437 4.309955 5.216097 11.583682 4.638579 28 C 5.373033 4.838835 6.564553 12.912241 5.451616 29 C 6.065401 5.296588 7.223297 13.976323 6.130111 30 C 5.827470 5.248690 6.683728 13.808640 6.073683 31 C 4.845500 4.745986 5.348103 12.568458 5.338815 32 H 2.099663 2.152073 6.403168 9.774086 1.080750 33 H 3.229925 2.150880 6.134314 12.304579 3.150092 34 H 3.217496 4.979448 1.976961 8.180746 4.341022 35 H 5.108580 6.100738 3.321218 10.943528 6.142663 36 H 6.975704 8.973562 3.350934 7.706434 8.281766 37 H 6.982010 9.175315 4.069057 5.637125 8.205643 38 H 8.167509 10.404962 5.836395 3.487778 9.238073 39 H 6.667170 8.741560 4.893225 3.488136 7.547710 40 H 5.161572 7.248541 2.520735 5.647754 6.258859 41 H 4.109474 4.393247 4.984460 10.807248 4.448868 42 H 7.001829 6.003185 8.298368 14.986522 6.937790 43 H 6.624272 5.926020 7.431450 14.701295 6.846813 44 H 3.264477 3.970735 4.034933 10.905945 4.128856 45 H 2.522230 4.196797 2.734161 9.136964 3.756748 46 H 5.583955 6.872674 2.968151 9.612568 6.585673 47 H 6.624211 7.853820 3.464348 10.531150 7.700266 48 H 6.029484 6.830850 4.169259 11.308429 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827473 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956880 2.518745 1.506673 2.483358 17 C 7.216383 4.762537 4.810459 3.914174 4.677894 18 C 6.681678 4.355879 4.268418 3.669688 4.344135 19 C 10.416597 8.933501 8.936503 8.922324 9.254549 20 C 7.409499 5.334391 5.286927 4.936466 5.475233 21 C 8.398698 6.367452 6.524058 6.143311 6.765020 22 C 9.285877 7.447335 7.593877 7.342762 7.879343 23 C 9.287189 7.636973 7.628056 7.536795 7.918084 24 C 8.404570 6.804729 6.607453 6.599829 6.859169 25 C 7.419875 5.607572 5.350488 5.236930 5.548546 26 C 3.205172 2.506618 1.523976 2.531176 3.006355 27 C 3.594052 3.568980 2.537009 3.623710 3.675211 28 C 4.222015 4.698987 3.806990 4.768802 4.683465 29 C 4.521128 5.054612 4.348157 5.121301 5.137051 30 C 4.213001 4.367994 3.843130 4.414478 4.679501 31 C 3.557294 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181539 6.619169 7.568809 33 H 1.081515 2.856638 3.538442 4.810241 5.840286 34 H 4.351810 2.646193 1.931004 2.508571 3.070566 35 H 4.876035 2.762128 2.165293 1.092967 2.159861 36 H 8.138722 5.719027 5.868396 4.950106 5.679105 37 H 8.633927 6.514790 6.807197 6.304221 7.042338 38 H 10.124761 8.307052 8.553992 8.274183 8.860390 39 H 8.659653 7.269163 6.956554 7.080029 7.201808 40 H 6.866576 5.127094 4.638564 4.612628 4.771437 41 H 3.908494 3.821085 2.739791 3.875013 3.818864 42 H 5.344763 6.099647 5.431097 6.173065 6.106081 43 H 4.865549 5.044486 4.688205 5.085152 5.396688 44 H 2.735430 1.091195 2.189015 2.810151 4.234037 45 H 3.311899 1.091434 2.178565 2.765693 4.189236 46 H 6.002357 4.198432 2.770034 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861005 6.236263 5.758572 10.318901 6.777136 27 C 4.886595 7.252285 6.584915 10.595248 7.417063 28 C 6.136644 8.537553 7.934977 11.942421 8.798404 29 C 6.574808 8.974375 8.560386 12.966979 9.573349 30 C 5.854584 8.179598 7.946958 12.749735 9.092330 31 C 4.506720 6.814241 6.585725 11.490150 7.752050 32 H 6.804149 8.042634 7.147525 9.022848 7.256881 33 H 5.687868 7.593079 7.199477 11.312872 8.078839 34 H 2.488031 4.243600 3.227803 7.126635 3.828782 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673666 3.405601 39 H 6.185304 5.879680 4.636447 2.673585 3.405832 40 H 3.776383 4.027544 2.685849 4.597476 2.150748 41 H 4.924710 7.180032 6.336575 9.862506 6.983313 42 H 7.639927 10.041115 9.638480 13.991993 10.646734 43 H 6.488475 8.720481 8.631209 13.624324 9.850671 44 H 3.342561 5.069285 4.941292 9.816909 6.063090 45 H 2.572015 3.923579 3.506237 8.053278 4.429938 46 H 2.756918 4.791073 4.173848 8.553408 5.068249 47 H 2.695009 4.494714 4.395687 9.426643 5.581004 48 H 3.437686 5.711740 5.399022 10.228909 6.520754 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038042 9.086332 9.047946 7.954693 6.739805 27 C 8.738536 9.656450 9.421634 8.214834 7.122581 28 C 10.120453 11.042317 10.789782 9.564607 8.492865 29 C 10.854579 11.875525 11.751695 10.584791 9.432899 30 C 10.305532 11.423898 11.461382 10.390625 9.153045 31 C 8.942643 10.082185 10.175392 9.153630 7.886724 32 H 8.057347 8.513216 8.222630 7.434705 6.917409 33 H 9.090622 10.065545 10.130600 9.236235 8.169379 34 H 5.154214 6.040917 5.872241 4.756057 3.572894 35 H 6.798312 8.069827 8.394563 7.545692 6.169637 36 H 2.924805 4.245394 5.261254 5.280186 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129246 8.760772 7.498907 6.507921 42 H 11.933860 12.945196 12.795223 11.608934 10.477285 43 H 11.013734 12.184160 12.307321 11.285666 10.016058 44 H 7.009817 8.170630 8.489913 7.732992 6.498073 45 H 5.365357 6.456628 6.741974 6.029479 4.847015 46 H 6.425032 7.410677 7.279924 6.124896 4.893531 47 H 6.780318 7.933984 8.075674 7.110579 5.798339 48 H 7.825464 8.926273 8.915594 7.805032 6.523242 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532162 5.461996 6.242856 7.012805 7.067951 33 H 3.045923 3.541863 3.909875 3.885650 3.429394 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287324 8.326284 9.605119 10.008582 9.167338 37 H 8.326613 9.165924 10.529938 11.148004 10.475233 38 H 10.060323 10.675460 12.061577 12.863413 12.365178 39 H 8.191128 8.269005 9.570593 10.685180 10.631319 40 H 5.930220 6.197180 7.547909 8.539850 8.353066 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918369 4.970060 4.035702 45 H 3.457270 4.471156 5.688348 6.113937 5.417756 46 H 3.347297 3.693908 4.799848 5.516133 5.289568 47 H 4.007517 4.730844 5.656447 5.989887 5.435208 48 H 2.667807 3.178177 3.938528 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374534 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969838 4.927921 0.000000 35 H 2.796882 7.125156 4.719162 3.514309 0.000000 36 H 7.806052 8.863896 8.517265 5.284336 5.202043 37 H 9.093734 8.522303 9.255456 5.683279 6.805679 38 H 11.009833 9.281931 10.905763 7.064995 8.938921 39 H 9.467036 7.469984 9.522405 5.036760 8.088368 40 H 7.143063 6.522895 7.582628 2.782098 5.628250 41 H 3.371854 5.124208 4.131613 3.185921 4.516425 42 H 3.388285 7.770955 4.647665 6.937098 6.028659 43 H 2.134573 7.861038 3.941253 6.556686 4.534350 44 H 2.800194 5.165191 2.693352 3.631604 2.579421 45 H 4.099315 4.605138 3.798211 2.526672 3.094749 46 H 4.288233 7.320809 6.178272 2.622839 3.062951 47 H 4.441881 8.546472 6.759165 3.892473 2.514694 48 H 3.111373 7.776522 5.647436 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304481 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294614 4.960210 4.302439 0.000000 40 H 4.753936 4.298274 4.959765 2.479107 0.000000 41 H 8.256803 8.866056 10.171231 7.448365 5.535008 42 H 11.070796 12.231087 13.937434 11.670295 9.564903 43 H 9.656351 11.097755 13.092240 11.580595 9.260359 44 H 5.955224 7.009401 8.973268 8.261358 6.070351 45 H 4.829214 5.475335 7.278096 6.601137 4.538528 46 H 5.804304 6.860689 8.437854 6.353012 4.008976 47 H 5.388533 6.968589 8.867206 7.527344 5.132966 48 H 6.710724 8.105308 9.917956 8.070479 5.680432 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507338 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522395 6.479084 6.126366 4.755357 4.377984 47 H 4.895800 6.910308 6.019846 4.914842 4.848756 48 H 3.518341 5.183178 4.621493 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867400345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000013 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 0.000000032 -0.000002938 -0.000001234 2 9 -0.000001010 -0.000001292 -0.000000240 3 9 0.000001007 0.000002804 0.000000843 4 8 0.000000354 0.000000794 0.000000269 5 7 -0.000002087 0.000000530 0.000000903 6 7 -0.000001967 0.000001406 0.000001115 7 7 -0.000002765 0.000002053 0.000001743 8 7 0.000000572 -0.000000820 -0.000000518 9 7 0.000001272 0.000001323 0.000000150 10 6 -0.000002619 0.000002270 0.000001469 11 6 -0.000002451 0.000001398 0.000001235 12 6 -0.000001468 -0.000000323 0.000000234 13 6 -0.000000024 0.000000019 -0.000000026 14 6 0.000000544 -0.000001091 -0.000000589 15 6 0.000001838 -0.000000883 -0.000000864 16 6 0.000000463 -0.000001492 -0.000000720 17 6 0.000000183 -0.000002631 -0.000001103 18 6 0.000000482 -0.000001484 -0.000000705 19 6 0.000001331 0.000000658 0.000000176 20 6 0.000000661 -0.000000923 -0.000000494 21 6 0.000000228 -0.000001380 -0.000000721 22 6 0.000000241 -0.000000753 -0.000000390 23 6 0.000000897 0.000000281 -0.000000179 24 6 0.000001394 0.000000760 -0.000000286 25 6 0.000001090 0.000000211 -0.000000253 26 6 -0.000000037 0.000000357 0.000000145 27 6 0.000000376 0.000001441 0.000000521 28 6 0.000000537 0.000001771 0.000000628 29 6 0.000000060 0.000001151 0.000000412 30 6 -0.000000484 0.000000112 0.000000159 31 6 -0.000000338 -0.000000379 0.000000065 32 1 -0.000002789 0.000002877 0.000001924 33 1 -0.000002620 0.000000813 0.000001001 34 1 0.000000504 0.000000579 0.000000032 35 1 0.000000108 -0.000001734 -0.000000735 36 1 0.000000039 -0.000003239 -0.000001335 37 1 -0.000000240 -0.000002211 -0.000000828 38 1 0.000000098 -0.000001227 -0.000000504 39 1 0.000001857 0.000001544 0.000000158 40 1 0.000001517 0.000000549 -0.000000152 41 1 0.000000828 0.000001977 0.000000557 42 1 0.000000101 0.000001453 0.000000553 43 1 -0.000000823 -0.000000463 0.000000020 44 1 -0.000001805 -0.000000882 0.000000146 45 1 -0.000001441 -0.000000542 0.000000149 46 1 0.000002201 -0.000000194 -0.000000696 47 1 0.000002244 -0.000001623 -0.000001277 48 1 0.000001908 -0.000000629 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003239 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000056 Search for a local minimum. Step number 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= -1.41D-11 DEPred=-6.03D-12 R= 2.34D+00 Trust test= 2.34D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.05731968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000036 0.000004 NO Predicted change in Energy=-2.405680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962988 7.948240 6.665613 2 9 0 -2.010514 10.803515 2.889495 3 9 0 2.351566 9.527659 -0.056483 4 8 0 1.106999 8.410699 4.443485 5 7 0 1.133776 11.171659 5.057081 6 7 0 2.183381 10.902635 5.859209 7 7 0 2.699764 12.557994 4.411477 8 7 0 -0.483237 7.355954 6.490831 9 7 0 3.712862 4.223872 12.038492 10 6 0 3.095177 11.758094 5.437181 11 6 0 1.460177 12.154675 4.198949 12 6 0 -0.086801 10.393269 5.138240 13 6 0 -0.044895 9.172959 4.183258 14 6 0 -1.330336 8.308382 4.366543 15 6 0 -1.303956 7.079810 3.447365 16 6 0 -1.463462 7.861249 5.799168 17 6 0 -2.194638 7.256351 8.036281 18 6 0 -0.876052 7.013154 7.769870 19 6 0 2.938094 4.697283 11.319843 20 6 0 0.107399 6.424090 8.696795 21 6 0 -0.143051 6.371309 10.074286 22 6 0 0.779563 5.802874 10.938215 23 6 0 1.975708 5.284938 10.427250 24 6 0 2.242337 5.339683 9.054898 25 6 0 1.310070 5.907211 8.199056 26 6 0 0.061691 9.664240 2.744583 27 6 0 1.175929 9.352365 1.966544 28 6 0 1.266810 9.841275 0.672423 29 6 0 0.287967 10.639889 0.103577 30 6 0 -0.828555 10.957038 0.870767 31 6 0 -0.919285 10.467373 2.162890 32 1 0 4.076050 11.811243 5.887830 33 1 0 0.771396 12.538925 3.458944 34 1 0 0.972242 7.973937 5.304217 35 1 0 -2.195429 8.928857 4.119154 36 1 0 -2.751123 7.052046 8.938910 37 1 0 -1.057147 6.791692 10.479488 38 1 0 0.584311 5.765157 12.003829 39 1 0 3.171260 4.936953 8.667250 40 1 0 1.505677 5.947062 7.133792 41 1 0 1.965929 8.735281 2.374534 42 1 0 0.401509 11.001175 -0.911363 43 1 0 -1.627570 11.577953 0.483203 44 1 0 -0.935350 11.038183 4.904239 45 1 0 -0.170902 10.053408 6.171996 46 1 0 -0.416229 6.479051 3.655942 47 1 0 -2.192003 6.465914 3.611625 48 1 0 -1.283482 7.386434 2.399191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828962 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660099 4.226031 4.800651 0.000000 5 N 5.455390 3.836733 5.507657 2.828448 0.000000 6 N 5.988644 5.139823 6.075710 3.061473 1.348130 7 N 7.641840 5.251794 5.409882 4.442744 2.188846 8 N 2.555487 5.214199 7.457863 2.798743 4.385199 9 N 9.343753 12.639339 13.276735 9.055616 10.181529 10 C 7.261226 5.785327 5.975628 4.018125 2.082180 11 C 6.583534 3.947911 5.079811 3.768539 1.345083 12 C 4.072283 2.987613 5.803453 2.416284 1.449926 13 C 4.022100 2.862899 4.883056 1.405567 2.479442 14 C 2.842705 2.978255 5.882704 2.440695 3.840189 15 C 3.723396 3.830982 5.624211 2.928519 5.027619 16 C 1.734033 4.174014 7.184707 2.957541 4.272605 17 C 1.716917 6.253454 9.556131 5.014132 5.940001 18 C 2.539502 6.282666 8.831311 4.117094 5.356472 19 C 8.188611 11.525865 12.373251 8.026623 9.186691 20 C 3.984471 7.575596 9.554491 4.799632 6.069627 21 C 4.696574 8.645987 10.900373 6.117815 7.060169 22 C 6.071607 9.877896 11.714461 7.006389 7.971013 23 C 6.755280 10.156890 11.315944 6.806650 8.012556 24 C 6.293541 9.271052 10.028377 5.655552 7.157052 25 C 4.977577 7.949309 9.074485 4.518076 6.133311 26 C 5.240975 2.369173 3.620518 2.355908 2.961305 27 C 6.417433 3.620924 2.346378 2.650796 3.586506 28 C 7.575823 4.072120 1.344007 4.036458 4.583977 29 C 7.802179 3.615401 2.349706 4.947211 5.053254 30 C 6.869418 2.344325 3.607781 4.795260 4.628394 31 C 5.549528 1.353413 4.062898 3.679245 3.617654 32 H 8.066957 6.859431 6.597230 4.739735 3.123490 33 H 6.730730 3.327903 4.891103 4.257252 2.134192 34 H 4.164144 4.768043 5.749234 0.974567 3.211323 35 H 2.834645 2.249578 6.202392 3.358528 4.122315 36 H 2.452739 7.156636 10.634058 6.077820 6.865293 37 H 4.417633 8.637803 11.406644 6.613475 7.306624 38 H 6.770948 10.732626 12.756596 8.026887 8.819835 39 H 7.120631 9.728812 9.891915 5.845364 7.487070 40 H 4.918625 7.345938 8.076897 3.669633 5.634488 41 H 6.582326 4.511638 2.585811 2.263553 3.718128 42 H 8.834637 4.505935 2.589361 5.990215 6.015613 43 H 7.292486 2.556686 4.508712 5.761354 5.358215 44 H 4.094081 2.295700 6.139565 3.359636 2.079053 45 H 3.531449 3.836879 6.740415 2.705416 2.048342 46 H 4.207448 4.672278 5.544078 2.582967 5.136758 47 H 3.481170 4.401045 6.593430 3.918877 5.940891 48 H 4.619385 3.527807 4.881471 3.307969 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482047 6.443324 0.000000 9 N 9.226523 11.342633 7.628482 0.000000 10 C 1.319579 1.359508 5.770100 10.036102 0.000000 11 C 2.201611 1.320761 5.661917 11.376760 2.088952 12 C 2.435770 3.602661 3.348424 10.005617 3.475212 13 C 3.281129 4.363908 2.969603 10.015933 4.256207 14 C 4.615670 5.856870 2.477356 10.048675 5.712438 15 C 5.708985 6.853450 3.164256 10.350474 6.722951 16 C 4.749011 6.427873 1.301753 8.885607 6.008130 17 C 6.099351 8.074763 2.308079 7.753204 7.416411 18 C 5.304604 7.403412 1.381215 6.859983 6.612605 19 C 8.300272 10.467717 6.487943 1.157946 9.191596 20 C 5.693765 7.918906 2.466475 5.385839 6.928455 21 C 6.611511 8.855736 3.731809 4.830907 7.810653 22 C 7.333114 9.587342 4.877084 3.508290 8.431375 23 C 7.243524 9.466315 5.082412 2.596087 8.249590 24 C 6.415789 8.595034 4.250711 3.508463 7.416955 25 C 5.584964 7.778812 2.869293 4.832009 6.711735 26 C 3.966874 4.255793 4.433904 11.371254 4.564685 27 C 4.309425 4.309968 5.216096 11.583678 4.638574 28 C 5.373020 4.838847 6.564552 12.912239 5.451609 29 C 6.065388 5.296592 7.223295 13.976315 6.130101 30 C 5.827458 5.248687 6.683723 13.808623 6.073672 31 C 4.845490 4.745983 5.348096 12.568437 5.338806 32 H 2.099663 2.152073 6.403148 9.773984 1.080750 33 H 3.229925 2.150880 6.134299 12.304510 3.150092 34 H 3.217475 4.979447 1.976961 8.180736 4.341011 35 H 5.108579 6.100738 3.321216 10.943524 6.142662 36 H 6.975738 8.973588 3.350934 7.706431 8.281800 37 H 6.981967 9.175259 4.069048 5.637125 8.205596 38 H 8.167439 10.404883 5.836390 3.487778 9.237998 39 H 6.667110 8.741520 4.893231 3.488136 7.547655 40 H 5.161546 7.248535 2.520746 5.647755 6.258841 41 H 4.109462 4.393266 4.984461 10.807251 4.448866 42 H 7.001816 6.003189 8.298366 14.986515 6.937779 43 H 6.624262 5.926013 7.431444 14.701273 6.846801 44 H 3.264480 3.970730 4.034908 10.905883 4.128856 45 H 2.522236 4.196797 2.734129 9.136897 3.756751 46 H 5.583947 6.872685 2.968172 9.612616 6.585672 47 H 6.624207 7.853826 3.464372 10.531204 7.700265 48 H 6.029473 6.830855 4.169273 11.308465 6.893000 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340077 1.550130 0.000000 14 C 4.754895 2.547283 1.559951 0.000000 15 C 5.827483 3.914018 2.551087 1.534592 0.000000 16 C 5.435244 2.956881 2.518746 1.506673 2.483358 17 C 7.216396 4.762549 4.810465 3.914175 4.677888 18 C 6.681667 4.355866 4.268415 3.669689 4.344144 19 C 10.416529 8.933446 8.936484 8.922327 9.254585 20 C 7.409469 5.334361 5.286917 4.936468 5.475254 21 C 8.398645 6.367407 6.524039 6.143307 6.765039 22 C 9.285812 7.447282 7.593856 7.342759 7.879369 23 C 9.287130 7.636924 7.628039 7.536797 7.918116 24 C 8.404531 6.804692 6.607444 6.599836 6.859203 25 C 7.419852 5.607545 5.350484 5.236938 5.548575 26 C 3.205185 2.506617 1.523976 2.531175 3.006355 27 C 3.594074 3.568981 2.537009 3.623708 3.675209 28 C 4.222037 4.698987 3.806990 4.768800 4.683463 29 C 4.521141 5.054612 4.348157 5.121300 5.137051 30 C 4.213006 4.367993 3.843130 4.414477 4.679503 31 C 3.557298 3.090507 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181534 6.619166 7.568804 33 H 1.081515 2.856637 3.538458 4.810250 5.840304 34 H 4.351812 2.646184 1.931003 2.508576 3.070576 35 H 4.876036 2.762129 2.165293 1.092967 2.159861 36 H 8.138741 5.719045 5.868405 4.950106 5.679096 37 H 8.633868 6.514742 6.807173 6.304211 7.042349 38 H 10.124685 8.306992 8.553967 8.274177 8.860414 39 H 8.659620 7.269130 6.956550 7.080040 7.201846 40 H 6.866574 5.127083 4.638571 4.612643 4.771467 41 H 3.908521 3.821086 2.739791 3.875011 3.818860 42 H 5.344776 6.099647 5.431097 6.173064 6.106081 43 H 4.865548 5.044484 4.688204 5.085153 5.396691 44 H 2.735423 1.091195 2.189014 2.810150 4.234037 45 H 3.311896 1.091434 2.178565 2.765694 4.189237 46 H 6.002372 4.198433 2.770035 2.164948 1.092005 47 H 6.785674 4.710260 3.502132 2.169575 1.092006 48 H 5.788171 4.239752 2.812235 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430061 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535411 1.474233 4.227893 0.000000 21 C 4.715934 3.024197 2.501917 3.721187 1.401068 22 C 5.973096 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195670 4.263911 1.438140 2.789753 24 C 5.539948 4.939427 3.765124 2.454940 2.421185 25 C 4.155744 3.758943 2.487256 3.722056 1.400473 26 C 3.861005 6.236267 5.758570 10.318888 6.777130 27 C 4.886596 7.252289 6.584916 10.595245 7.417063 28 C 6.136644 8.537556 7.934978 11.942420 8.798405 29 C 6.574808 8.974377 8.560385 12.966972 9.573346 30 C 5.854583 8.179600 7.946954 12.749720 9.092322 31 C 4.506720 6.814243 6.585721 11.490131 7.752040 32 H 6.804154 8.042662 7.147521 9.022757 7.256851 33 H 5.687872 7.593086 7.199465 11.312809 8.078810 34 H 2.488038 4.243611 3.227807 7.126626 3.828781 35 H 2.120851 4.259245 4.328787 9.803530 5.703654 36 H 3.488676 1.079887 2.209991 6.601587 2.936681 37 H 4.818137 2.734786 2.724679 4.588540 2.160855 38 H 6.861836 5.068299 4.649363 2.673665 3.405600 39 H 6.185309 5.879675 4.636447 2.673586 3.405832 40 H 3.776391 4.027537 2.685849 4.597476 2.150748 41 H 4.924711 7.180037 6.336578 9.862509 6.983317 42 H 7.639927 10.041117 9.638479 13.991988 10.646732 43 H 6.488475 8.720482 8.631204 13.624305 9.850660 44 H 3.342560 5.069295 4.941276 9.816851 6.063057 45 H 2.572017 3.923595 3.506220 8.053215 4.429899 46 H 2.756917 4.791065 4.173860 8.553454 5.068275 47 H 2.695009 4.494705 4.395701 9.426695 5.581034 48 H 3.437686 5.711734 5.399030 10.228943 6.520772 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038026 9.086314 9.047935 7.954690 6.739807 27 C 8.738528 9.656441 9.421632 8.214841 7.122590 28 C 10.120444 11.042308 10.789782 9.564616 8.492876 29 C 10.854565 11.875511 11.751689 10.584796 9.432906 30 C 10.305511 11.423876 11.461368 10.390623 9.153048 31 C 8.942620 10.082160 10.175375 9.153624 7.886723 32 H 8.057302 8.513149 8.222556 7.434644 6.917370 33 H 9.090568 10.065482 10.130547 9.236203 8.169361 34 H 5.154207 6.040908 5.872233 4.756054 3.572895 35 H 6.798301 8.069817 8.394558 7.545695 6.169641 36 H 2.924811 4.245397 5.261251 5.280178 4.283844 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129244 8.760776 7.498917 6.507933 42 H 11.933846 12.945183 12.795218 11.608941 10.477294 43 H 11.013710 12.184133 12.307303 11.285661 10.016059 44 H 7.009767 8.170572 8.489861 7.732954 6.498046 45 H 5.365304 6.456567 6.741916 6.029432 4.846979 46 H 6.425058 7.410711 7.279965 6.124938 4.893567 47 H 6.780349 7.934024 8.075720 7.110625 5.798377 48 H 7.825480 8.926295 8.915623 7.805064 6.523270 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532152 5.461984 6.242842 7.012790 7.067937 33 H 3.045949 3.541902 3.909917 3.885682 3.429412 34 H 3.199681 3.616851 5.002723 5.884062 5.638904 35 H 2.743142 4.022330 4.969865 5.021926 4.066187 36 H 7.287330 8.326289 9.605123 10.008586 9.167342 37 H 8.326590 9.165909 10.529922 11.147981 10.475203 38 H 10.060300 10.675447 12.061563 12.863391 12.365148 39 H 8.191132 8.269018 9.570609 10.685193 10.631325 40 H 5.930234 6.197199 7.547930 8.539869 8.353082 41 H 2.150819 1.082288 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991182 4.918370 4.970060 4.035701 45 H 3.457269 4.471156 5.688349 6.113937 5.417756 46 H 3.347300 3.693909 4.799850 5.516137 5.289572 47 H 4.007517 4.730841 5.656444 5.989885 5.435208 48 H 2.667806 3.178171 3.938523 4.280686 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374523 0.000000 33 H 2.971445 4.165303 0.000000 34 H 4.434302 4.969823 4.927929 0.000000 35 H 2.796881 7.125154 4.719165 3.514312 0.000000 36 H 7.806057 8.863935 8.517276 5.284347 5.202044 37 H 9.093704 8.522261 9.255392 5.683270 6.805661 38 H 11.009801 9.281856 10.905686 7.064984 8.938907 39 H 9.467037 7.469919 9.522382 5.036759 8.088376 40 H 7.143075 6.522872 7.582634 2.782107 5.628262 41 H 3.371854 5.124198 4.131654 3.185923 4.516423 42 H 3.388285 7.770938 4.647696 6.937099 6.028656 43 H 2.134573 7.861024 3.941261 6.556686 4.534348 44 H 2.800193 5.165192 2.693341 3.631596 2.579422 45 H 4.099314 4.605143 3.798206 2.526661 3.094751 46 H 4.288237 7.320804 6.178295 2.622852 3.062951 47 H 4.441882 8.546469 6.759179 3.892486 2.514693 48 H 3.111376 7.776511 5.647457 3.724598 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304500 0.000000 38 H 4.709027 2.464097 0.000000 39 H 6.294604 4.960210 4.302440 0.000000 40 H 4.753924 4.298273 4.959765 2.479108 0.000000 41 H 8.256809 8.866048 10.171226 7.448382 5.535028 42 H 11.070799 12.231064 13.937413 11.670310 9.564924 43 H 9.656355 11.097720 13.092206 11.580599 9.260373 44 H 5.955240 7.009345 8.973202 8.261325 6.070341 45 H 4.829237 5.475282 7.278030 6.601094 4.538508 46 H 5.804292 6.860708 8.437888 6.353058 4.009012 47 H 5.388518 6.968613 8.867246 7.527393 5.133001 48 H 6.710716 8.105316 9.917977 8.070517 5.680462 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967394 4.507336 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522394 6.479088 6.126371 4.755357 4.377984 47 H 4.895796 6.910305 6.019847 4.914842 4.848758 48 H 3.518334 5.183177 4.621498 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358660 0.0722459 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8872854065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000069 -0.000013 0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1863. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2771 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000047 -0.000002822 -0.000001158 2 9 -0.000000936 -0.000001364 -0.000000316 3 9 0.000001018 0.000002819 0.000000906 4 8 0.000000467 0.000000944 0.000000181 5 7 -0.000001775 0.000001142 0.000000877 6 7 -0.000002188 0.000001347 0.000001067 7 7 -0.000003059 0.000002334 0.000001471 8 7 0.000000590 -0.000000956 -0.000000600 9 7 0.000001349 0.000001158 0.000000208 10 6 -0.000002559 0.000002016 0.000001864 11 6 -0.000002571 0.000000755 0.000000942 12 6 -0.000001294 -0.000000085 0.000000356 13 6 -0.000000121 -0.000000108 -0.000000013 14 6 0.000000372 -0.000001170 -0.000000598 15 6 0.000001805 -0.000000838 -0.000000868 16 6 0.000000484 -0.000001473 -0.000000720 17 6 0.000000186 -0.000002521 -0.000001091 18 6 0.000000445 -0.000001465 -0.000000717 19 6 0.000000879 0.000001047 -0.000000230 20 6 0.000000591 -0.000000862 -0.000000646 21 6 0.000000194 -0.000001344 -0.000000470 22 6 0.000000549 -0.000000978 -0.000000455 23 6 0.000001056 0.000000162 -0.000000218 24 6 0.000001424 0.000000708 0.000000215 25 6 0.000001294 0.000000134 -0.000000256 26 6 -0.000000036 0.000000427 0.000000165 27 6 0.000000501 0.000001467 0.000000442 28 6 0.000000532 0.000001800 0.000000538 29 6 0.000000029 0.000001103 0.000000476 30 6 -0.000000486 0.000000040 0.000000220 31 6 -0.000000558 -0.000000206 -0.000000034 32 1 -0.000002713 0.000002937 0.000001976 33 1 -0.000002481 0.000000762 0.000001088 34 1 0.000000492 0.000000467 0.000000185 35 1 0.000000133 -0.000001771 -0.000000737 36 1 0.000000001 -0.000003231 -0.000001323 37 1 -0.000000272 -0.000002232 -0.000000833 38 1 0.000000038 -0.000001240 -0.000000546 39 1 0.000001772 0.000001602 0.000000129 40 1 0.000001533 0.000000597 -0.000000211 41 1 0.000000863 0.000001976 0.000000584 42 1 0.000000095 0.000001442 0.000000550 43 1 -0.000000806 -0.000000507 0.000000022 44 1 -0.000001825 -0.000000953 0.000000164 45 1 -0.000001485 -0.000000589 0.000000153 46 1 0.000002255 -0.000000238 -0.000000685 47 1 0.000002270 -0.000001604 -0.000001272 48 1 0.000001901 -0.000000625 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003231 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000077 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= 5.14D-11 DEPred=-2.41D-11 R=-2.14D+00 Trust test=-2.14D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.32275144D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40879 0.59121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 0.00000 -0.00000 2.53981 R5 2.65614 0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 0.00000 2.64651 R35 2.61897 0.00000 -0.00000 0.00000 -0.00000 2.61897 R36 2.04971 0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 0.00000 -0.00000 -0.00000 -0.00000 1.91243 A22 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 -0.00000 0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 0.00000 1.92540 A27 1.93817 0.00000 -0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 -0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 -0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 -0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 -0.00000 0.00000 2.13724 A41 2.15781 -0.00000 -0.00000 0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 -0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 -0.00000 0.00000 2.08632 A55 2.10268 -0.00000 -0.00000 0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 -0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 -0.00000 0.00000 2.09380 A62 2.10284 -0.00000 -0.00000 0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 -0.00000 0.00000 0.00000 2.10663 A67 2.12952 0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 -0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 -0.00000 -0.00000 0.00000 -0.00000 2.06788 A73 2.07380 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0.00001 -0.88046 D7 -2.97874 -0.00000 0.00001 -0.00000 0.00001 -2.97873 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 0.00000 -0.00000 -0.00000 -0.00000 3.08486 D10 -0.00736 -0.00000 -0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D12 -3.07936 -0.00000 0.00000 0.00000 0.00000 -3.07936 D13 0.07107 0.00000 0.00000 0.00000 0.00000 0.07107 D14 -1.57111 -0.00000 -0.00001 0.00000 -0.00001 -1.57112 D15 2.57390 -0.00000 -0.00001 0.00000 -0.00001 2.57389 D16 0.52133 -0.00000 -0.00001 0.00000 -0.00001 0.52132 D17 1.49402 -0.00000 -0.00001 -0.00000 -0.00001 1.49401 D18 -0.64415 -0.00000 -0.00001 -0.00000 -0.00001 -0.64417 D19 -2.69672 -0.00000 -0.00001 -0.00000 -0.00001 -2.69674 D20 -0.00317 -0.00000 -0.00000 -0.00000 -0.00000 -0.00317 D21 3.13164 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00104 -0.00000 -0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D24 0.00497 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 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=-3.149198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962976 7.948278 6.665630 2 9 0 -2.010520 10.803504 2.889482 3 9 0 2.351575 9.527654 -0.056477 4 8 0 1.107003 8.410716 4.443495 5 7 0 1.133767 11.171677 5.057074 6 7 0 2.183366 10.902668 5.859215 7 7 0 2.699757 12.558005 4.411460 8 7 0 -0.483235 7.355957 6.490836 9 7 0 3.712850 4.223818 12.038476 10 6 0 3.095163 11.758122 5.437181 11 6 0 1.460173 12.154680 4.198928 12 6 0 -0.086808 10.393284 5.138235 13 6 0 -0.044894 9.172968 4.183260 14 6 0 -1.330332 8.308385 4.366549 15 6 0 -1.303944 7.079808 3.447379 16 6 0 -1.463457 7.861262 5.799177 17 6 0 -2.194628 7.256384 8.036297 18 6 0 -0.876047 7.013167 7.769878 19 6 0 2.938085 4.697242 11.319832 20 6 0 0.107401 6.424090 8.696799 21 6 0 -0.143052 6.371293 10.074289 22 6 0 0.779559 5.802845 10.938213 23 6 0 1.975704 5.284911 10.427244 24 6 0 2.242335 5.339672 9.054894 25 6 0 1.310072 5.907213 8.199056 26 6 0 0.061692 9.664240 2.744582 27 6 0 1.175934 9.352366 1.966548 28 6 0 1.266815 9.841268 0.672424 29 6 0 0.287968 10.639873 0.103571 30 6 0 -0.828557 10.957019 0.870756 31 6 0 -0.919287 10.467363 2.162882 32 1 0 4.076032 11.811281 5.887837 33 1 0 0.771396 12.538916 3.458913 34 1 0 0.972243 7.973951 5.304226 35 1 0 -2.195428 8.928854 4.119154 36 1 0 -2.751111 7.052092 8.938930 37 1 0 -1.057148 6.791672 10.479495 38 1 0 0.584303 5.765114 12.003826 39 1 0 3.171258 4.936945 8.667242 40 1 0 1.505682 5.947076 7.133793 41 1 0 1.965936 8.735289 2.374544 42 1 0 0.401511 11.001152 -0.911372 43 1 0 -1.627574 11.577927 0.483185 44 1 0 -0.935360 11.038193 4.904228 45 1 0 -0.170910 10.053429 6.171992 46 1 0 -0.416214 6.479055 3.655960 47 1 0 -2.191987 6.465908 3.611642 48 1 0 -1.283472 7.386425 2.399203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828953 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660093 4.226031 4.800651 0.000000 5 N 5.455370 3.836736 5.507656 2.828445 0.000000 6 N 5.988620 5.139827 6.075719 3.061477 1.348130 7 N 7.641820 5.251799 5.409872 4.442735 2.188846 8 N 2.555487 5.214205 7.457862 2.798746 4.385213 9 N 9.343754 12.639356 13.276733 9.055622 10.181571 10 C 7.261202 5.785332 5.975632 4.018124 2.082180 11 C 6.583516 3.947915 5.079797 3.768528 1.345083 12 C 4.072264 2.987614 5.803452 2.416283 1.449926 13 C 4.022092 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882704 2.440696 3.840189 15 C 3.723408 3.830980 5.624212 2.928520 5.027618 16 C 1.734033 4.174014 7.184706 2.957540 4.272603 17 C 1.716917 6.253452 9.556129 5.014127 5.939991 18 C 2.539502 6.282671 8.831309 4.117093 5.356479 19 C 8.188611 11.525881 12.373248 8.026628 9.186731 20 C 3.984471 7.575604 9.554488 4.799633 6.069646 21 C 4.696574 8.646003 10.900375 6.117820 7.060198 22 C 6.071607 9.877915 11.714462 7.006395 7.971049 23 C 6.755281 10.156904 11.315942 6.806655 8.012590 24 C 6.293542 9.271059 10.028370 5.655554 7.157078 25 C 4.977578 7.949313 9.074478 4.518075 6.133329 26 C 5.240970 2.369173 3.620518 2.355908 2.961306 27 C 6.417430 3.620924 2.346378 2.650796 3.586506 28 C 7.575821 4.072120 1.344007 4.036458 4.583977 29 C 7.802175 3.615401 2.349706 4.947211 5.053255 30 C 6.869413 2.344325 3.607781 4.795260 4.628396 31 C 5.549522 1.353413 4.062899 3.679245 3.617657 32 H 8.066932 6.859436 6.597239 4.739736 3.123490 33 H 6.730716 3.327906 4.891076 4.257238 2.134192 34 H 4.164137 4.768043 5.749233 0.974567 3.211328 35 H 2.834643 2.249577 6.202394 3.358529 4.122315 36 H 2.452739 7.156632 10.634056 6.077815 6.865279 37 H 4.417633 8.637824 11.406651 6.613482 7.306654 38 H 6.770948 10.732649 12.756600 8.026894 8.819875 39 H 7.120632 9.728815 9.891904 5.845363 7.487094 40 H 4.918627 7.345934 8.076884 3.669628 5.634496 41 H 6.582324 4.511638 2.585811 2.263553 3.718127 42 H 8.834635 4.505935 2.589361 5.990215 6.015615 43 H 7.292481 2.556686 4.508712 5.761354 5.358218 44 H 4.094061 2.295702 6.139565 3.359636 2.079054 45 H 3.531426 3.836880 6.740415 2.705415 2.048342 46 H 4.207461 4.672276 5.544077 2.582967 5.136757 47 H 3.481190 4.401043 6.593432 3.918877 5.940890 48 H 4.619395 3.527804 4.881474 3.307971 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482060 6.443333 0.000000 9 N 9.226572 11.342681 7.628482 0.000000 10 C 1.319579 1.359508 5.770111 10.036154 0.000000 11 C 2.201611 1.320761 5.661927 11.376802 2.088952 12 C 2.435770 3.602660 3.348438 10.005650 3.475211 13 C 3.281132 4.363904 2.969609 10.015945 4.256207 14 C 4.615672 5.856868 2.477355 10.048674 5.712438 15 C 5.708988 6.853445 3.164246 10.350452 6.722951 16 C 4.749008 6.427869 1.301753 8.885607 6.008126 17 C 6.099336 8.074752 2.308079 7.753205 7.416396 18 C 5.304608 7.403416 1.381215 6.859983 6.612608 19 C 8.300317 10.467760 6.487943 1.157946 9.191642 20 C 5.693784 7.918923 2.466475 5.385840 6.928472 21 C 6.611538 8.855766 3.731812 4.830907 7.810681 22 C 7.333150 9.587380 4.877086 3.508290 8.431412 23 C 7.243563 9.466351 5.082412 2.596087 8.249629 24 C 6.415822 8.595059 4.250709 3.508462 7.416985 25 C 5.584986 7.778826 2.869290 4.832009 6.711754 26 C 3.966880 4.255789 4.433907 11.371263 4.564688 27 C 4.309432 4.309960 5.216096 11.583681 4.638577 28 C 5.373028 4.838840 6.564553 12.912241 5.451614 29 C 6.065396 5.296590 7.223296 13.976321 6.130108 30 C 5.827465 5.248689 6.683726 13.808633 6.073679 31 C 4.845496 4.745985 5.348100 12.568449 5.338811 32 H 2.099663 2.152073 6.403159 9.774041 1.080750 33 H 3.229925 2.150880 6.134307 12.304549 3.150092 34 H 3.217486 4.979446 1.976961 8.180743 4.341016 35 H 5.108580 6.100738 3.321217 10.943526 6.142662 36 H 6.975718 8.973573 3.350934 7.706433 8.281780 37 H 6.981992 9.175291 4.069053 5.637125 8.205623 38 H 8.167479 10.404928 5.836393 3.487778 9.238041 39 H 6.667143 8.741542 4.893228 3.488136 7.547685 40 H 5.161560 7.248537 2.520740 5.647754 6.258850 41 H 4.109469 4.393254 4.984461 10.807251 4.448867 42 H 7.001825 6.003188 8.298367 14.986520 6.937787 43 H 6.624269 5.926018 7.431448 14.701286 6.846809 44 H 3.264478 3.970733 4.034923 10.905918 4.128856 45 H 2.522232 4.196797 2.734147 9.136935 3.756749 46 H 5.583950 6.872677 2.968159 9.612588 6.585671 47 H 6.624208 7.853822 3.464358 10.531173 7.700265 48 H 6.029478 6.830851 4.169265 11.308444 6.893003 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340071 1.550131 0.000000 14 C 4.754891 2.547283 1.559951 0.000000 15 C 5.827477 3.914018 2.551087 1.534592 0.000000 16 C 5.435241 2.956880 2.518746 1.506673 2.483358 17 C 7.216388 4.762542 4.810461 3.914174 4.677891 18 C 6.681673 4.355873 4.268417 3.669689 4.344139 19 C 10.416567 8.933477 8.936495 8.922325 9.254564 20 C 7.409486 5.334378 5.286923 4.936467 5.475242 21 C 8.398675 6.367433 6.524050 6.143309 6.765028 22 C 9.285849 7.447313 7.593868 7.342761 7.879354 23 C 9.287164 7.636952 7.628049 7.536796 7.918097 24 C 8.404553 6.804713 6.607450 6.599832 6.859183 25 C 7.419865 5.607560 5.350487 5.236933 5.548558 26 C 3.205177 2.506618 1.523976 2.531176 3.006355 27 C 3.594061 3.568981 2.537009 3.623709 3.675210 28 C 4.222025 4.698987 3.806990 4.768801 4.683463 29 C 4.521134 5.054613 4.348157 5.121300 5.137051 30 C 4.213004 4.367993 3.843130 4.414477 4.679502 31 C 3.557296 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181536 6.619167 7.568805 33 H 1.081515 2.856637 3.538448 4.810245 5.840293 34 H 4.351810 2.646189 1.931004 2.508573 3.070570 35 H 4.876036 2.762129 2.165293 1.092967 2.159861 36 H 8.138730 5.719034 5.868400 4.950106 5.679101 37 H 8.633902 6.514770 6.807187 6.304217 7.042342 38 H 10.124729 8.307027 8.553982 8.274180 8.860400 39 H 8.659638 7.269149 6.956552 7.080034 7.201824 40 H 6.866574 5.127089 4.638568 4.612634 4.771450 41 H 3.908505 3.821086 2.739792 3.875012 3.818862 42 H 5.344769 6.099648 5.431097 6.173064 6.106080 43 H 4.865549 5.044485 4.688204 5.085152 5.396689 44 H 2.735428 1.091195 2.189015 2.810151 4.234037 45 H 3.311898 1.091434 2.178565 2.765693 4.189236 46 H 6.002363 4.198433 2.770035 2.164948 1.092005 47 H 6.785669 4.710260 3.502132 2.169575 1.092006 48 H 5.788164 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024196 2.501917 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539946 4.939429 3.765124 2.454940 2.421185 25 C 4.155742 3.758945 2.487256 3.722056 1.400473 26 C 3.861005 6.236264 5.758571 10.318896 6.777134 27 C 4.886595 7.252287 6.584915 10.595247 7.417063 28 C 6.136644 8.537554 7.934977 11.942422 8.798405 29 C 6.574808 8.974376 8.560385 12.966977 9.573348 30 C 5.854583 8.179598 7.946956 12.749729 9.092327 31 C 4.506720 6.814241 6.585723 11.490142 7.752046 32 H 6.804150 8.042645 7.147522 9.022807 7.256868 33 H 5.687869 7.593082 7.199472 11.312845 8.078826 34 H 2.488034 4.243605 3.227805 7.126631 3.828782 35 H 2.120851 4.259244 4.328788 9.803533 5.703656 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818141 2.734782 2.724679 4.588539 2.160855 38 H 6.861839 5.068297 4.649363 2.673665 3.405601 39 H 6.185306 5.879678 4.636447 2.673585 3.405832 40 H 3.776387 4.027541 2.685849 4.597476 2.150748 41 H 4.924710 7.180034 6.336577 9.862509 6.983316 42 H 7.639926 10.041115 9.638479 13.991992 10.646733 43 H 6.488474 8.720480 8.631206 13.624316 9.850666 44 H 3.342560 5.069289 4.941285 9.816884 6.063075 45 H 2.572015 3.923585 3.506230 8.053251 4.429921 46 H 2.756917 4.791070 4.173853 8.553427 5.068259 47 H 2.695009 4.494711 4.395693 9.426665 5.581017 48 H 3.437686 5.711737 5.399025 10.228923 6.520761 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038036 9.086324 9.047942 7.954692 6.739806 27 C 8.738533 9.656447 9.421634 8.214838 7.122585 28 C 10.120450 11.042314 10.789783 9.564612 8.492870 29 C 10.854573 11.875520 11.751693 10.584794 9.432902 30 C 10.305523 11.423889 11.461376 10.390625 9.153046 31 C 8.942633 10.082175 10.175385 9.153628 7.886724 32 H 8.057327 8.513187 8.222597 7.434677 6.917391 33 H 9.090599 10.065518 10.130577 9.236221 8.169371 34 H 5.154211 6.040914 5.872238 4.756056 3.572895 35 H 6.798308 8.069823 8.394561 7.545694 6.169639 36 H 2.924807 4.245395 5.261253 5.280183 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129247 8.760775 7.498912 6.507927 42 H 11.933854 12.945191 12.795222 11.608938 10.477290 43 H 11.013724 12.184148 12.307314 11.285664 10.016059 44 H 7.009795 8.170605 8.489891 7.732975 6.498062 45 H 5.365334 6.456602 6.741949 6.029459 4.846999 46 H 6.425043 7.410691 7.279941 6.124914 4.893546 47 H 6.780331 7.934001 8.075693 7.110598 5.798355 48 H 7.825471 8.926282 8.915606 7.805046 6.523254 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532157 5.461991 6.242850 7.012800 7.067946 33 H 3.045933 3.541879 3.909893 3.885664 3.429402 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743143 4.022332 4.969866 5.021927 4.066188 36 H 7.287326 8.326286 9.605120 10.008583 9.167339 37 H 8.326603 9.165918 10.529932 11.147995 10.475220 38 H 10.060313 10.675455 12.061572 12.863404 12.365165 39 H 8.191131 8.269012 9.570601 10.685186 10.631322 40 H 5.930227 6.197189 7.547919 8.539859 8.353073 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991182 4.918370 4.970060 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347299 3.693908 4.799849 5.516135 5.289570 47 H 4.007517 4.730842 5.656445 5.989885 5.435208 48 H 2.667807 3.178173 3.938525 4.280686 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374529 0.000000 33 H 2.971437 4.165303 0.000000 34 H 4.434302 4.969830 4.927924 0.000000 35 H 2.796881 7.125155 4.719164 3.514310 0.000000 36 H 7.806054 8.863912 8.517270 5.284341 5.202043 37 H 9.093721 8.522285 9.255429 5.683275 6.805671 38 H 11.009819 9.281898 10.905730 7.064991 8.938915 39 H 9.467037 7.469954 9.522395 5.036760 8.088372 40 H 7.143069 6.522884 7.582630 2.782102 5.628256 41 H 3.371854 5.124203 4.131630 3.185922 4.516424 42 H 3.388285 7.770949 4.647679 6.937099 6.028657 43 H 2.134573 7.861033 3.941258 6.556686 4.534349 44 H 2.800194 5.165191 2.693348 3.631601 2.579422 45 H 4.099314 4.605140 3.798209 2.526667 3.094751 46 H 4.288236 7.320805 6.178282 2.622844 3.062951 47 H 4.441882 8.546470 6.759171 3.892478 2.514694 48 H 3.111375 7.776516 5.647445 3.724593 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304489 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294610 4.960210 4.302440 0.000000 40 H 4.753931 4.298273 4.959765 2.479108 0.000000 41 H 8.256806 8.866054 10.171230 7.448374 5.535017 42 H 11.070797 12.231077 13.937426 11.670302 9.564913 43 H 9.656352 11.097740 13.092225 11.580597 9.260365 44 H 5.955230 7.009377 8.973240 8.261344 6.070347 45 H 4.829223 5.475313 7.278068 6.601118 4.538519 46 H 5.804299 6.860696 8.437868 6.353032 4.008991 47 H 5.388526 6.968599 8.867223 7.527365 5.132981 48 H 6.710721 8.105311 9.917965 8.070495 5.680445 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967394 4.507338 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522394 6.479086 6.126369 4.755357 4.377984 47 H 4.895797 6.910306 6.019846 4.914842 4.848757 48 H 3.518337 5.183177 4.621495 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869997222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000041 0.000007 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2267 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000016 -0.000002919 -0.000001215 2 9 -0.000000962 -0.000001316 -0.000000271 3 9 0.000000975 0.000002822 0.000000892 4 8 0.000000450 0.000000849 0.000000202 5 7 -0.000002015 0.000000647 0.000000924 6 7 -0.000001988 0.000001348 0.000001095 7 7 -0.000002884 0.000002074 0.000001758 8 7 0.000000635 -0.000000848 -0.000000410 9 7 0.000001366 0.000001253 0.000000235 10 6 -0.000002631 0.000002292 0.000001501 11 6 -0.000002383 0.000001269 0.000001138 12 6 -0.000001369 -0.000000271 0.000000258 13 6 -0.000000118 -0.000000079 0.000000037 14 6 0.000000535 -0.000001057 -0.000000601 15 6 0.000001796 -0.000000859 -0.000000840 16 6 0.000000411 -0.000001528 -0.000000737 17 6 0.000000233 -0.000002617 -0.000001125 18 6 0.000000465 -0.000001478 -0.000000744 19 6 0.000000880 0.000000943 -0.000000236 20 6 0.000000590 -0.000000877 -0.000000543 21 6 0.000000229 -0.000001385 -0.000000641 22 6 0.000000500 -0.000000874 -0.000000485 23 6 0.000001105 0.000000158 -0.000000095 24 6 0.000001354 0.000000724 0.000000069 25 6 0.000001196 0.000000163 -0.000000224 26 6 -0.000000021 0.000000362 0.000000177 27 6 0.000000524 0.000001407 0.000000425 28 6 0.000000538 0.000001778 0.000000578 29 6 0.000000056 0.000001142 0.000000445 30 6 -0.000000438 0.000000079 0.000000148 31 6 -0.000000587 -0.000000226 -0.000000003 32 1 -0.000002785 0.000002882 0.000001930 33 1 -0.000002606 0.000000814 0.000001005 34 1 0.000000473 0.000000534 0.000000111 35 1 0.000000109 -0.000001723 -0.000000745 36 1 0.000000031 -0.000003237 -0.000001336 37 1 -0.000000253 -0.000002203 -0.000000828 38 1 0.000000066 -0.000001209 -0.000000532 39 1 0.000001793 0.000001579 0.000000133 40 1 0.000001513 0.000000558 -0.000000195 41 1 0.000000834 0.000001969 0.000000581 42 1 0.000000101 0.000001449 0.000000567 43 1 -0.000000807 -0.000000479 0.000000035 44 1 -0.000001868 -0.000000877 0.000000117 45 1 -0.000001464 -0.000000576 0.000000193 46 1 0.000002246 -0.000000216 -0.000000685 47 1 0.000002250 -0.000001617 -0.000001271 48 1 0.000001910 -0.000000621 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003237 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000038 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= -1.91D-11 DEPred=-3.15D-11 R= 6.06D-01 Trust test= 6.06D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.55643694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.919362D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962989 7.948237 6.665612 2 9 0 -2.010513 10.803515 2.889494 3 9 0 2.351569 9.527660 -0.056481 4 8 0 1.107000 8.410700 4.443486 5 7 0 1.133775 11.171661 5.057081 6 7 0 2.183382 10.902637 5.859206 7 7 0 2.699761 12.557997 4.411474 8 7 0 -0.483237 7.355955 6.490831 9 7 0 3.712862 4.223872 12.038492 10 6 0 3.095176 11.758097 5.437177 11 6 0 1.460174 12.154677 4.198948 12 6 0 -0.086801 10.393269 5.138241 13 6 0 -0.044895 9.172959 4.183258 14 6 0 -1.330336 8.308382 4.366544 15 6 0 -1.303955 7.079811 3.447365 16 6 0 -1.463462 7.861249 5.799168 17 6 0 -2.194639 7.256348 8.036281 18 6 0 -0.876053 7.013153 7.769870 19 6 0 2.938094 4.697283 11.319843 20 6 0 0.107399 6.424089 8.696795 21 6 0 -0.143049 6.371313 10.074286 22 6 0 0.779565 5.802878 10.938215 23 6 0 1.975708 5.284937 10.427249 24 6 0 2.242334 5.339677 9.054898 25 6 0 1.310067 5.907205 8.199055 26 6 0 0.061692 9.664241 2.744583 27 6 0 1.175930 9.352365 1.966545 28 6 0 1.266812 9.841276 0.672424 29 6 0 0.287969 10.639890 0.103578 30 6 0 -0.828553 10.957038 0.870768 31 6 0 -0.919284 10.467373 2.162890 32 1 0 4.076050 11.811247 5.887825 33 1 0 0.771391 12.538927 3.458945 34 1 0 0.972242 7.973937 5.304218 35 1 0 -2.195429 8.928857 4.119154 36 1 0 -2.751124 7.052042 8.938909 37 1 0 -1.057143 6.791700 10.479490 38 1 0 0.584315 5.765165 12.003830 39 1 0 3.171255 4.936943 8.667248 40 1 0 1.505673 5.947052 7.133791 41 1 0 1.965930 8.735281 2.374535 42 1 0 0.401512 11.001176 -0.911362 43 1 0 -1.627568 11.577953 0.483203 44 1 0 -0.935351 11.038182 4.904241 45 1 0 -0.170901 10.053408 6.171997 46 1 0 -0.416228 6.479051 3.655941 47 1 0 -2.192002 6.465914 3.611626 48 1 0 -1.283483 7.386434 2.399191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828963 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660099 4.226032 4.800651 0.000000 5 N 5.455392 3.836732 5.507655 2.828448 0.000000 6 N 5.988648 5.139822 6.075706 3.061472 1.348130 7 N 7.641842 5.251791 5.409880 4.442745 2.188846 8 N 2.555487 5.214199 7.457863 2.798743 4.385200 9 N 9.343753 12.639339 13.276733 9.055615 10.181530 10 C 7.261229 5.785325 5.975624 4.018126 2.082180 11 C 6.583535 3.947908 5.079810 3.768540 1.345083 12 C 4.072284 2.987613 5.803452 2.416284 1.449926 13 C 4.022101 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978256 5.882704 2.440696 3.840189 15 C 3.723395 3.830982 5.624212 2.928520 5.027619 16 C 1.734033 4.174015 7.184707 2.957541 4.272606 17 C 1.716917 6.253455 9.556131 5.014132 5.940004 18 C 2.539502 6.282667 8.831310 4.117094 5.356474 19 C 8.188610 11.525865 12.373249 8.026622 9.186693 20 C 3.984471 7.575596 9.554490 4.799632 6.069630 21 C 4.696574 8.645986 10.900371 6.117813 7.060168 22 C 6.071607 9.877895 11.714458 7.006387 7.971012 23 C 6.755280 10.156890 11.315943 6.806649 8.012558 24 C 6.293541 9.271054 10.028377 5.655554 7.157058 25 C 4.977577 7.949311 9.074486 4.518078 6.133317 26 C 5.240976 2.369173 3.620518 2.355908 2.961304 27 C 6.417433 3.620924 2.346378 2.650796 3.586505 28 C 7.575824 4.072120 1.344007 4.036458 4.583976 29 C 7.802180 3.615401 2.349706 4.947211 5.053252 30 C 6.869419 2.344325 3.607781 4.795260 4.628392 31 C 5.549530 1.353413 4.062899 3.679246 3.617653 32 H 8.066961 6.859429 6.597224 4.739735 3.123490 33 H 6.730730 3.327900 4.891105 4.257254 2.134192 34 H 4.164144 4.768043 5.749234 0.974567 3.211325 35 H 2.834645 2.249578 6.202393 3.358529 4.122314 36 H 2.452739 7.156638 10.634058 6.077821 6.865296 37 H 4.417634 8.637801 11.406641 6.613472 7.306620 38 H 6.770948 10.732624 12.756592 8.026884 8.819832 39 H 7.120631 9.728814 9.891917 5.845366 7.487078 40 H 4.918625 7.345941 8.076899 3.669638 5.634498 41 H 6.582326 4.511638 2.585811 2.263552 3.718128 42 H 8.834638 4.505935 2.589361 5.990215 6.015611 43 H 7.292487 2.556686 4.508712 5.761354 5.358213 44 H 4.094081 2.295701 6.139566 3.359636 2.079053 45 H 3.531452 3.836881 6.740415 2.705415 2.048343 46 H 4.207448 4.672277 5.544077 2.582966 5.136758 47 H 3.481168 4.401045 6.593431 3.918877 5.940891 48 H 4.619384 3.527806 4.881472 3.307970 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482049 6.443325 0.000000 9 N 9.226526 11.342637 7.628481 0.000000 10 C 1.319579 1.359508 5.770102 10.036106 0.000000 11 C 2.201611 1.320761 5.661917 11.376762 2.088952 12 C 2.435770 3.602660 3.348424 10.005616 3.475211 13 C 3.281128 4.363908 2.969603 10.015932 4.256206 14 C 4.615671 5.856870 2.477356 10.048674 5.712438 15 C 5.708984 6.853450 3.164257 10.350473 6.722951 16 C 4.749012 6.427874 1.301753 8.885606 6.008131 17 C 6.099356 8.074766 2.308079 7.753204 7.416415 18 C 5.304607 7.403415 1.381215 6.859983 6.612609 19 C 8.300275 10.467721 6.487942 1.157946 9.191600 20 C 5.693769 7.918910 2.466475 5.385839 6.928460 21 C 6.611511 8.855736 3.731809 4.830907 7.810654 22 C 7.333115 9.587342 4.877083 3.508290 8.431376 23 C 7.243528 9.466320 5.082412 2.596086 8.249595 24 C 6.415796 8.595043 4.250712 3.508462 7.416964 25 C 5.584972 7.778821 2.869293 4.832008 6.711745 26 C 3.966872 4.255791 4.433904 11.371253 4.564682 27 C 4.309421 4.309967 5.216095 11.583677 4.638571 28 C 5.373016 4.838844 6.564552 12.912237 5.451604 29 C 6.065384 5.296588 7.223295 13.976313 6.130096 30 C 5.827455 5.248683 6.683723 13.808622 6.073668 31 C 4.845487 4.745980 5.348097 12.568436 5.338803 32 H 2.099662 2.152073 6.403151 9.773990 1.080750 33 H 3.229925 2.150880 6.134299 12.304512 3.150092 34 H 3.217476 4.979449 1.976960 8.180735 4.341013 35 H 5.108579 6.100737 3.321216 10.943523 6.142661 36 H 6.975744 8.973592 3.350934 7.706431 8.281806 37 H 6.981964 9.175255 4.069047 5.637125 8.205593 38 H 8.167438 10.404881 5.836389 3.487777 9.237997 39 H 6.667120 8.741532 4.893232 3.488136 7.547667 40 H 5.161558 7.248548 2.520747 5.647754 6.258855 41 H 4.109459 4.393266 4.984461 10.807249 4.448864 42 H 7.001812 6.003185 8.298366 14.986514 6.937774 43 H 6.624259 5.926008 7.431444 14.701272 6.846797 44 H 3.264480 3.970730 4.034907 10.905881 4.128856 45 H 2.522237 4.196797 2.734129 9.136896 3.756752 46 H 5.583946 6.872685 2.968173 9.612615 6.585672 47 H 6.624207 7.853825 3.464372 10.531203 7.700265 48 H 6.029473 6.830855 4.169274 11.308465 6.893000 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340077 1.550131 0.000000 14 C 4.754894 2.547283 1.559951 0.000000 15 C 5.827483 3.914018 2.551087 1.534592 0.000000 16 C 5.435244 2.956881 2.518746 1.506673 2.483358 17 C 7.216398 4.762550 4.810465 3.914175 4.677887 18 C 6.681669 4.355866 4.268415 3.669689 4.344144 19 C 10.416531 8.933445 8.936483 8.922326 9.254584 20 C 7.409471 5.334361 5.286917 4.936468 5.475254 21 C 8.398644 6.367404 6.524038 6.143306 6.765039 22 C 9.285812 7.447280 7.593854 7.342758 7.879369 23 C 9.287133 7.636924 7.628039 7.536796 7.918115 24 C 8.404537 6.804694 6.607446 6.599837 6.859202 25 C 7.419858 5.607548 5.350486 5.236938 5.548574 26 C 3.205183 2.506617 1.523976 2.531176 3.006355 27 C 3.594074 3.568981 2.537009 3.623708 3.675209 28 C 4.222035 4.698987 3.806990 4.768800 4.683463 29 C 4.521139 5.054612 4.348157 5.121300 5.137052 30 C 4.213003 4.367993 3.843130 4.414478 4.679504 31 C 3.557295 3.090507 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181534 6.619167 7.568803 33 H 1.081515 2.856637 3.538458 4.810249 5.840303 34 H 4.351814 2.646184 1.931003 2.508576 3.070577 35 H 4.876035 2.762129 2.165293 1.092967 2.159861 36 H 8.138744 5.719047 5.868405 4.950106 5.679095 37 H 8.633864 6.514737 6.807170 6.304210 7.042350 38 H 10.124682 8.306989 8.553965 8.274176 8.860415 39 H 8.659629 7.269134 6.956552 7.080041 7.201845 40 H 6.866584 5.127089 4.638575 4.612644 4.771466 41 H 3.908521 3.821086 2.739791 3.875011 3.818860 42 H 5.344773 6.099647 5.431097 6.173064 6.106081 43 H 4.865544 5.044484 4.688205 5.085153 5.396691 44 H 2.735423 1.091195 2.189014 2.810149 4.234036 45 H 3.311897 1.091434 2.178565 2.765694 4.189237 46 H 6.002371 4.198433 2.770035 2.164948 1.092005 47 H 6.785673 4.710260 3.502132 2.169575 1.092006 48 H 5.788170 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430061 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702041 0.000000 20 C 3.595730 2.535411 1.474233 4.227892 0.000000 21 C 4.715934 3.024198 2.501917 3.721187 1.401068 22 C 5.973095 4.402237 3.774156 2.455041 2.421090 23 C 6.315411 5.195670 4.263911 1.438140 2.789753 24 C 5.539948 4.939426 3.765124 2.454939 2.421185 25 C 4.155744 3.758942 2.487256 3.722055 1.400473 26 C 3.861006 6.236268 5.758570 10.318887 6.777130 27 C 4.886596 7.252290 6.584916 10.595243 7.417062 28 C 6.136644 8.537556 7.934978 11.942418 8.798404 29 C 6.574808 8.974378 8.560385 12.966971 9.573346 30 C 5.854584 8.179601 7.946955 12.749719 9.092323 31 C 4.506721 6.814244 6.585721 11.490130 7.752041 32 H 6.804156 8.042667 7.147525 9.022763 7.256857 33 H 5.687871 7.593087 7.199466 11.312811 8.078811 34 H 2.488038 4.243611 3.227807 7.126624 3.828780 35 H 2.120851 4.259245 4.328787 9.803529 5.703654 36 H 3.488676 1.079887 2.209991 6.601586 2.936681 37 H 4.818136 2.734788 2.724679 4.588539 2.160855 38 H 6.861836 5.068300 4.649362 2.673665 3.405600 39 H 6.185309 5.879674 4.636446 2.673585 3.405832 40 H 3.776391 4.027536 2.685849 4.597476 2.150748 41 H 4.924711 7.180037 6.336578 9.862507 6.983317 42 H 7.639927 10.041117 9.638479 13.991986 10.646732 43 H 6.488475 8.720483 8.631204 13.624304 9.850661 44 H 3.342559 5.069295 4.941275 9.816849 6.063056 45 H 2.572018 3.923597 3.506221 8.053213 4.429900 46 H 2.756917 4.791065 4.173860 8.553453 5.068275 47 H 2.695009 4.494703 4.395700 9.426693 5.581033 48 H 3.437686 5.711734 5.399030 10.228942 6.520772 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038024 9.086312 9.047934 7.954692 6.739809 27 C 8.738526 9.656439 9.421631 8.214842 7.122591 28 C 10.120442 11.042306 10.789781 9.564617 8.492877 29 C 10.854563 11.875509 11.751688 10.584797 9.432907 30 C 10.305510 11.423875 11.461368 10.390624 9.153049 31 C 8.942619 10.082159 10.175375 9.153626 7.886725 32 H 8.057303 8.513151 8.222563 7.434654 6.917381 33 H 9.090566 10.065480 10.130548 9.236209 8.169367 34 H 5.154205 6.040906 5.872233 4.756055 3.572897 35 H 6.798301 8.069816 8.394558 7.545695 6.169642 36 H 2.924813 4.245398 5.261251 5.280177 4.283843 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150496 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.326002 9.129242 8.760775 7.498918 6.507934 42 H 11.933844 12.945181 12.795217 11.608942 10.477295 43 H 11.013709 12.184132 12.307303 11.285663 10.016060 44 H 7.009763 8.170569 8.489860 7.732955 6.498049 45 H 5.365301 6.456565 6.741915 6.029435 4.846982 46 H 6.425059 7.410712 7.279964 6.124937 4.893566 47 H 6.780349 7.934024 8.075719 7.110622 5.798375 48 H 7.825481 8.926295 8.915623 7.805064 6.523269 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532149 5.461980 6.242836 7.012784 7.067932 33 H 3.045949 3.541904 3.909918 3.885682 3.429410 34 H 3.199681 3.616851 5.002723 5.884062 5.638904 35 H 2.743142 4.022331 4.969865 5.021927 4.066188 36 H 7.287330 8.326289 9.605123 10.008587 9.167343 37 H 8.326587 9.165906 10.529919 11.147979 10.475201 38 H 10.060297 10.675444 12.061560 12.863388 12.365145 39 H 8.191134 8.269020 9.570611 10.685195 10.631327 40 H 5.930237 6.197202 7.547933 8.539872 8.353085 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991183 4.918371 4.970061 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347299 3.693908 4.799849 5.516136 5.289572 47 H 4.007517 4.730841 5.656444 5.989886 5.435209 48 H 2.667807 3.178172 3.938524 4.280686 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374519 0.000000 33 H 2.971443 4.165303 0.000000 34 H 4.434302 4.969825 4.927931 0.000000 35 H 2.796881 7.125154 4.719163 3.514312 0.000000 36 H 7.806059 8.863941 8.517278 5.284347 5.202045 37 H 9.093701 8.522259 9.255387 5.683267 6.805660 38 H 11.009799 9.281856 10.905682 7.064981 8.938906 39 H 9.467040 7.469933 9.522390 5.036761 8.088376 40 H 7.143079 6.522887 7.582643 2.782112 5.628263 41 H 3.371854 5.124195 4.131657 3.185922 4.516423 42 H 3.388285 7.770932 4.647695 6.937099 6.028657 43 H 2.134573 7.861019 3.941258 6.556686 4.534349 44 H 2.800194 5.165192 2.693340 3.631596 2.579420 45 H 4.099315 4.605143 3.798206 2.526661 3.094752 46 H 4.288237 7.320804 6.178295 2.622851 3.062951 47 H 4.441883 8.546469 6.759178 3.892485 2.514694 48 H 3.111376 7.776511 5.647456 3.724599 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304504 0.000000 38 H 4.709029 2.464097 0.000000 39 H 6.294602 4.960210 4.302439 0.000000 40 H 4.753922 4.298273 4.959765 2.479108 0.000000 41 H 8.256809 8.866045 10.171222 7.448383 5.535031 42 H 11.070800 12.231061 13.937411 11.670311 9.564927 43 H 9.656356 11.097718 13.092203 11.580601 9.260376 44 H 5.955241 7.009340 8.973197 8.261329 6.070346 45 H 4.829239 5.475277 7.278026 6.601098 4.538514 46 H 5.804292 6.860709 8.437889 6.353057 4.009010 47 H 5.388516 6.968615 8.867247 7.527389 5.132997 48 H 6.710715 8.105317 9.917977 8.070516 5.680461 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485554 5.967395 4.507338 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522392 6.479087 6.126370 4.755356 4.377984 47 H 4.895796 6.910307 6.019848 4.914841 4.848758 48 H 3.518335 5.183177 4.621498 4.442041 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358660 0.0722459 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8872691963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000045 -0.000007 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3131 1481. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000107 -0.000002854 -0.000001170 2 9 -0.000000962 -0.000001347 -0.000000287 3 9 0.000001032 0.000002814 0.000000877 4 8 0.000000400 0.000000865 0.000000248 5 7 -0.000001834 0.000000903 0.000000780 6 7 -0.000002193 0.000001477 0.000001161 7 7 -0.000002933 0.000002251 0.000001445 8 7 0.000000549 -0.000000928 -0.000000722 9 7 0.000001278 0.000001211 0.000000143 10 6 -0.000002520 0.000002032 0.000001813 11 6 -0.000002623 0.000000981 0.000001107 12 6 -0.000001395 -0.000000171 0.000000321 13 6 -0.000000066 -0.000000009 -0.000000047 14 6 0.000000402 -0.000001191 -0.000000580 15 6 0.000001844 -0.000000859 -0.000000876 16 6 0.000000494 -0.000001450 -0.000000727 17 6 0.000000111 -0.000002517 -0.000001063 18 6 0.000000422 -0.000001469 -0.000000696 19 6 0.000001175 0.000000849 0.000000050 20 6 0.000000653 -0.000000886 -0.000000604 21 6 0.000000183 -0.000001366 -0.000000469 22 6 0.000000398 -0.000000897 -0.000000421 23 6 0.000000957 0.000000220 -0.000000216 24 6 0.000001428 0.000000731 0.000000002 25 6 0.000001263 0.000000171 -0.000000316 26 6 -0.000000057 0.000000399 0.000000141 27 6 0.000000418 0.000001496 0.000000493 28 6 0.000000508 0.000001811 0.000000586 29 6 0.000000031 0.000001106 0.000000462 30 6 -0.000000474 0.000000051 0.000000188 31 6 -0.000000409 -0.000000321 0.000000035 32 1 -0.000002741 0.000002936 0.000001959 33 1 -0.000002492 0.000000746 0.000001067 34 1 0.000000518 0.000000519 0.000000107 35 1 0.000000132 -0.000001772 -0.000000731 36 1 0.000000026 -0.000003224 -0.000001321 37 1 -0.000000271 -0.000002229 -0.000000844 38 1 0.000000046 -0.000001249 -0.000000537 39 1 0.000001814 0.000001584 0.000000125 40 1 0.000001520 0.000000599 -0.000000181 41 1 0.000000854 0.000001986 0.000000577 42 1 0.000000091 0.000001443 0.000000550 43 1 -0.000000821 -0.000000496 0.000000009 44 1 -0.000001791 -0.000000934 0.000000169 45 1 -0.000001454 -0.000000553 0.000000122 46 1 0.000002216 -0.000000217 -0.000000697 47 1 0.000002263 -0.000001611 -0.000001278 48 1 0.000001902 -0.000000629 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003224 RMS 0.000001228 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 0.000000064 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= -2.59D-11 DEPred=-9.92D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.03031403D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 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D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.256236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962962 7.948324 6.665651 2 9 0 -2.010527 10.803490 2.889466 3 9 0 2.351585 9.527646 -0.056470 4 8 0 1.107008 8.410737 4.443508 5 7 0 1.133755 11.171700 5.057067 6 7 0 2.183346 10.902707 5.859223 7 7 0 2.699749 12.558018 4.411443 8 7 0 -0.483232 7.355960 6.490841 9 7 0 3.712836 4.223753 12.038456 10 6 0 3.095146 11.758155 5.437183 11 6 0 1.460168 12.154685 4.198905 12 6 0 -0.086818 10.393302 5.138228 13 6 0 -0.044894 9.172979 4.183263 14 6 0 -1.330327 8.308390 4.366556 15 6 0 -1.303929 7.079806 3.447395 16 6 0 -1.463451 7.861277 5.799187 17 6 0 -2.194615 7.256425 8.036316 18 6 0 -0.876041 7.013183 7.769889 19 6 0 2.938075 4.697192 11.319817 20 6 0 0.107404 6.424091 8.696803 21 6 0 -0.143053 6.371274 10.074292 22 6 0 0.779554 5.802809 10.938210 23 6 0 1.975698 5.284879 10.427236 24 6 0 2.242334 5.339660 9.054888 25 6 0 1.310074 5.907217 8.199056 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175939 9.352366 1.966553 28 6 0 1.266820 9.841258 0.672425 29 6 0 0.287970 10.639851 0.103562 30 6 0 -0.828559 10.956997 0.870742 31 6 0 -0.919290 10.467351 2.162871 32 1 0 4.076010 11.811325 5.887848 33 1 0 0.771398 12.538907 3.458875 34 1 0 0.972245 7.973968 5.304236 35 1 0 -2.195426 8.928851 4.119155 36 1 0 -2.751096 7.052148 8.938953 37 1 0 -1.057149 6.791647 10.479502 38 1 0 0.584295 5.765061 12.003822 39 1 0 3.171256 4.936936 8.667233 40 1 0 1.505687 5.947094 7.133795 41 1 0 1.965945 8.735298 2.374556 42 1 0 0.401513 11.001123 -0.911383 43 1 0 -1.627580 11.577896 0.483163 44 1 0 -0.935371 11.038205 4.904213 45 1 0 -0.170922 10.053454 6.171988 46 1 0 -0.416195 6.479060 3.655982 47 1 0 -2.191968 6.465901 3.611663 48 1 0 -1.283458 7.386415 2.399217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828942 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660086 4.226031 4.800652 0.000000 5 N 5.455344 3.836740 5.507657 2.828442 0.000000 6 N 5.988589 5.139832 6.075732 3.061482 1.348130 7 N 7.641794 5.251807 5.409863 4.442724 2.188846 8 N 2.555487 5.214211 7.457861 2.798748 4.385228 9 N 9.343754 12.639377 13.276728 9.055629 10.181622 10 C 7.261172 5.785338 5.975640 4.018121 2.082180 11 C 6.583493 3.947921 5.079781 3.768515 1.345083 12 C 4.072241 2.987615 5.803452 2.416283 1.449926 13 C 4.022082 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882705 2.440696 3.840189 15 C 3.723424 3.830978 5.624213 2.928521 5.027618 16 C 1.734033 4.174013 7.184706 2.957538 4.272601 17 C 1.716917 6.253449 9.556126 5.014122 5.939979 18 C 2.539502 6.282676 8.831306 4.117092 5.356486 19 C 8.188612 11.525900 12.373244 8.026634 9.186777 20 C 3.984472 7.575615 9.554485 4.799635 6.069668 21 C 4.696574 8.646024 10.900378 6.117826 7.060232 22 C 6.071608 9.877937 11.714464 7.006402 7.971091 23 C 6.755282 10.156921 11.315938 6.806660 8.012631 24 C 6.293543 9.271068 10.028360 5.655555 7.157109 25 C 4.977579 7.949317 9.074468 4.518074 6.133349 26 C 5.240963 2.369173 3.620518 2.355908 2.961308 27 C 6.417426 3.620924 2.346378 2.650796 3.586506 28 C 7.575818 4.072120 1.344007 4.036458 4.583979 29 C 7.802172 3.615401 2.349706 4.947211 5.053259 30 C 6.869407 2.344325 3.607781 4.795260 4.628400 31 C 5.549514 1.353413 4.062899 3.679245 3.617661 32 H 8.066900 6.859443 6.597253 4.739736 3.123489 33 H 6.730699 3.327913 4.891046 4.257220 2.134192 34 H 4.164127 4.768043 5.749232 0.974567 3.211334 35 H 2.834640 2.249576 6.202395 3.358529 4.122317 36 H 2.452738 7.156627 10.634053 6.077809 6.865261 37 H 4.417634 8.637851 11.406658 6.613490 7.306690 38 H 6.770948 10.732677 12.756606 8.026903 8.819923 39 H 7.120633 9.728819 9.891889 5.845363 7.487122 40 H 4.918628 7.345929 8.076868 3.669621 5.634504 41 H 6.582320 4.511638 2.585811 2.263553 3.718125 42 H 8.834631 4.505935 2.589362 5.990215 6.015619 43 H 7.292475 2.556686 4.508712 5.761354 5.358223 44 H 4.094038 2.295704 6.139564 3.359636 2.079055 45 H 3.531396 3.836880 6.740415 2.705415 2.048342 46 H 4.207477 4.672273 5.544076 2.582967 5.136755 47 H 3.481214 4.401042 6.593433 3.918877 5.940890 48 H 4.619408 3.527801 4.881476 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482075 6.443343 0.000000 9 N 9.226629 11.342736 7.628482 0.000000 10 C 1.319579 1.359508 5.770122 10.036213 0.000000 11 C 2.201611 1.320761 5.661938 11.376852 2.088952 12 C 2.435769 3.602660 3.348456 10.005691 3.475211 13 C 3.281137 4.363900 2.969615 10.015959 4.256208 14 C 4.615673 5.856865 2.477354 10.048672 5.712437 15 C 5.708991 6.853440 3.164233 10.350425 6.722951 16 C 4.749003 6.427864 1.301753 8.885607 6.008120 17 C 6.099316 8.074738 2.308079 7.753206 7.416377 18 C 5.304610 7.403420 1.381216 6.859984 6.612609 19 C 8.300369 10.467809 6.487942 1.157947 9.191696 20 C 5.693804 7.918941 2.466475 5.385840 6.928490 21 C 6.611568 8.855800 3.731815 4.830907 7.810711 22 C 7.333192 9.587423 4.877088 3.508290 8.431454 23 C 7.243608 9.466392 5.082413 2.596086 8.249673 24 C 6.415859 8.595086 4.250707 3.508462 7.417019 25 C 5.585011 7.778841 2.869286 4.832008 6.711774 26 C 3.966889 4.255786 4.433911 11.371273 4.564693 27 C 4.309444 4.309952 5.216097 11.583685 4.638582 28 C 5.373041 4.838834 6.564553 12.912243 5.451622 29 C 6.065408 5.296591 7.223298 13.976327 6.130118 30 C 5.827475 5.248694 6.683729 13.808645 6.073689 31 C 4.845504 4.745988 5.348105 12.568464 5.338819 32 H 2.099663 2.152073 6.403169 9.774105 1.080750 33 H 3.229925 2.150880 6.134318 12.304595 3.150092 34 H 3.217498 4.979445 1.976962 8.180750 4.341021 35 H 5.108581 6.100739 3.321219 10.943530 6.142663 36 H 6.975691 8.973554 3.350934 7.706435 8.281754 37 H 6.982020 9.175329 4.069059 5.637124 8.205653 38 H 8.167525 10.404981 5.836396 3.487778 9.238089 39 H 6.667182 8.741565 4.893224 3.488135 7.547718 40 H 5.161575 7.248537 2.520732 5.647753 6.258858 41 H 4.109481 4.393241 4.984460 10.807249 4.448870 42 H 7.001837 6.003190 8.298368 14.986525 6.937798 43 H 6.624278 5.926027 7.431452 14.701301 6.846820 44 H 3.264476 3.970737 4.034941 10.905962 4.128856 45 H 2.522228 4.196798 2.734169 9.136982 3.756747 46 H 5.583954 6.872667 2.968143 9.612553 6.585669 47 H 6.624210 7.853817 3.464341 10.531134 7.700264 48 H 6.029485 6.830847 4.169254 11.308418 6.893005 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754888 2.547284 1.559952 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956880 2.518745 1.506673 2.483358 17 C 7.216378 4.762533 4.810457 3.914174 4.677895 18 C 6.681680 4.355883 4.268419 3.669688 4.344131 19 C 10.416612 8.933515 8.936508 8.922323 9.254538 20 C 7.409506 5.334400 5.286930 4.936466 5.475227 21 C 8.398711 6.367465 6.524064 6.143313 6.765014 22 C 9.285893 7.447350 7.593884 7.342763 7.879335 23 C 9.287202 7.636987 7.628061 7.536794 7.918074 24 C 8.404578 6.804739 6.607456 6.599827 6.859159 25 C 7.419879 5.607579 5.350490 5.236928 5.548537 26 C 3.205169 2.506618 1.523976 2.531176 3.006355 27 C 3.594047 3.568981 2.537009 3.623709 3.675210 28 C 4.222012 4.698987 3.806990 4.768801 4.683464 29 C 4.521128 5.054613 4.348157 5.121300 5.137050 30 C 4.213004 4.367994 3.843130 4.414477 4.679501 31 C 3.557296 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181538 6.619167 7.568807 33 H 1.081515 2.856638 3.538438 4.810240 5.840282 34 H 4.351807 2.646196 1.931005 2.508569 3.070562 35 H 4.876037 2.762129 2.165294 1.092967 2.159861 36 H 8.138716 5.719021 5.868394 4.950106 5.679108 37 H 8.633943 6.514804 6.807204 6.304224 7.042334 38 H 10.124780 8.307068 8.554000 8.274184 8.860382 39 H 8.659659 7.269171 6.956556 7.080026 7.201797 40 H 6.866574 5.127097 4.638563 4.612624 4.771427 41 H 3.908487 3.821085 2.739792 3.875013 3.818863 42 H 5.344764 6.099648 5.431096 6.173064 6.106080 43 H 4.865553 5.044486 4.688204 5.085152 5.396688 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189236 46 H 6.002352 4.198433 2.770034 2.164948 1.092005 47 H 6.785663 4.710260 3.502132 2.169575 1.092006 48 H 5.788157 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939432 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487257 3.722055 1.400474 26 C 3.861004 6.236261 5.758573 10.318906 6.777138 27 C 4.886594 7.252284 6.584915 10.595250 7.417063 28 C 6.136643 8.537551 7.934976 11.942423 8.798405 29 C 6.574807 8.974373 8.560386 12.966983 9.573350 30 C 5.854583 8.179596 7.946958 12.749740 9.092332 31 C 4.506719 6.814239 6.585726 11.490155 7.752053 32 H 6.804144 8.042622 7.147521 9.022864 7.256884 33 H 5.687867 7.593077 7.199480 11.312886 8.078846 34 H 2.488029 4.243598 3.227802 7.126638 3.828783 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818147 2.734777 2.724680 4.588539 2.160856 38 H 6.861842 5.068294 4.649363 2.673666 3.405601 39 H 6.185303 5.879681 4.636447 2.673585 3.405832 40 H 3.776382 4.027546 2.685850 4.597475 2.150748 41 H 4.924709 7.180031 6.336574 9.862507 6.983313 42 H 7.639926 10.041113 9.638479 13.991996 10.646735 43 H 6.488474 8.720479 8.631210 13.624330 9.850673 44 H 3.342561 5.069282 4.941297 9.816925 6.063099 45 H 2.572013 3.923573 3.506241 8.053295 4.429948 46 H 2.756918 4.791074 4.173844 8.553394 5.068240 47 H 2.695009 4.494718 4.395682 9.426628 5.580996 48 H 3.437686 5.711741 5.399019 10.228899 6.520748 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038047 9.086337 9.047950 7.954694 6.739805 27 C 8.738540 9.656454 9.421636 8.214834 7.122580 28 C 10.120456 11.042320 10.789784 9.564607 8.492864 29 C 10.854584 11.875530 11.751698 10.584791 9.432897 30 C 10.305538 11.423905 11.461386 10.390626 9.153045 31 C 8.942649 10.082192 10.175397 9.153632 7.886724 32 H 8.057355 8.513228 8.222643 7.434714 6.917412 33 H 9.090636 10.065562 10.130613 9.236242 8.169382 34 H 5.154216 6.040920 5.872244 4.756059 3.572894 35 H 6.798316 8.069830 8.394564 7.545692 6.169636 36 H 2.924803 4.245393 5.261255 5.280189 4.283856 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326008 9.129249 8.760773 7.498906 6.507920 42 H 11.933864 12.945201 12.795225 11.608934 10.477284 43 H 11.013741 12.184167 12.307326 11.285667 10.016058 44 H 7.009831 8.170646 8.489928 7.733003 6.498082 45 H 5.365371 6.456645 6.741990 6.029492 4.847025 46 H 6.425024 7.410666 7.279911 6.124883 4.893520 47 H 6.780308 7.933973 8.075661 7.110566 5.798328 48 H 7.825459 8.926266 8.915584 7.805022 6.523233 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532165 5.462000 6.242864 7.012814 7.067958 33 H 3.045917 3.541852 3.909866 3.885645 3.429393 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021928 4.066188 36 H 7.287321 8.326282 9.605117 10.008580 9.167335 37 H 8.326620 9.165929 10.529944 11.148011 10.475241 38 H 10.060330 10.675465 12.061582 12.863419 12.365186 39 H 8.191128 8.269004 9.570590 10.685178 10.631318 40 H 5.930218 6.197176 7.547905 8.539846 8.353063 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991181 4.918369 4.970060 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693907 4.799847 5.516132 5.289568 47 H 4.007517 4.730842 5.656446 5.989886 5.435207 48 H 2.667807 3.178175 3.938526 4.280685 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374539 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969837 4.927917 0.000000 35 H 2.796882 7.125156 4.719165 3.514308 0.000000 36 H 7.806050 8.863881 8.517262 5.284334 5.202042 37 H 9.093742 8.522311 9.255473 5.683282 6.805684 38 H 11.009841 9.281946 10.905783 7.064999 8.938925 39 H 9.467036 7.469993 9.522409 5.036761 8.088367 40 H 7.143060 6.522894 7.582625 2.782096 5.628247 41 H 3.371854 5.124211 4.131601 3.185921 4.516425 42 H 3.388285 7.770966 4.647661 6.937098 6.028658 43 H 2.134573 7.861046 3.941256 6.556686 4.534349 44 H 2.800194 5.165191 2.693357 3.631607 2.579424 45 H 4.099314 4.605136 3.798213 2.526675 3.094749 46 H 4.288233 7.320805 6.178266 2.622834 3.062951 47 H 4.441881 8.546470 6.759163 3.892469 2.514694 48 H 3.111373 7.776521 5.647432 3.724587 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304476 0.000000 38 H 4.709017 2.464095 0.000000 39 H 6.294617 4.960210 4.302440 0.000000 40 H 4.753940 4.298274 4.959765 2.479107 0.000000 41 H 8.256802 8.866060 10.171235 7.448363 5.535004 42 H 11.070794 12.231093 13.937441 11.670292 9.564899 43 H 9.656349 11.097764 13.092250 11.580595 9.260356 44 H 5.955219 7.009417 8.973287 8.261367 6.070355 45 H 4.829207 5.475351 7.278115 6.601149 4.538533 46 H 5.804307 6.860682 8.437843 6.352998 4.008965 47 H 5.388537 6.968582 8.867195 7.527330 5.132955 48 H 6.710726 8.105305 9.917949 8.070467 5.680422 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485552 5.967394 4.507338 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522393 6.479083 6.126366 4.755358 4.377983 47 H 4.895798 6.910306 6.019846 4.914844 4.848756 48 H 3.518339 5.183176 4.621493 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866537512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000095 0.000016 -0.000008 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3077 1621. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2773 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000114 -0.000002933 -0.000001252 2 9 -0.000001004 -0.000001283 -0.000000274 3 9 0.000000983 0.000002836 0.000000871 4 8 0.000000453 0.000000810 0.000000233 5 7 -0.000001991 0.000000583 0.000000737 6 7 -0.000002061 0.000001425 0.000001048 7 7 -0.000002822 0.000002044 0.000001713 8 7 0.000000616 -0.000000839 -0.000000412 9 7 0.000001250 0.000001332 0.000000127 10 6 -0.000002526 0.000002341 0.000001587 11 6 -0.000002609 0.000001189 0.000001379 12 6 -0.000001304 -0.000000384 0.000000208 13 6 -0.000000237 0.000000026 0.000000072 14 6 0.000000711 -0.000000958 -0.000000548 15 6 0.000001762 -0.000000885 -0.000000801 16 6 0.000000279 -0.000001638 -0.000000749 17 6 0.000000179 -0.000002620 -0.000001141 18 6 0.000000475 -0.000001488 -0.000000732 19 6 0.000001212 0.000000708 0.000000078 20 6 0.000000611 -0.000000876 -0.000000439 21 6 0.000000252 -0.000001469 -0.000000722 22 6 0.000000407 -0.000000787 -0.000000544 23 6 0.000000944 0.000000252 -0.000000171 24 6 0.000001267 0.000000754 -0.000000095 25 6 0.000001220 0.000000200 -0.000000198 26 6 0.000000031 0.000000350 0.000000149 27 6 0.000000533 0.000001388 0.000000442 28 6 0.000000481 0.000001762 0.000000643 29 6 0.000000086 0.000001173 0.000000403 30 6 -0.000000433 0.000000061 0.000000126 31 6 -0.000000534 -0.000000274 0.000000038 32 1 -0.000002770 0.000002899 0.000001924 33 1 -0.000002544 0.000000799 0.000000967 34 1 0.000000470 0.000000585 0.000000045 35 1 0.000000112 -0.000001692 -0.000000741 36 1 0.000000081 -0.000003217 -0.000001310 37 1 -0.000000252 -0.000002169 -0.000000832 38 1 0.000000084 -0.000001217 -0.000000508 39 1 0.000001828 0.000001563 0.000000154 40 1 0.000001497 0.000000564 -0.000000196 41 1 0.000000826 0.000001993 0.000000584 42 1 0.000000103 0.000001442 0.000000574 43 1 -0.000000828 -0.000000480 0.000000036 44 1 -0.000001881 -0.000000855 0.000000081 45 1 -0.000001462 -0.000000556 0.000000219 46 1 0.000002233 -0.000000190 -0.000000693 47 1 0.000002236 -0.000001636 -0.000001275 48 1 0.000001923 -0.000000633 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003217 RMS 0.000001228 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 0.000000036 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.82D-11 DEPred=-4.26D-11 R=-4.27D-01 Trust test=-4.27D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.15108941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Quartic linear search produced a step of -0.72468. 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 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 0.00000 -0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 -0.00000 0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 0.00000 0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 0.00000 2.11178 A5 2.25535 0.00000 -0.00000 0.00000 -0.00000 2.25535 A6 1.79088 0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 -0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 -0.00000 0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 0.00000 0.00000 1.91243 A22 1.93156 0.00000 -0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 -0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 -0.00000 0.00000 -0.00000 1.90977 A32 1.88995 0.00000 -0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 0.00000 -0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 -0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 -0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 0.00000 -0.00000 2.11061 A49 2.09080 -0.00000 -0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 -0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 -0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 -0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 0.00000 2.10268 A56 2.09415 -0.00000 -0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09123 0.00000 -0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 0.00000 -0.00000 0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 -0.00000 0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 -0.00000 0.00000 2.10284 A63 2.10475 -0.00000 -0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 -0.00000 -0.00000 0.00000 -0.00000 2.08374 A65 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 -0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 -0.00000 -0.00000 0.00000 -0.00000 2.08791 A70 2.09496 0.00000 -0.00000 0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 -0.00000 0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 -0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 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3.08486 D10 -0.00736 0.00000 0.00000 -0.00000 0.00000 -0.00736 D11 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D12 -3.07935 -0.00000 -0.00000 -0.00000 -0.00000 -3.07936 D13 0.07108 -0.00000 -0.00000 -0.00000 -0.00001 0.07107 D14 -1.57113 0.00000 0.00001 -0.00000 0.00001 -1.57112 D15 2.57388 0.00000 0.00002 -0.00000 0.00001 2.57389 D16 0.52131 0.00000 0.00002 -0.00000 0.00001 0.52132 D17 1.49399 0.00000 0.00002 -0.00000 0.00002 1.49401 D18 -0.64418 0.00000 0.00002 -0.00000 0.00002 -0.64416 D19 -2.69675 0.00000 0.00002 -0.00000 0.00002 -2.69673 D20 -0.00317 -0.00000 0.00000 -0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 -0.00000 0.00000 3.13163 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13572 -0.00000 -0.00000 0.00000 0.00000 -3.13572 D24 0.00498 -0.00000 -0.00000 0.00000 -0.00000 0.00498 D25 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D26 -0.00672 -0.00000 -0.00000 0.00000 -0.00000 -0.00672 D27 -3.12763 -0.00000 -0.00000 0.00001 0.00000 -3.12762 D28 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0.00420 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 -0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 -0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000034 0.000004 NO Predicted change in Energy=-2.271822D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962987 7.948243 6.665620 2 9 0 -2.010519 10.803506 2.889481 3 9 0 2.351578 9.527652 -0.056474 4 8 0 1.107000 8.410712 4.443495 5 7 0 1.133772 11.171674 5.057075 6 7 0 2.183370 10.902661 5.859216 7 7 0 2.699765 12.557999 4.411465 8 7 0 -0.483234 7.355967 6.490839 9 7 0 3.712857 4.223834 12.038479 10 6 0 3.095169 11.758114 5.437184 11 6 0 1.460180 12.154677 4.198931 12 6 0 -0.086806 10.393285 5.138235 13 6 0 -0.044896 9.172968 4.183261 14 6 0 -1.330337 8.308391 4.366551 15 6 0 -1.303959 7.079818 3.447375 16 6 0 -1.463460 7.861260 5.799177 17 6 0 -2.194636 7.256352 8.036287 18 6 0 -0.876049 7.013161 7.769876 19 6 0 2.938091 4.697255 11.319834 20 6 0 0.107402 6.424091 8.696798 21 6 0 -0.143049 6.371301 10.074289 22 6 0 0.779564 5.802856 10.938214 23 6 0 1.975708 5.284921 10.427245 24 6 0 2.242337 5.339677 9.054895 25 6 0 1.310072 5.907213 8.199056 26 6 0 0.061692 9.664240 2.744583 27 6 0 1.175934 9.352365 1.966550 28 6 0 1.266817 9.841267 0.672426 29 6 0 0.287971 10.639872 0.103572 30 6 0 -0.828554 10.957020 0.870756 31 6 0 -0.919286 10.467364 2.162881 32 1 0 4.076038 11.811271 5.887841 33 1 0 0.771406 12.538916 3.458915 34 1 0 0.972242 7.973954 5.304230 35 1 0 -2.195430 8.928866 4.119163 36 1 0 -2.751122 7.052042 8.938915 37 1 0 -1.057144 6.791682 10.479494 38 1 0 0.584311 5.765130 12.003827 39 1 0 3.171260 4.936948 8.667243 40 1 0 1.505680 5.947071 7.133792 41 1 0 1.965936 8.735287 2.374546 42 1 0 0.401515 11.001151 -0.911371 43 1 0 -1.627571 11.577929 0.483184 44 1 0 -0.935355 11.038196 4.904226 45 1 0 -0.170911 10.053431 6.171993 46 1 0 -0.416230 6.479060 3.655948 47 1 0 -2.192003 6.465920 3.611642 48 1 0 -1.283492 7.386439 2.399200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828971 0.000000 3 F 8.713534 5.416118 0.000000 4 O 4.660098 4.226032 4.800650 0.000000 5 N 5.455397 3.836740 5.507653 2.828446 0.000000 6 N 5.988645 5.139831 6.075716 3.061479 1.348130 7 N 7.641848 5.251805 5.409872 4.442738 2.188846 8 N 2.555487 5.214203 7.457860 2.798740 4.385203 9 N 9.343753 12.639354 13.276725 9.055618 10.181560 10 C 7.261228 5.785336 5.975631 4.018126 2.082180 11 C 6.583544 3.947920 5.079795 3.768530 1.345083 12 C 4.072291 2.987616 5.803450 2.416284 1.449926 13 C 4.022104 2.862900 4.883056 1.405567 2.479442 14 C 2.842705 2.978252 5.882707 2.440696 3.840188 15 C 3.723391 3.830970 5.624215 2.928524 5.027619 16 C 1.734033 4.174017 7.184707 2.957539 4.272607 17 C 1.716917 6.253465 9.556131 5.014130 5.940013 18 C 2.539502 6.282675 8.831308 4.117092 5.356482 19 C 8.188610 11.525879 12.373241 8.026624 9.186719 20 C 3.984471 7.575606 9.554485 4.799630 6.069643 21 C 4.696575 8.646002 10.900370 6.117815 7.060190 22 C 6.071608 9.877913 11.714456 7.006390 7.971039 23 C 6.755280 10.156903 11.315936 6.806651 8.012580 24 C 6.293540 9.271060 10.028365 5.655551 7.157072 25 C 4.977576 7.949315 9.074474 4.518073 6.133325 26 C 5.240980 2.369173 3.620518 2.355908 2.961306 27 C 6.417436 3.620924 2.346378 2.650795 3.586504 28 C 7.575827 4.072120 1.344007 4.036457 4.583976 29 C 7.802185 3.615401 2.349706 4.947211 5.053255 30 C 6.869425 2.344324 3.607781 4.795259 4.628398 31 C 5.549535 1.353413 4.062899 3.679245 3.617659 32 H 8.066957 6.859441 6.597239 4.739739 3.123490 33 H 6.730745 3.327913 4.891074 4.257239 2.134192 34 H 4.164141 4.768043 5.749233 0.974567 3.211322 35 H 2.834645 2.249575 6.202400 3.358529 4.122312 36 H 2.452739 7.156649 10.634058 6.077819 6.865307 37 H 4.417636 8.637822 11.406644 6.613476 7.306646 38 H 6.770949 10.732646 12.756593 8.026889 8.819864 39 H 7.120630 9.728816 9.891899 5.845362 7.487088 40 H 4.918624 7.345938 8.076882 3.669629 5.634496 41 H 6.582327 4.511638 2.585811 2.263552 3.718123 42 H 8.834644 4.505935 2.589361 5.990214 6.015615 43 H 7.292494 2.556686 4.508712 5.761353 5.358221 44 H 4.094095 2.295703 6.139560 3.359636 2.079053 45 H 3.531455 3.836880 6.740414 2.705418 2.048342 46 H 4.207445 4.672265 5.544073 2.582970 5.136758 47 H 3.481161 4.401035 6.593436 3.918880 5.940891 48 H 4.619380 3.527789 4.881481 3.307979 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482049 6.443324 0.000000 9 N 9.226557 11.342663 7.628482 0.000000 10 C 1.319579 1.359508 5.770100 10.036135 0.000000 11 C 2.201611 1.320761 5.661918 11.376789 2.088952 12 C 2.435770 3.602660 3.348431 10.005644 3.475211 13 C 3.281133 4.363906 2.969604 10.015941 4.256209 14 C 4.615671 5.856869 2.477356 10.048675 5.712438 15 C 5.708991 6.853448 3.164257 10.350466 6.722955 16 C 4.749010 6.427873 1.301753 8.885607 6.008129 17 C 6.099356 8.074773 2.308079 7.753203 7.416417 18 C 5.304610 7.403419 1.381216 6.859983 6.612610 19 C 8.300302 10.467744 6.487943 1.157946 9.191625 20 C 5.693778 7.918918 2.466475 5.385839 6.928466 21 C 6.611527 8.855755 3.731810 4.830907 7.810669 22 C 7.333137 9.587366 4.877084 3.508290 8.431397 23 C 7.243550 9.466337 5.082413 2.596086 8.249614 24 C 6.415812 8.595049 4.250711 3.508462 7.416973 25 C 5.584980 7.778821 2.869293 4.832008 6.711747 26 C 3.966881 4.255792 4.433904 11.371258 4.564690 27 C 4.309431 4.309961 5.216093 11.583676 4.638577 28 C 5.373027 4.838841 6.564550 12.912235 5.451614 29 C 6.065397 5.296593 7.223294 13.976315 6.130110 30 C 5.827467 5.248694 6.683724 13.808629 6.073683 31 C 4.845498 4.745989 5.348098 12.568446 5.338815 32 H 2.099663 2.152073 6.403147 9.774018 1.080750 33 H 3.229925 2.150880 6.134300 12.304537 3.150092 34 H 3.217478 4.979441 1.976957 8.180738 4.341010 35 H 5.108575 6.100736 3.321216 10.943525 6.142659 36 H 6.975745 8.973602 3.350934 7.706430 8.281808 37 H 6.981980 9.175280 4.069049 5.637125 8.205610 38 H 8.167464 10.404912 5.836390 3.487778 9.238023 39 H 6.667134 8.741532 4.893231 3.488135 7.547674 40 H 5.161558 7.248536 2.520745 5.647754 6.258848 41 H 4.109466 4.393252 4.984458 10.807244 4.448865 42 H 7.001825 6.003191 8.298365 14.986514 6.937789 43 H 6.624271 5.926024 7.431445 14.701282 6.846813 44 H 3.264478 3.970732 4.034918 10.905914 4.128855 45 H 2.522233 4.196797 2.734140 9.136931 3.756750 46 H 5.583955 6.872680 2.968175 9.612607 6.585676 47 H 6.624210 7.853824 3.464370 10.531187 7.700268 48 H 6.029483 6.830855 4.169275 11.308459 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340073 1.550131 0.000000 14 C 4.754892 2.547282 1.559951 0.000000 15 C 5.827478 3.914018 2.551087 1.534592 0.000000 16 C 5.435245 2.956885 2.518747 1.506673 2.483358 17 C 7.216410 4.762563 4.810469 3.914175 4.677883 18 C 6.681677 4.355879 4.268418 3.669689 4.344142 19 C 10.416555 8.933471 8.936492 8.922327 9.254577 20 C 7.409482 5.334378 5.286921 4.936468 5.475250 21 C 8.398667 6.367428 6.524046 6.143309 6.765035 22 C 9.285838 7.447307 7.593864 7.342761 7.879363 23 C 9.287153 7.636948 7.628046 7.536797 7.918109 24 C 8.404545 6.804711 6.607448 6.599836 6.859197 25 C 7.419861 5.607560 5.350486 5.236937 5.548570 26 C 3.205179 2.506617 1.523976 2.531176 3.006353 27 C 3.594061 3.568979 2.537009 3.623710 3.675211 28 C 4.222024 4.698986 3.806990 4.768802 4.683463 29 C 4.521136 5.054612 4.348158 5.121301 5.137047 30 C 4.213008 4.367993 3.843131 4.414477 4.679495 31 C 3.557300 3.090508 2.553811 3.112280 3.643263 32 H 3.132580 4.461150 5.181538 6.619167 7.568810 33 H 1.081515 2.856637 3.538450 4.810246 5.840293 34 H 4.351805 2.646185 1.931003 2.508577 3.070583 35 H 4.876034 2.762124 2.165292 1.092967 2.159861 36 H 8.138759 5.719060 5.868409 4.950106 5.679090 37 H 8.633893 6.514764 6.807182 6.304214 7.042346 38 H 10.124716 8.307019 8.553977 8.274179 8.860409 39 H 8.659631 7.269147 6.956552 7.080039 7.201840 40 H 6.866575 5.127092 4.638570 4.612640 4.771463 41 H 3.908502 3.821083 2.739791 3.875014 3.818868 42 H 5.344771 6.099647 5.431097 6.173065 6.106076 43 H 4.865554 5.044486 4.688205 5.085151 5.396680 44 H 2.735426 1.091195 2.189014 2.810150 4.234034 45 H 3.311898 1.091434 2.178566 2.765692 4.189238 46 H 6.002363 4.198434 2.770034 2.164948 1.092005 47 H 6.785669 4.710259 3.502132 2.169576 1.092006 48 H 5.788166 4.239752 2.812238 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430061 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608747 5.702042 0.000000 20 C 3.595730 2.535411 1.474233 4.227893 0.000000 21 C 4.715936 3.024198 2.501918 3.721187 1.401069 22 C 5.973097 4.402237 3.774156 2.455041 2.421090 23 C 6.315411 5.195670 4.263911 1.438140 2.789753 24 C 5.539947 4.939427 3.765124 2.454939 2.421185 25 C 4.155743 3.758942 2.487256 3.722055 1.400474 26 C 3.861006 6.236271 5.758572 10.318892 6.777132 27 C 4.886596 7.252291 6.584915 10.595242 7.417060 28 C 6.136645 8.537558 7.934977 11.942416 8.798402 29 C 6.574809 8.974382 8.560386 12.966972 9.573346 30 C 5.854585 8.179607 7.946958 12.749725 9.092326 31 C 4.506722 6.814251 6.585725 11.490139 7.752046 32 H 6.804152 8.042665 7.147523 9.022787 7.256860 33 H 5.687874 7.593104 7.199477 11.312834 8.078824 34 H 2.488035 4.243608 3.227804 7.126627 3.828778 35 H 2.120851 4.259245 4.328787 9.803531 5.703655 36 H 3.488676 1.079887 2.209991 6.601586 2.936682 37 H 4.818139 2.734788 2.724679 4.588539 2.160855 38 H 6.861838 5.068299 4.649363 2.673665 3.405600 39 H 6.185308 5.879674 4.636446 2.673585 3.405832 40 H 3.776389 4.027537 2.685849 4.597476 2.150748 41 H 4.924710 7.180036 6.336575 9.862502 6.983312 42 H 7.639928 10.041121 9.638480 13.991987 10.646732 43 H 6.488477 8.720490 8.631209 13.624313 9.850666 44 H 3.342567 5.069314 4.941293 9.816880 6.063078 45 H 2.572020 3.923609 3.506237 8.053247 4.429922 46 H 2.756918 4.791063 4.173859 8.553446 5.068272 47 H 2.695007 4.494695 4.395694 9.426678 5.581024 48 H 3.437686 5.711730 5.399028 10.228938 6.520770 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038032 9.086320 9.047939 7.954690 6.739806 27 C 8.738529 9.656442 9.421629 8.214835 7.122583 28 C 10.120445 11.042308 10.789778 9.564609 8.492868 29 C 10.854570 11.875515 11.751689 10.584791 9.432901 30 C 10.305521 11.423885 11.461373 10.390623 9.153046 31 C 8.942631 10.082171 10.175383 9.153627 7.886724 32 H 8.057314 8.513169 8.222580 7.434663 6.917382 33 H 9.090592 10.065509 10.130568 9.236216 8.169369 34 H 5.154206 6.040908 5.872234 4.756054 3.572894 35 H 6.798304 8.069819 8.394559 7.545695 6.169640 36 H 2.924812 4.245398 5.261251 5.280178 4.283844 37 H 1.084657 2.135812 3.386923 3.876129 3.403880 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.326000 9.129240 8.760769 7.498908 6.507924 42 H 11.933850 12.945186 12.795217 11.608935 10.477288 43 H 11.013722 12.184145 12.307311 11.285663 10.016059 44 H 7.009794 8.170602 8.489888 7.732975 6.498064 45 H 5.365331 6.456598 6.741946 6.029459 4.847001 46 H 6.425056 7.410706 7.279959 6.124933 4.893563 47 H 6.780338 7.934011 8.075706 7.110612 5.798367 48 H 7.825478 8.926292 8.915619 7.805061 6.523267 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532160 5.461991 6.242852 7.012803 7.067950 33 H 3.045936 3.541879 3.909893 3.885666 3.429407 34 H 3.199681 3.616851 5.002723 5.884062 5.638904 35 H 2.743145 4.022336 4.969871 5.021932 4.066191 36 H 7.287335 8.326291 9.605126 10.008591 9.167350 37 H 8.326598 9.165912 10.529926 11.147990 10.475216 38 H 10.060308 10.675449 12.061566 12.863398 12.365160 39 H 8.191130 8.269009 9.570598 10.685184 10.631321 40 H 5.930228 6.197189 7.547918 8.539859 8.353075 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918366 4.970057 4.035700 45 H 3.457269 4.471156 5.688348 6.113937 5.417756 46 H 3.347292 3.693904 4.799842 5.516125 5.289559 47 H 4.007516 4.730845 5.656447 5.989884 5.435203 48 H 2.667806 3.178180 3.938528 4.280682 3.910519 31 32 33 34 35 31 C 0.000000 32 H 6.374533 0.000000 33 H 2.971442 4.165303 0.000000 34 H 4.434303 4.969824 4.927920 0.000000 35 H 2.796883 7.125152 4.719163 3.514311 0.000000 36 H 7.806066 8.863939 8.517299 5.284344 5.202045 37 H 9.093717 8.522271 9.255421 5.683268 6.805664 38 H 11.009815 9.281878 10.905719 7.064984 8.938910 39 H 9.467037 7.469941 9.522389 5.036759 8.088374 40 H 7.143071 6.522880 7.582631 2.782105 5.628260 41 H 3.371854 5.124202 4.131628 3.185922 4.516428 42 H 3.388285 7.770952 4.647681 6.937099 6.028662 43 H 2.134573 7.861038 3.941263 6.556686 4.534351 44 H 2.800192 5.165191 2.693346 3.631598 2.579416 45 H 4.099314 4.605141 3.798208 2.526665 3.094743 46 H 4.288226 7.320812 6.178280 2.622860 3.062951 47 H 4.441877 8.546473 6.759171 3.892489 2.514695 48 H 3.111365 7.776524 5.647444 3.724608 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304503 0.000000 38 H 4.709028 2.464097 0.000000 39 H 6.294603 4.960210 4.302439 0.000000 40 H 4.753924 4.298274 4.959765 2.479108 0.000000 41 H 8.256808 8.866047 10.171223 7.448370 5.535016 42 H 11.070805 12.231072 13.937420 11.670300 9.564913 43 H 9.656365 11.097736 13.092221 11.580596 9.260367 44 H 5.955263 7.009375 8.973236 8.261344 6.070352 45 H 4.829253 5.475307 7.278062 6.601120 4.538525 46 H 5.804288 6.860706 8.437883 6.353052 4.009009 47 H 5.388505 6.968603 8.867232 7.527380 5.132993 48 H 6.710710 8.105314 9.917973 8.070513 5.680460 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485549 5.967391 4.507336 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522394 6.479075 6.126356 4.755355 4.377989 47 H 4.895804 6.910304 6.019839 4.914840 4.848757 48 H 3.518349 5.183173 4.621482 4.442036 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358658 0.0722458 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866028739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= 0.000055 -0.000005 -0.000002 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. B after Tr= 0.000081 -0.000014 0.000005 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2932 2774. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000093 -0.000002816 -0.000001171 2 9 -0.000001005 -0.000001310 -0.000000272 3 9 0.000001010 0.000002818 0.000000872 4 8 0.000000408 0.000000913 0.000000285 5 7 -0.000001999 0.000000657 0.000000828 6 7 -0.000002078 0.000001537 0.000001204 7 7 -0.000002819 0.000002139 0.000001590 8 7 0.000000591 -0.000001096 -0.000000573 9 7 0.000001299 0.000001263 0.000000163 10 6 -0.000002593 0.000002136 0.000001630 11 6 -0.000002472 0.000001177 0.000001167 12 6 -0.000001442 -0.000000298 0.000000237 13 6 -0.000000040 0.000000036 -0.000000021 14 6 0.000000510 -0.000001124 -0.000000586 15 6 0.000001932 -0.000000874 -0.000000858 16 6 0.000000359 -0.000001422 -0.000000737 17 6 0.000000204 -0.000002543 -0.000001101 18 6 0.000000463 -0.000001469 -0.000000711 19 6 0.000001145 0.000000788 0.000000021 20 6 0.000000631 -0.000000887 -0.000000513 21 6 0.000000190 -0.000001462 -0.000000647 22 6 0.000000382 -0.000000837 -0.000000441 23 6 0.000000954 0.000000251 -0.000000163 24 6 0.000001396 0.000000727 -0.000000083 25 6 0.000001205 0.000000264 -0.000000250 26 6 -0.000000051 0.000000367 0.000000172 27 6 0.000000425 0.000001465 0.000000488 28 6 0.000000546 0.000001774 0.000000602 29 6 0.000000017 0.000001138 0.000000458 30 6 -0.000000480 0.000000086 0.000000135 31 6 -0.000000390 -0.000000329 0.000000057 32 1 -0.000002778 0.000002906 0.000001928 33 1 -0.000002570 0.000000767 0.000001006 34 1 0.000000468 0.000000508 0.000000032 35 1 0.000000066 -0.000001794 -0.000000762 36 1 0.000000052 -0.000003207 -0.000001329 37 1 -0.000000258 -0.000002213 -0.000000838 38 1 0.000000065 -0.000001236 -0.000000526 39 1 0.000001832 0.000001578 0.000000143 40 1 0.000001517 0.000000582 -0.000000170 41 1 0.000000845 0.000001980 0.000000568 42 1 0.000000101 0.000001446 0.000000548 43 1 -0.000000817 -0.000000486 0.000000015 44 1 -0.000001815 -0.000000878 0.000000178 45 1 -0.000001440 -0.000000581 0.000000153 46 1 0.000002199 -0.000000198 -0.000000697 47 1 0.000002241 -0.000001623 -0.000001268 48 1 0.000001901 -0.000000620 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003207 RMS 0.000001227 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 0.000000030 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.23D-11 DEPred=-2.27D-12 R= 5.40D+00 Trust test= 5.40D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.35900263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91243 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.175859D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962962 7.948325 6.665651 2 9 0 -2.010528 10.803490 2.889464 3 9 0 2.351584 9.527645 -0.056470 4 8 0 1.107006 8.410738 4.443508 5 7 0 1.133755 11.171698 5.057068 6 7 0 2.183342 10.902707 5.859231 7 7 0 2.699755 12.558011 4.411446 8 7 0 -0.483232 7.355961 6.490841 9 7 0 3.712838 4.223754 12.038454 10 6 0 3.095146 11.758151 5.437191 11 6 0 1.460174 12.154681 4.198905 12 6 0 -0.086819 10.393304 5.138227 13 6 0 -0.044895 9.172980 4.183263 14 6 0 -1.330328 8.308390 4.366556 15 6 0 -1.303930 7.079806 3.447395 16 6 0 -1.463452 7.861278 5.799187 17 6 0 -2.194614 7.256425 8.036316 18 6 0 -0.876040 7.013184 7.769888 19 6 0 2.938077 4.697193 11.319816 20 6 0 0.107405 6.424092 8.696803 21 6 0 -0.143053 6.371271 10.074291 22 6 0 0.779554 5.802806 10.938209 23 6 0 1.975700 5.284880 10.427235 24 6 0 2.242337 5.339666 9.054888 25 6 0 1.310077 5.907222 8.199056 26 6 0 0.061692 9.664240 2.744581 27 6 0 1.175938 9.352366 1.966553 28 6 0 1.266819 9.841258 0.672425 29 6 0 0.287969 10.639850 0.103561 30 6 0 -0.828561 10.956996 0.870740 31 6 0 -0.919292 10.467350 2.162870 32 1 0 4.076008 11.811320 5.887860 33 1 0 0.771409 12.538900 3.458870 34 1 0 0.972243 7.973969 5.304236 35 1 0 -2.195428 8.928852 4.119155 36 1 0 -2.751095 7.052149 8.938954 37 1 0 -1.057151 6.791641 10.479501 38 1 0 0.584293 5.765056 12.003820 39 1 0 3.171260 4.936944 8.667232 40 1 0 1.505691 5.947103 7.133795 41 1 0 1.965944 8.735299 2.374556 42 1 0 0.401511 11.001121 -0.911384 43 1 0 -1.627582 11.577894 0.483161 44 1 0 -0.935371 11.038208 4.904209 45 1 0 -0.170927 10.053457 6.171986 46 1 0 -0.416196 6.479061 3.655982 47 1 0 -2.191969 6.465901 3.611663 48 1 0 -1.283460 7.386415 2.399217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828942 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660085 4.226031 4.800652 0.000000 5 N 5.455343 3.836743 5.507658 2.828440 0.000000 6 N 5.988584 5.139835 6.075740 3.061483 1.348130 7 N 7.641794 5.251813 5.409862 4.442718 2.188846 8 N 2.555487 5.214212 7.457860 2.798747 4.385225 9 N 9.343754 12.639377 13.276726 9.055628 10.181618 10 C 7.261168 5.785343 5.975646 4.018119 2.082180 11 C 6.583495 3.947927 5.079778 3.768510 1.345083 12 C 4.072241 2.987614 5.803452 2.416283 1.449926 13 C 4.022082 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978253 5.882705 2.440696 3.840188 15 C 3.723424 3.830977 5.624213 2.928521 5.027617 16 C 1.734033 4.174013 7.184706 2.957537 4.272599 17 C 1.716917 6.253450 9.556126 5.014121 5.939977 18 C 2.539502 6.282676 8.831306 4.117091 5.356483 19 C 8.188612 11.525900 12.373242 8.026633 9.186773 20 C 3.984472 7.575615 9.554484 4.799633 6.069664 21 C 4.696574 8.646026 10.900378 6.117826 7.060231 22 C 6.071608 9.877939 11.714464 7.006402 7.971090 23 C 6.755282 10.156921 11.315936 6.806659 8.012627 24 C 6.293543 9.271067 10.028357 5.655553 7.157103 25 C 4.977579 7.949316 9.074465 4.518072 6.133342 26 C 5.240963 2.369173 3.620518 2.355908 2.961309 27 C 6.417426 3.620924 2.346378 2.650797 3.586507 28 C 7.575818 4.072120 1.344007 4.036458 4.583980 29 C 7.802172 3.615401 2.349706 4.947212 5.053261 30 C 6.869408 2.344325 3.607781 4.795260 4.628404 31 C 5.549515 1.353413 4.062899 3.679245 3.617663 32 H 8.066895 6.859448 6.597262 4.739735 3.123489 33 H 6.730703 3.327919 4.891035 4.257213 2.134192 34 H 4.164126 4.768043 5.749232 0.974567 3.211332 35 H 2.834641 2.249576 6.202396 3.358529 4.122317 36 H 2.452738 7.156628 10.634052 6.077807 6.865259 37 H 4.417633 8.637853 11.406659 6.613491 7.306692 38 H 6.770948 10.732679 12.756606 8.026904 8.819924 39 H 7.120634 9.728817 9.891884 5.845360 7.487113 40 H 4.918629 7.345926 8.076863 3.669617 5.634494 41 H 6.582320 4.511638 2.585811 2.263554 3.718125 42 H 8.834632 4.505934 2.589362 5.990215 6.015622 43 H 7.292475 2.556686 4.508712 5.761354 5.358227 44 H 4.094043 2.295703 6.139561 3.359636 2.079055 45 H 3.531394 3.836878 6.740416 2.705416 2.048341 46 H 4.207477 4.672272 5.544075 2.582967 5.136754 47 H 3.481214 4.401042 6.593433 3.918877 5.940889 48 H 4.619408 3.527799 4.881476 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482071 6.443339 0.000000 9 N 9.226623 11.342726 7.628482 0.000000 10 C 1.319579 1.359508 5.770116 10.036202 0.000000 11 C 2.201611 1.320761 5.661935 11.376846 2.088952 12 C 2.435769 3.602661 3.348456 10.005692 3.475211 13 C 3.281138 4.363898 2.969615 10.015959 4.256208 14 C 4.615673 5.856864 2.477354 10.048672 5.712436 15 C 5.708992 6.853438 3.164233 10.350425 6.722950 16 C 4.749000 6.427862 1.301753 8.885607 6.008117 17 C 6.099309 8.074735 2.308079 7.753206 7.416370 18 C 5.304604 7.403415 1.381216 6.859984 6.612602 19 C 8.300363 10.467799 6.487943 1.157947 9.191685 20 C 5.693797 7.918934 2.466475 5.385840 6.928481 21 C 6.611563 8.855796 3.731816 4.830907 7.810705 22 C 7.333187 9.587418 4.877089 3.508290 8.431447 23 C 7.243601 9.466383 5.082413 2.596086 8.249663 24 C 6.415850 8.595073 4.250707 3.508462 7.417005 25 C 5.585002 7.778829 2.869286 4.832008 6.711761 26 C 3.966894 4.255788 4.433910 11.371272 4.564697 27 C 4.309450 4.309951 5.216096 11.583683 4.638586 28 C 5.373048 4.838836 6.564553 12.912242 5.451628 29 C 6.065415 5.296596 7.223297 13.976326 6.130126 30 C 5.827482 5.248701 6.683729 13.808645 6.073697 31 C 4.845508 4.745993 5.348105 12.568464 5.338825 32 H 2.099663 2.152073 6.403162 9.774091 1.080750 33 H 3.229925 2.150881 6.134316 12.304590 3.150092 34 H 3.217497 4.979439 1.976960 8.180750 4.341017 35 H 5.108580 6.100741 3.321219 10.943530 6.142664 36 H 6.975684 8.973551 3.350934 7.706435 8.281747 37 H 6.982016 9.175328 4.069060 5.637124 8.205649 38 H 8.167521 10.404978 5.836397 3.487778 9.238084 39 H 6.667172 8.741549 4.893223 3.488135 7.547703 40 H 5.161563 7.248522 2.520731 5.647753 6.258842 41 H 4.109486 4.393236 4.984460 10.807248 4.448872 42 H 7.001845 6.003195 8.298368 14.986524 6.937807 43 H 6.624284 5.926035 7.431451 14.701301 6.846828 44 H 3.264475 3.970738 4.034944 10.905966 4.128856 45 H 2.522227 4.196798 2.734170 9.136986 3.756746 46 H 5.583955 6.872664 2.968143 9.612553 6.585668 47 H 6.624210 7.853816 3.464340 10.531134 7.700263 48 H 6.029487 6.830846 4.169254 11.308418 6.893007 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550131 0.000000 14 C 4.754888 2.547284 1.559952 0.000000 15 C 5.827468 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956880 2.518744 1.506673 2.483358 17 C 7.216378 4.762534 4.810456 3.914174 4.677895 18 C 6.681677 4.355884 4.268419 3.669688 4.344131 19 C 10.416607 8.933517 8.936508 8.922323 9.254538 20 C 7.409502 5.334401 5.286929 4.936466 5.475227 21 C 8.398710 6.367467 6.524065 6.143313 6.765013 22 C 9.285891 7.447353 7.593884 7.342763 7.879335 23 C 9.287197 7.636988 7.628061 7.536794 7.918074 24 C 8.404569 6.804738 6.607455 6.599827 6.859160 25 C 7.419871 5.607578 5.350488 5.236927 5.548538 26 C 3.205169 2.506618 1.523976 2.531176 3.006354 27 C 3.594044 3.568980 2.537009 3.623709 3.675210 28 C 4.222011 4.698987 3.806990 4.768801 4.683463 29 C 4.521130 5.054613 4.348157 5.121300 5.137049 30 C 4.213008 4.367994 3.843130 4.414477 4.679500 31 C 3.557299 3.090508 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181539 6.619166 7.568806 33 H 1.081515 2.856638 3.538435 4.810240 5.840280 34 H 4.351803 2.646196 1.931005 2.508569 3.070562 35 H 4.876039 2.762129 2.165294 1.092967 2.159861 36 H 8.138715 5.719022 5.868393 4.950105 5.679108 37 H 8.633945 6.514808 6.807206 6.304225 7.042333 38 H 10.124780 8.307072 8.554002 8.274185 8.860382 39 H 8.659647 7.269169 6.956553 7.080026 7.201797 40 H 6.866562 5.127093 4.638560 4.612623 4.771428 41 H 3.908481 3.821085 2.739792 3.875013 3.818863 42 H 5.344766 6.099648 5.431096 6.173064 6.106079 43 H 4.865559 5.044486 4.688204 5.085151 5.396686 44 H 2.735435 1.091195 2.189015 2.810154 4.234039 45 H 3.311901 1.091434 2.178565 2.765691 4.189235 46 H 6.002349 4.198433 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758949 2.487257 3.722055 1.400473 26 C 3.861004 6.236261 5.758572 10.318905 6.777138 27 C 4.886594 7.252283 6.584914 10.595249 7.417062 28 C 6.136643 8.537551 7.934976 11.942422 8.798404 29 C 6.574807 8.974373 8.560385 12.966982 9.573349 30 C 5.854582 8.179596 7.946958 12.749740 9.092332 31 C 4.506719 6.814239 6.585726 11.490155 7.752052 32 H 6.804139 8.042614 7.147512 9.022851 7.256873 33 H 5.687867 7.593079 7.199480 11.312882 8.078844 34 H 2.488028 4.243597 3.227801 7.126637 3.828782 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818147 2.734776 2.724680 4.588539 2.160856 38 H 6.861843 5.068294 4.649363 2.673666 3.405601 39 H 6.185303 5.879682 4.636447 2.673585 3.405832 40 H 3.776381 4.027546 2.685850 4.597475 2.150748 41 H 4.924709 7.180030 6.336573 9.862505 6.983312 42 H 7.639926 10.041113 9.638479 13.991995 10.646734 43 H 6.488474 8.720479 8.631210 13.624330 9.850673 44 H 3.342565 5.069287 4.941301 9.816929 6.063103 45 H 2.572012 3.923572 3.506242 8.053299 4.429950 46 H 2.756918 4.791074 4.173844 8.553394 5.068240 47 H 2.695009 4.494717 4.395682 9.426628 5.580996 48 H 3.437686 5.711741 5.399019 10.228899 6.520748 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038048 9.086338 9.047950 7.954692 6.739803 27 C 8.738540 9.656454 9.421635 8.214832 7.122577 28 C 10.120456 11.042320 10.789783 9.564604 8.492861 29 C 10.854584 11.875531 11.751697 10.584789 9.432895 30 C 10.305539 11.423905 11.461386 10.390624 9.153043 31 C 8.942650 10.082193 10.175397 9.153630 7.886723 32 H 8.057346 8.513218 8.222630 7.434698 6.917397 33 H 9.090637 10.065562 10.130609 9.236234 8.169375 34 H 5.154216 6.040920 5.872243 4.756057 3.572892 35 H 6.798317 8.069831 8.394564 7.545692 6.169636 36 H 2.924802 4.245392 5.261255 5.280189 4.283856 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326008 9.129248 8.760772 7.498903 6.507917 42 H 11.933865 12.945202 12.795224 11.608932 10.477281 43 H 11.013742 12.184168 12.307326 11.285666 10.016057 44 H 7.009837 8.170652 8.489931 7.733004 6.498082 45 H 5.365375 6.456649 6.741993 6.029493 4.847025 46 H 6.425023 7.410666 7.279911 6.124884 4.893521 47 H 6.780307 7.933972 8.075661 7.110567 5.798329 48 H 7.825459 8.926266 8.915584 7.805022 6.523234 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532169 5.462006 6.242872 7.012824 7.067967 33 H 3.045912 3.541843 3.909857 3.885641 3.429393 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021928 4.066188 36 H 7.287321 8.326281 9.605117 10.008580 9.167335 37 H 8.326621 9.165931 10.529945 11.148013 10.475243 38 H 10.060331 10.675466 12.061583 12.863421 12.365187 39 H 8.191125 8.269000 9.570587 10.685175 10.631315 40 H 5.930214 6.197172 7.547900 8.539842 8.353059 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970057 4.035700 45 H 3.457269 4.471157 5.688350 6.113937 5.417755 46 H 3.347296 3.693906 4.799846 5.516131 5.289566 47 H 4.007517 4.730842 5.656446 5.989885 5.435207 48 H 2.667807 3.178175 3.938526 4.280684 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969833 4.927911 0.000000 35 H 2.796882 7.125156 4.719168 3.514307 0.000000 36 H 7.806050 8.863872 8.517265 5.284332 5.202042 37 H 9.093744 8.522304 9.255478 5.683283 6.805685 38 H 11.009843 9.281937 10.905786 7.065000 8.938926 39 H 9.467034 7.469974 9.522398 5.036758 8.088366 40 H 7.143057 6.522877 7.582614 2.782092 5.628246 41 H 3.371854 5.124215 4.131590 3.185921 4.516426 42 H 3.388285 7.770977 4.647657 6.937098 6.028658 43 H 2.134574 7.861056 3.941260 6.556686 4.534349 44 H 2.800192 5.165191 2.693358 3.631608 2.579426 45 H 4.099313 4.605136 3.798214 2.526677 3.094746 46 H 4.288232 7.320804 6.178261 2.622834 3.062951 47 H 4.441881 8.546468 6.759162 3.892469 2.514694 48 H 3.111372 7.776523 5.647429 3.724587 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304473 0.000000 38 H 4.709016 2.464095 0.000000 39 H 6.294618 4.960210 4.302440 0.000000 40 H 4.753941 4.298274 4.959764 2.479107 0.000000 41 H 8.256801 8.866061 10.171235 7.448359 5.534999 42 H 11.070794 12.231095 13.937442 11.670289 9.564895 43 H 9.656349 11.097766 13.092252 11.580592 9.260352 44 H 5.955224 7.009425 8.973294 8.261367 6.070353 45 H 4.829205 5.475355 7.278120 6.601149 4.538531 46 H 5.804307 6.860681 8.437843 6.352999 4.008967 47 H 5.388537 6.968581 8.867193 7.527331 5.132958 48 H 6.710726 8.105305 9.917949 8.070468 5.680423 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485551 5.967391 4.507336 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522393 6.479082 6.126365 4.755359 4.377984 47 H 4.895799 6.910305 6.019845 4.914845 4.848755 48 H 3.518340 5.183175 4.621491 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867915384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000084 0.000014 -0.000005 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 -0.000002940 -0.000001230 2 9 -0.000001005 -0.000001292 -0.000000275 3 9 0.000000988 0.000002831 0.000000871 4 8 0.000000514 0.000000807 0.000000194 5 7 -0.000002017 0.000000865 0.000000804 6 7 -0.000001987 0.000001239 0.000001032 7 7 -0.000002941 0.000002065 0.000001792 8 7 0.000000602 -0.000000773 -0.000000453 9 7 0.000001251 0.000001309 0.000000137 10 6 -0.000002527 0.000002392 0.000001569 11 6 -0.000002572 0.000001028 0.000001190 12 6 -0.000001280 -0.000000327 0.000000234 13 6 -0.000000336 0.000000028 0.000000088 14 6 0.000000717 -0.000000942 -0.000000548 15 6 0.000001695 -0.000000885 -0.000000791 16 6 0.000000312 -0.000001710 -0.000000745 17 6 0.000000117 -0.000002586 -0.000001103 18 6 0.000000452 -0.000001494 -0.000000759 19 6 0.000001193 0.000000761 0.000000044 20 6 0.000000613 -0.000000866 -0.000000478 21 6 0.000000234 -0.000001439 -0.000000667 22 6 0.000000419 -0.000000808 -0.000000526 23 6 0.000000962 0.000000224 -0.000000156 24 6 0.000001268 0.000000769 -0.000000079 25 6 0.000001259 0.000000167 -0.000000219 26 6 0.000000036 0.000000373 0.000000119 27 6 0.000000568 0.000001377 0.000000409 28 6 0.000000424 0.000001796 0.000000630 29 6 0.000000118 0.000001154 0.000000404 30 6 -0.000000397 0.000000049 0.000000140 31 6 -0.000000573 -0.000000249 -0.000000015 32 1 -0.000002764 0.000002898 0.000001953 33 1 -0.000002521 0.000000813 0.000000998 34 1 0.000000482 0.000000556 0.000000095 35 1 0.000000130 -0.000001705 -0.000000733 36 1 0.000000065 -0.000003235 -0.000001309 37 1 -0.000000252 -0.000002184 -0.000000828 38 1 0.000000084 -0.000001217 -0.000000512 39 1 0.000001820 0.000001560 0.000000155 40 1 0.000001500 0.000000560 -0.000000203 41 1 0.000000827 0.000001988 0.000000597 42 1 0.000000102 0.000001437 0.000000589 43 1 -0.000000834 -0.000000481 0.000000047 44 1 -0.000001867 -0.000000880 0.000000111 45 1 -0.000001461 -0.000000561 0.000000218 46 1 0.000002261 -0.000000204 -0.000000691 47 1 0.000002256 -0.000001627 -0.000001282 48 1 0.000001927 -0.000000642 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003235 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000036 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= -4.55D-13 DEPred=-3.18D-11 R= 1.43D-02 Trust test= 1.43D-02 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.26605359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 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0.02611 0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.443405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962972 7.948291 6.665638 2 9 0 -2.010523 10.803497 2.889472 3 9 0 2.351583 9.527650 -0.056471 4 8 0 1.107004 8.410725 4.443502 5 7 0 1.133761 11.171687 5.057070 6 7 0 2.183357 10.902687 5.859219 7 7 0 2.699752 12.558013 4.411454 8 7 0 -0.483233 7.355961 6.490839 9 7 0 3.712845 4.223789 12.038465 10 6 0 3.095154 11.758140 5.437184 11 6 0 1.460171 12.154682 4.198917 12 6 0 -0.086812 10.393293 5.138232 13 6 0 -0.044895 9.172973 4.183262 14 6 0 -1.330331 8.308389 4.366553 15 6 0 -1.303941 7.079809 3.447386 16 6 0 -1.463456 7.861268 5.799182 17 6 0 -2.194623 7.256396 8.036304 18 6 0 -0.876044 7.013173 7.769883 19 6 0 2.938082 4.697219 11.319824 20 6 0 0.107403 6.424091 8.696801 21 6 0 -0.143049 6.371289 10.074291 22 6 0 0.779560 5.802833 10.938211 23 6 0 1.975702 5.284897 10.427239 24 6 0 2.242333 5.339663 9.054890 25 6 0 1.310072 5.907212 8.199055 26 6 0 0.061693 9.664239 2.744582 27 6 0 1.175937 9.352365 1.966552 28 6 0 1.266820 9.841263 0.672426 29 6 0 0.287972 10.639862 0.103567 30 6 0 -0.828556 10.957008 0.870749 31 6 0 -0.919288 10.467356 2.162876 32 1 0 4.076020 11.811306 5.887846 33 1 0 0.771398 12.538910 3.458893 34 1 0 0.972243 7.973959 5.304232 35 1 0 -2.195428 8.928856 4.119157 36 1 0 -2.751106 7.052107 8.938939 37 1 0 -1.057143 6.791669 10.479499 38 1 0 0.584305 5.765098 12.003824 39 1 0 3.171254 4.936934 8.667236 40 1 0 1.505681 5.947078 7.133792 41 1 0 1.965941 8.735293 2.374552 42 1 0 0.401516 11.001138 -0.911376 43 1 0 -1.627575 11.577912 0.483173 44 1 0 -0.935365 11.038199 4.904220 45 1 0 -0.170917 10.053442 6.171990 46 1 0 -0.416209 6.479059 3.655967 47 1 0 -2.191983 6.465907 3.611653 48 1 0 -1.283472 7.386423 2.399209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828953 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660091 4.226032 4.800651 0.000000 5 N 5.455364 3.836740 5.507654 2.828444 0.000000 6 N 5.988611 5.139831 6.075724 3.061481 1.348130 7 N 7.641814 5.251804 5.409868 4.442732 2.188846 8 N 2.555487 5.214208 7.457861 2.798745 4.385218 9 N 9.343753 12.639366 13.276726 9.055624 10.181593 10 C 7.261194 5.785336 5.975636 4.018126 2.082180 11 C 6.583512 3.947918 5.079787 3.768523 1.345083 12 C 4.072259 2.987616 5.803451 2.416283 1.449926 13 C 4.022090 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882706 2.440696 3.840188 15 C 3.723411 3.830976 5.624215 2.928522 5.027618 16 C 1.734033 4.174015 7.184707 2.957539 4.272604 17 C 1.716917 6.253455 9.556128 5.014125 5.939990 18 C 2.539502 6.282675 8.831307 4.117092 5.356483 19 C 8.188611 11.525890 12.373242 8.026629 9.186751 20 C 3.984471 7.575611 9.554485 4.799632 6.069656 21 C 4.696575 8.646013 10.900373 6.117820 7.060210 22 C 6.071608 9.877925 11.714459 7.006395 7.971065 23 C 6.755281 10.156913 11.315936 6.806655 8.012608 24 C 6.293542 9.271065 10.028363 5.655554 7.157094 25 C 4.977577 7.949317 9.074471 4.518075 6.133340 26 C 5.240969 2.369173 3.620518 2.355908 2.961306 27 C 6.417430 3.620924 2.346378 2.650796 3.586505 28 C 7.575821 4.072120 1.344007 4.036457 4.583976 29 C 7.802177 3.615401 2.349706 4.947211 5.053256 30 C 6.869415 2.344324 3.607781 4.795260 4.628398 31 C 5.549523 1.353413 4.062899 3.679246 3.617659 32 H 8.066924 6.859441 6.597247 4.739740 3.123490 33 H 6.730714 3.327910 4.891059 4.257229 2.134192 34 H 4.164133 4.768044 5.749232 0.974567 3.211331 35 H 2.834642 2.249577 6.202397 3.358529 4.122314 36 H 2.452739 7.156635 10.634055 6.077813 6.865277 37 H 4.417634 8.637836 11.406650 6.613482 7.306665 38 H 6.770948 10.732661 12.756598 8.026895 8.819893 39 H 7.120631 9.728819 9.891895 5.845364 7.487110 40 H 4.918626 7.345934 8.076876 3.669627 5.634504 41 H 6.582323 4.511638 2.585811 2.263552 3.718124 42 H 8.834637 4.505935 2.589361 5.990215 6.015615 43 H 7.292483 2.556686 4.508712 5.761354 5.358221 44 H 4.094059 2.295704 6.139563 3.359636 2.079054 45 H 3.531419 3.836881 6.740414 2.705416 2.048342 46 H 4.207465 4.672271 5.544075 2.582968 5.136756 47 H 3.481194 4.401041 6.593435 3.918878 5.940890 48 H 4.619398 3.527798 4.881479 3.307975 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482066 6.443337 0.000000 9 N 9.226598 11.342705 7.628481 0.000000 10 C 1.319579 1.359508 5.770115 10.036180 0.000000 11 C 2.201611 1.320761 5.661930 11.376824 2.088952 12 C 2.435770 3.602660 3.348445 10.005669 3.475211 13 C 3.281136 4.363904 2.969611 10.015950 4.256209 14 C 4.615673 5.856867 2.477355 10.048673 5.712439 15 C 5.708992 6.853444 3.164243 10.350442 6.722954 16 C 4.749008 6.427869 1.301753 8.885607 6.008126 17 C 6.099332 8.074750 2.308079 7.753205 7.416392 18 C 5.304610 7.403419 1.381215 6.859983 6.612610 19 C 8.300340 10.467782 6.487942 1.157946 9.191666 20 C 5.693793 7.918931 2.466475 5.385839 6.928480 21 C 6.611548 8.855778 3.731813 4.830907 7.810691 22 C 7.333166 9.587396 4.877086 3.508290 8.431427 23 C 7.243583 9.466369 5.082412 2.596086 8.249649 24 C 6.415842 8.595074 4.250708 3.508462 7.417004 25 C 5.585001 7.778836 2.869289 4.832008 6.711767 26 C 3.966885 4.255789 4.433908 11.371266 4.564692 27 C 4.309437 4.309957 5.216096 11.583680 4.638581 28 C 5.373033 4.838838 6.564552 12.912239 5.451618 29 C 6.065401 5.296590 7.223297 13.976321 6.130113 30 C 5.827470 5.248692 6.683727 13.808637 6.073685 31 C 4.845500 4.745988 5.348102 12.568455 5.338816 32 H 2.099663 2.152073 6.403163 9.774070 1.080750 33 H 3.229925 2.150880 6.134310 12.304569 3.150092 34 H 3.217492 4.979447 1.976960 8.180744 4.341020 35 H 5.108579 6.100738 3.321217 10.943527 6.142662 36 H 6.975712 8.973570 3.350934 7.706433 8.281774 37 H 6.981998 9.175302 4.069054 5.637124 8.205630 38 H 8.167494 10.404946 5.836393 3.487778 9.238057 39 H 6.667166 8.741557 4.893227 3.488135 7.547706 40 H 5.161573 7.248544 2.520737 5.647754 6.258861 41 H 4.109474 4.393248 4.984459 10.807246 4.448870 42 H 7.001830 6.003188 8.298367 14.986520 6.937792 43 H 6.624273 5.926022 7.431449 14.701292 6.846815 44 H 3.264477 3.970734 4.034930 10.905939 4.128856 45 H 2.522231 4.196797 2.734156 9.136957 3.756748 46 H 5.583955 6.872674 2.968156 9.612576 6.585674 47 H 6.624211 7.853821 3.464352 10.531156 7.700267 48 H 6.029485 6.830852 4.169262 11.308435 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340068 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827473 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956882 2.518746 1.506673 2.483358 17 C 7.216388 4.762543 4.810461 3.914174 4.677891 18 C 6.681677 4.355879 4.268418 3.669688 4.344136 19 C 10.416587 8.933494 8.936500 8.922324 9.254554 20 C 7.409495 5.334388 5.286925 4.936467 5.475237 21 C 8.398688 6.367445 6.524054 6.143310 6.765023 22 C 9.285866 7.447328 7.593873 7.342761 7.879347 23 C 9.287180 7.636968 7.628054 7.536795 7.918089 24 C 8.404566 6.804726 6.607453 6.599830 6.859174 25 C 7.419873 5.607571 5.350488 5.236931 5.548550 26 C 3.205173 2.506618 1.523976 2.531176 3.006355 27 C 3.594053 3.568980 2.537009 3.623710 3.675211 28 C 4.222017 4.698986 3.806990 4.768802 4.683464 29 C 4.521130 5.054612 4.348158 5.121301 5.137050 30 C 4.213003 4.367994 3.843130 4.414478 4.679500 31 C 3.557296 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181539 6.619169 7.568810 33 H 1.081515 2.856637 3.538443 4.810242 5.840287 34 H 4.351809 2.646192 1.931004 2.508572 3.070569 35 H 4.876035 2.762127 2.165293 1.092967 2.159861 36 H 8.138729 5.719034 5.868399 4.950106 5.679102 37 H 8.633915 6.514781 6.807192 6.304219 7.042340 38 H 10.124747 8.307042 8.553988 8.274181 8.860394 39 H 8.659651 7.269162 6.956555 7.080031 7.201813 40 H 6.866579 5.127096 4.638567 4.612631 4.771441 41 H 3.908495 3.821084 2.739791 3.875013 3.818865 42 H 5.344765 6.099647 5.431097 6.173065 6.106080 43 H 4.865551 5.044486 4.688205 5.085152 5.396686 44 H 2.735430 1.091195 2.189014 2.810151 4.234036 45 H 3.311899 1.091434 2.178565 2.765692 4.189237 46 H 6.002357 4.198432 2.770033 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539946 4.939429 3.765124 2.454939 2.421185 25 C 4.155741 3.758946 2.487256 3.722055 1.400473 26 C 3.861005 6.236265 5.758572 10.318899 6.777135 27 C 4.886595 7.252286 6.584914 10.595246 7.417062 28 C 6.136644 8.537554 7.934976 11.942419 8.798403 29 C 6.574809 8.974377 8.560386 12.966977 9.573348 30 C 5.854584 8.179600 7.946958 12.749733 9.092329 31 C 4.506721 6.814243 6.585726 11.490147 7.752049 32 H 6.804150 8.042639 7.147523 9.022833 7.256875 33 H 5.687869 7.593084 7.199477 11.312863 8.078835 34 H 2.488032 4.243602 3.227803 7.126633 3.828781 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734782 2.724680 4.588539 2.160855 38 H 6.861840 5.068297 4.649363 2.673665 3.405600 39 H 6.185305 5.879678 4.636446 2.673585 3.405832 40 H 3.776384 4.027542 2.685849 4.597476 2.150748 41 H 4.924710 7.180033 6.336574 9.862504 6.983312 42 H 7.639928 10.041117 9.638480 13.991991 10.646733 43 H 6.488476 8.720483 8.631209 13.624322 9.850670 44 H 3.342563 5.069292 4.941293 9.816903 6.063087 45 H 2.572016 3.923585 3.506237 8.053272 4.429934 46 H 2.756918 4.791071 4.173851 8.553416 5.068254 47 H 2.695008 4.494710 4.395688 9.426649 5.581008 48 H 3.437686 5.711737 5.399023 10.228915 6.520757 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038039 9.086328 9.047944 7.954693 6.739806 27 C 8.738533 9.656447 9.421632 8.214835 7.122582 28 C 10.120450 11.042313 10.789781 9.564608 8.492866 29 C 10.854576 11.875522 11.751693 10.584791 9.432900 30 C 10.305529 11.423895 11.461380 10.390625 9.153046 31 C 8.942640 10.082181 10.175390 9.153630 7.886725 32 H 8.057336 8.513201 8.222618 7.434698 6.917405 33 H 9.090613 10.065535 10.130593 9.236232 8.169378 34 H 5.154211 6.040914 5.872239 4.756057 3.572895 35 H 6.798310 8.069825 8.394562 7.545693 6.169638 36 H 2.924807 4.245395 5.261253 5.280184 4.283850 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129243 8.760771 7.498907 6.507922 42 H 11.933857 12.945193 12.795221 11.608935 10.477286 43 H 11.013731 12.184156 12.307319 11.285666 10.016059 44 H 7.009811 8.170623 8.489908 7.732990 6.498073 45 H 5.365350 6.456620 6.741969 6.029477 4.847014 46 H 6.425038 7.410683 7.279931 6.124903 4.893537 47 H 6.780322 7.933990 8.075680 7.110584 5.798343 48 H 7.825467 8.926277 8.915599 7.805038 6.523247 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532163 5.461997 6.242858 7.012807 7.067953 33 H 3.045924 3.541864 3.909877 3.885653 3.429396 34 H 3.199681 3.616850 5.002722 5.884061 5.638904 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287326 8.326285 9.605120 10.008584 9.167341 37 H 8.326608 9.165920 10.529934 11.147999 10.475228 38 H 10.060318 10.675456 12.061573 12.863408 12.365172 39 H 8.191130 8.269007 9.570595 10.685182 10.631321 40 H 5.930224 6.197183 7.547912 8.539853 8.353070 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347295 3.693906 4.799846 5.516131 5.289565 47 H 4.007517 4.730844 5.656447 5.989887 5.435207 48 H 2.667807 3.178178 3.938528 4.280686 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374536 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969836 4.927920 0.000000 35 H 2.796883 7.125155 4.719163 3.514309 0.000000 36 H 7.806056 8.863904 8.517273 5.284338 5.202043 37 H 9.093729 8.522289 9.255445 5.683275 6.805675 38 H 11.009827 9.281913 10.905750 7.064992 8.938918 39 H 9.467037 7.469979 9.522404 5.036761 8.088370 40 H 7.143066 6.522897 7.582631 2.782102 5.628252 41 H 3.371854 5.124209 4.131614 3.185920 4.516426 42 H 3.388285 7.770957 4.647667 6.937098 6.028660 43 H 2.134573 7.861040 3.941256 6.556686 4.534350 44 H 2.800194 5.165191 2.693351 3.631603 2.579420 45 H 4.099315 4.605138 3.798211 2.526671 3.094747 46 H 4.288231 7.320810 6.178272 2.622842 3.062951 47 H 4.441881 8.546473 6.759166 3.892476 2.514695 48 H 3.111372 7.776524 5.647437 3.724595 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304488 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294610 4.960210 4.302439 0.000000 40 H 4.753932 4.298274 4.959765 2.479107 0.000000 41 H 8.256804 8.866052 10.171227 7.448367 5.535011 42 H 11.070798 12.231082 13.937430 11.670297 9.564906 43 H 9.656355 11.097749 13.092235 11.580596 9.260362 44 H 5.955233 7.009393 8.973259 8.261358 6.070355 45 H 4.829222 5.475326 7.278087 6.601136 4.538531 46 H 5.804301 6.860693 8.437861 6.353019 4.008982 47 H 5.388527 6.968593 8.867212 7.527349 5.132968 48 H 6.710721 8.105310 9.917960 8.070485 5.680437 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552386 7.169372 6.067001 1.778024 0.000000 46 H 3.522393 6.479082 6.126363 4.755356 4.377985 47 H 4.895800 6.910308 6.019845 4.914842 4.848756 48 H 3.518344 5.183177 4.621491 4.442040 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867057916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000039 -0.000005 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2260 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000011 -0.000002833 -0.000001171 2 9 -0.000000979 -0.000001337 -0.000000253 3 9 0.000001012 0.000002819 0.000000880 4 8 0.000000387 0.000000838 0.000000268 5 7 -0.000001888 0.000000566 0.000000790 6 7 -0.000002131 0.000001619 0.000001316 7 7 -0.000002770 0.000002077 0.000001480 8 7 0.000000538 -0.000001078 -0.000000534 9 7 0.000001257 0.000001246 0.000000119 10 6 -0.000002639 0.000002102 0.000001646 11 6 -0.000002525 0.000001313 0.000001208 12 6 -0.000001467 -0.000000266 0.000000258 13 6 -0.000000009 -0.000000019 -0.000000008 14 6 0.000000453 -0.000001191 -0.000000652 15 6 0.000001885 -0.000000874 -0.000000898 16 6 0.000000542 -0.000001388 -0.000000674 17 6 0.000000223 -0.000002552 -0.000001080 18 6 0.000000501 -0.000001435 -0.000000782 19 6 0.000001377 0.000000699 0.000000248 20 6 0.000000635 -0.000000901 -0.000000535 21 6 0.000000197 -0.000001360 -0.000000697 22 6 0.000000206 -0.000000817 -0.000000364 23 6 0.000000879 0.000000278 -0.000000244 24 6 0.000001454 0.000000765 -0.000000255 25 6 0.000001107 0.000000247 -0.000000268 26 6 -0.000000075 0.000000351 0.000000172 27 6 0.000000452 0.000001482 0.000000465 28 6 0.000000538 0.000001791 0.000000606 29 6 0.000000025 0.000001115 0.000000457 30 6 -0.000000468 0.000000075 0.000000129 31 6 -0.000000426 -0.000000319 0.000000064 32 1 -0.000002781 0.000002918 0.000001941 33 1 -0.000002566 0.000000760 0.000000997 34 1 0.000000476 0.000000557 0.000000067 35 1 0.000000094 -0.000001729 -0.000000749 36 1 0.000000040 -0.000003208 -0.000001341 37 1 -0.000000244 -0.000002249 -0.000000834 38 1 0.000000071 -0.000001270 -0.000000498 39 1 0.000001862 0.000001568 0.000000156 40 1 0.000001535 0.000000595 -0.000000136 41 1 0.000000845 0.000001993 0.000000573 42 1 0.000000092 0.000001441 0.000000549 43 1 -0.000000822 -0.000000497 0.000000012 44 1 -0.000001817 -0.000000891 0.000000151 45 1 -0.000001439 -0.000000561 0.000000133 46 1 0.000002204 -0.000000204 -0.000000690 47 1 0.000002243 -0.000001614 -0.000001269 48 1 0.000001904 -0.000000621 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003208 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000063 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 1.14D-11 DEPred=-8.44D-12 R=-1.35D+00 Trust test=-1.35D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.04788796D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85985 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 0.00000 0.00000 0.00000 2.24759 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08177 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 -0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 -0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23918 0.00000 0.00000 0.00002 0.00002 1.23921 D6 -0.88045 -0.00000 0.00000 0.00002 0.00002 -0.88043 D7 -2.97873 0.00000 0.00000 0.00002 0.00002 -2.97871 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00001 -0.00001 3.08485 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D11 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D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.909071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962947 7.948377 6.665675 2 9 0 -2.010537 10.803475 2.889446 3 9 0 2.351593 9.527635 -0.056465 4 8 0 1.107009 8.410759 4.443520 5 7 0 1.133744 11.171719 5.057061 6 7 0 2.183318 10.902747 5.859247 7 7 0 2.699754 12.558017 4.411433 8 7 0 -0.483229 7.355965 6.490847 9 7 0 3.712825 4.223688 12.038433 10 6 0 3.095128 11.758182 5.437203 11 6 0 1.460177 12.154682 4.198880 12 6 0 -0.086830 10.393323 5.138217 13 6 0 -0.044896 9.172991 4.183264 14 6 0 -1.330325 8.308396 4.366563 15 6 0 -1.303918 7.079804 3.447412 16 6 0 -1.463446 7.861295 5.799198 17 6 0 -2.194600 7.256472 8.036337 18 6 0 -0.876033 7.013203 7.769899 19 6 0 2.938068 4.697142 11.319800 20 6 0 0.107409 6.424094 8.696807 21 6 0 -0.143057 6.371243 10.074293 22 6 0 0.779546 5.802761 10.938204 23 6 0 1.975696 5.284848 10.427226 24 6 0 2.242340 5.339663 9.054881 25 6 0 1.310084 5.907236 8.199057 26 6 0 0.061692 9.664238 2.744578 27 6 0 1.175942 9.352366 1.966556 28 6 0 1.266824 9.841247 0.672424 29 6 0 0.287969 10.639826 0.103550 30 6 0 -0.828565 10.956971 0.870724 31 6 0 -0.919296 10.467336 2.162858 32 1 0 4.075983 11.811363 5.887888 33 1 0 0.771423 12.538884 3.458825 34 1 0 0.972242 7.973987 5.304246 35 1 0 -2.195427 8.928850 4.119156 36 1 0 -2.751077 7.052214 8.938981 37 1 0 -1.057158 6.791602 10.479507 38 1 0 0.584279 5.764987 12.003813 39 1 0 3.171267 4.936952 8.667222 40 1 0 1.505705 5.947140 7.133797 41 1 0 1.965951 8.735308 2.374567 42 1 0 0.401512 11.001089 -0.911398 43 1 0 -1.627590 11.577860 0.483137 44 1 0 -0.935382 11.038223 4.904189 45 1 0 -0.170943 10.053485 6.171979 46 1 0 -0.416181 6.479066 3.656004 47 1 0 -2.191954 6.465895 3.611685 48 1 0 -1.283449 7.386405 2.399232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828931 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660076 4.226030 4.800652 0.000000 5 N 5.455314 3.836752 5.507659 2.828436 0.000000 6 N 5.988545 5.139844 6.075763 3.061492 1.348130 7 N 7.641765 5.251828 5.409855 4.442704 2.188846 8 N 2.555487 5.214219 7.457859 2.798749 4.385239 9 N 9.343756 12.639400 13.276722 9.055636 10.181667 10 C 7.261131 5.785356 5.975664 4.018117 2.082180 11 C 6.583471 3.947940 5.079760 3.768493 1.345083 12 C 4.072215 2.987615 5.803451 2.416282 1.449926 13 C 4.022071 2.862898 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882707 2.440696 3.840188 15 C 3.723440 3.830974 5.624215 2.928522 5.027617 16 C 1.734033 4.174013 7.184705 2.957535 4.272595 17 C 1.716917 6.253447 9.556123 5.014114 5.939959 18 C 2.539502 6.282682 8.831303 4.117089 5.356487 19 C 8.188613 11.525921 12.373238 8.026640 9.186818 20 C 3.984472 7.575626 9.554480 4.799634 6.069683 21 C 4.696574 8.646050 10.900382 6.117834 7.060269 22 C 6.071608 9.877965 11.714468 7.006411 7.971135 23 C 6.755283 10.156940 11.315932 6.806664 8.012665 24 C 6.293545 9.271073 10.028343 5.655551 7.157124 25 C 4.977581 7.949317 9.074451 4.518066 6.133352 26 C 5.240956 2.369173 3.620518 2.355908 2.961313 27 C 6.417421 3.620924 2.346378 2.650797 3.586509 28 C 7.575815 4.072120 1.344007 4.036459 4.583984 29 C 7.802168 3.615401 2.349706 4.947212 5.053268 30 C 6.869402 2.344325 3.607781 4.795260 4.628412 31 C 5.549507 1.353413 4.062899 3.679245 3.617671 32 H 8.066855 6.859462 6.597291 4.739737 3.123489 33 H 6.730687 3.327933 4.890993 4.257189 2.134192 34 H 4.164115 4.768043 5.749231 0.974567 3.211335 35 H 2.834638 2.249575 6.202398 3.358529 4.122318 36 H 2.452737 7.156622 10.634049 6.077800 6.865236 37 H 4.417633 8.637887 11.406672 6.613504 7.306736 38 H 6.770947 10.732713 12.756615 8.026917 8.819979 39 H 7.120635 9.728817 9.891863 5.845353 7.487128 40 H 4.918631 7.345915 8.076840 3.669600 5.634484 41 H 6.582317 4.511638 2.585811 2.263554 3.718123 42 H 8.834629 4.505935 2.589362 5.990216 6.015629 43 H 7.292469 2.556686 4.508712 5.761354 5.358237 44 H 4.094021 2.295703 6.139557 3.359635 2.079056 45 H 3.531359 3.836876 6.740417 2.705418 2.048340 46 H 4.207494 4.672269 5.544075 2.582968 5.136751 47 H 3.481240 4.401039 6.593436 3.918878 5.940888 48 H 4.619422 3.527795 4.881480 3.307976 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482082 6.443345 0.000000 9 N 9.226676 11.342773 7.628482 0.000000 10 C 1.319579 1.359508 5.770124 10.036254 0.000000 11 C 2.201611 1.320761 5.661945 11.376892 2.088952 12 C 2.435769 3.602661 3.348475 10.005736 3.475211 13 C 3.281146 4.363894 2.969622 10.015974 4.256211 14 C 4.615675 5.856862 2.477353 10.048671 5.712436 15 C 5.708998 6.853433 3.164220 10.350398 6.722953 16 C 4.748992 6.427855 1.301753 8.885608 6.008108 17 C 6.099280 8.074715 2.308079 7.753207 7.416341 18 C 5.304600 7.403413 1.381215 6.859985 6.612596 19 C 8.300411 10.467841 6.487943 1.157947 9.191730 20 C 5.693811 7.918946 2.466475 5.385840 6.928491 21 C 6.611593 8.855830 3.731820 4.830907 7.810733 22 C 7.333228 9.587462 4.877092 3.508291 8.431487 23 C 7.243641 9.466416 5.082413 2.596087 8.249698 24 C 6.415876 8.595085 4.250703 3.508462 7.417023 25 C 5.585013 7.778828 2.869280 4.832009 6.711765 26 C 3.966909 4.255789 4.433914 11.371284 4.564709 27 C 4.309470 4.309945 5.216097 11.583687 4.638600 28 C 5.373070 4.838834 6.564553 12.912244 5.451647 29 C 6.065437 5.296604 7.223299 13.976333 6.130148 30 C 5.827500 5.248715 6.683733 13.808659 6.073717 31 C 4.845523 4.746005 5.348110 12.568480 5.338841 32 H 2.099663 2.152073 6.403167 9.774145 1.080750 33 H 3.229925 2.150881 6.134326 12.304633 3.150092 34 H 3.217510 4.979433 1.976960 8.180758 4.341020 35 H 5.108581 6.100744 3.321221 10.943534 6.142666 36 H 6.975645 8.973524 3.350934 7.706439 8.281709 37 H 6.982049 9.175373 4.069068 5.637124 8.205683 38 H 8.167570 10.405034 5.836402 3.487779 9.238134 39 H 6.667194 8.741551 4.893217 3.488136 7.547715 40 H 5.161558 7.248498 2.520721 5.647753 6.258827 41 H 4.109506 4.393221 4.984459 10.807247 4.448881 42 H 7.001867 6.003205 8.298369 14.986530 6.937831 43 H 6.624301 5.926055 7.431456 14.701318 6.846850 44 H 3.264473 3.970742 4.034967 10.906015 4.128856 45 H 2.522220 4.196798 2.734194 9.137038 3.756742 46 H 5.583962 6.872654 2.968127 9.612519 6.585668 47 H 6.624213 7.853812 3.464323 10.531096 7.700263 48 H 6.029498 6.830844 4.169243 11.308392 6.893014 11 12 13 14 15 11 C 0.000000 12 C 2.525464 0.000000 13 C 3.340055 1.550131 0.000000 14 C 4.754885 2.547284 1.559952 0.000000 15 C 5.827461 3.914018 2.551087 1.534592 0.000000 16 C 5.435232 2.956879 2.518743 1.506672 2.483359 17 C 7.216365 4.762523 4.810451 3.914174 4.677900 18 C 6.681681 4.355893 4.268422 3.669687 4.344124 19 C 10.416648 8.933558 8.936523 8.922323 9.254513 20 C 7.409518 5.334423 5.286937 4.936465 5.475212 21 C 8.398749 6.367506 6.524082 6.143317 6.764998 22 C 9.285937 7.447396 7.593903 7.342767 7.879316 23 C 9.287231 7.637025 7.628074 7.536793 7.918051 24 C 8.404582 6.804761 6.607458 6.599821 6.859136 25 C 7.419873 5.607592 5.350487 5.236921 5.548518 26 C 3.205163 2.506618 1.523976 2.531176 3.006354 27 C 3.594028 3.568980 2.537009 3.623711 3.675211 28 C 4.221998 4.698987 3.806990 4.768802 4.683464 29 C 4.521127 5.054613 4.348157 5.121300 5.137049 30 C 4.213013 4.367994 3.843130 4.414477 4.679498 31 C 3.557304 3.090509 2.553811 3.112280 3.643266 32 H 3.132580 4.461149 5.181544 6.619167 7.568811 33 H 1.081515 2.856639 3.538421 4.810235 5.840267 34 H 4.351796 2.646203 1.931006 2.508564 3.070554 35 H 4.876042 2.762128 2.165294 1.092967 2.159861 36 H 8.138697 5.719006 5.868386 4.950105 5.679116 37 H 8.633995 6.514853 6.807229 6.304235 7.042323 38 H 10.124839 8.307123 8.554025 8.274191 8.860363 39 H 8.659650 7.269186 6.956552 7.080016 7.201772 40 H 6.866541 5.127090 4.638548 4.612611 4.771409 41 H 3.908458 3.821085 2.739792 3.875014 3.818866 42 H 5.344763 6.099648 5.431096 6.173065 6.106078 43 H 4.865570 5.044486 4.688204 5.085151 5.396684 44 H 2.735441 1.091195 2.189016 2.810157 4.234040 45 H 3.311903 1.091434 2.178565 2.765688 4.189233 46 H 6.002337 4.198433 2.770033 2.164948 1.092005 47 H 6.785658 4.710259 3.502132 2.169575 1.092006 48 H 5.788150 4.239752 2.812237 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737070 6.608751 5.702043 0.000000 20 C 3.595730 2.535413 1.474233 4.227894 0.000000 21 C 4.715943 3.024190 2.501918 3.721187 1.401069 22 C 5.973103 4.402232 3.774157 2.455042 2.421091 23 C 6.315412 5.195673 4.263913 1.438140 2.789754 24 C 5.539942 4.939436 3.765125 2.454940 2.421186 25 C 4.155736 3.758953 2.487257 3.722056 1.400473 26 C 3.861003 6.236257 5.758574 10.318916 6.777142 27 C 4.886594 7.252280 6.584913 10.595252 7.417062 28 C 6.136643 8.537548 7.934975 11.942424 8.798403 29 C 6.574807 8.974371 8.560386 12.966988 9.573351 30 C 5.854582 8.179594 7.946961 12.749752 9.092337 31 C 4.506719 6.814236 6.585729 11.490170 7.752060 32 H 6.804129 8.042579 7.147501 9.022897 7.256878 33 H 5.687865 7.593075 7.199488 11.312921 8.078863 34 H 2.488022 4.243588 3.227797 7.126645 3.828782 35 H 2.120851 4.259244 4.328791 9.803540 5.703661 36 H 3.488674 1.079887 2.209992 6.601594 2.936686 37 H 4.818155 2.734769 2.724681 4.588539 2.160856 38 H 6.861847 5.068290 4.649363 2.673666 3.405601 39 H 6.185298 5.879687 4.636447 2.673586 3.405832 40 H 3.776374 4.027553 2.685850 4.597475 2.150748 41 H 4.924709 7.180026 6.336571 9.862504 6.983309 42 H 7.639926 10.041111 9.638479 13.992000 10.646736 43 H 6.488474 8.720477 8.631213 13.624345 9.850680 44 H 3.342569 5.069283 4.941317 9.816975 6.063131 45 H 2.572008 3.923557 3.506254 8.053349 4.429979 46 H 2.756918 4.791080 4.173835 8.553362 5.068221 47 H 2.695009 4.494726 4.395673 9.426592 5.580975 48 H 3.437686 5.711745 5.399013 10.228875 6.520735 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386967 0.000000 26 C 8.038063 9.086354 9.047959 7.954691 6.739799 27 C 8.738549 9.656463 9.421637 8.214824 7.122568 28 C 10.120466 11.042329 10.789784 9.564595 8.492850 29 C 10.854598 11.875544 11.751702 10.584783 9.432887 30 C 10.305557 11.423924 11.461396 10.390623 9.153038 31 C 8.942669 10.082213 10.175409 9.153631 7.886720 32 H 8.057368 8.513253 8.222664 7.434715 6.917399 33 H 9.090681 10.065610 10.130643 9.236245 8.169376 34 H 5.154224 6.040929 5.872249 4.756056 3.572887 35 H 6.798326 8.069839 8.394568 7.545689 6.169631 36 H 2.924795 4.245388 5.261258 5.280197 4.283864 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326013 9.129253 8.760770 7.498892 6.507905 42 H 11.933877 12.945215 12.795228 11.608924 10.477272 43 H 11.013763 12.184190 12.307339 11.285666 10.016053 44 H 7.009883 8.170702 8.489973 7.733030 6.498100 45 H 5.365420 6.456700 6.742039 6.029526 4.847047 46 H 6.425002 7.410640 7.279882 6.124855 4.893496 47 H 6.780283 7.933941 8.075628 7.110537 5.798305 48 H 7.825446 8.926249 8.915563 7.804999 6.523214 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532186 5.462027 6.242899 7.012853 7.067992 33 H 3.045892 3.541807 3.909821 3.885616 3.429385 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022335 4.969870 5.021930 4.066189 36 H 7.287316 8.326277 9.605113 10.008576 9.167331 37 H 8.326644 9.165947 10.529962 11.148035 10.475270 38 H 10.060353 10.675480 12.061598 12.863441 12.365214 39 H 8.191118 8.268986 9.570570 10.685161 10.631306 40 H 5.930197 6.197151 7.547879 8.539822 8.353042 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991176 4.918363 4.970054 4.035697 45 H 3.457270 4.471158 5.688350 6.113937 5.417755 46 H 3.347294 3.693906 4.799845 5.516129 5.289563 47 H 4.007517 4.730844 5.656447 5.989885 5.435206 48 H 2.667806 3.178178 3.938528 4.280684 3.910524 31 32 33 34 35 31 C 0.000000 32 H 6.374564 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434302 4.969839 4.927899 0.000000 35 H 2.796883 7.125158 4.719171 3.514304 0.000000 36 H 7.806045 8.863827 8.517257 5.284323 5.202041 37 H 9.093772 8.522330 9.255535 5.683294 6.805700 38 H 11.009870 9.281983 10.905848 7.065012 8.938938 39 H 9.467028 7.469989 9.522396 5.036755 8.088360 40 H 7.143042 6.522862 7.582590 2.782076 5.628236 41 H 3.371854 5.124233 4.131550 3.185920 4.516428 42 H 3.388285 7.771008 4.647634 6.937097 6.028660 43 H 2.134574 7.861081 3.941263 6.556686 4.534350 44 H 2.800191 5.165190 2.693370 3.631614 2.579427 45 H 4.099312 4.605130 3.798219 2.526687 3.094741 46 H 4.288229 7.320808 6.178242 2.622824 3.062951 47 H 4.441880 8.546470 6.759154 3.892460 2.514694 48 H 3.111369 7.776534 5.647413 3.724581 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304452 0.000000 38 H 4.709007 2.464095 0.000000 39 H 6.294628 4.960210 4.302440 0.000000 40 H 4.753953 4.298274 4.959764 2.479107 0.000000 41 H 8.256797 8.866072 10.171244 7.448342 5.534978 42 H 11.070791 12.231117 13.937462 11.670273 9.564874 43 H 9.656345 11.097796 13.092282 11.580585 9.260336 44 H 5.955214 7.009479 8.973353 8.261386 6.070353 45 H 4.829184 5.475405 7.278177 6.601176 4.538537 46 H 5.804316 6.860665 8.437816 6.352968 4.008944 47 H 5.388550 6.968560 8.867161 7.527301 5.132938 48 H 6.710733 8.105298 9.917933 8.070441 5.680403 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485548 5.967388 4.507334 0.000000 45 H 4.552389 7.169372 6.066998 1.778024 0.000000 46 H 3.522394 6.479080 6.126361 4.755360 4.377984 47 H 4.895801 6.910306 6.019843 4.914848 4.848752 48 H 3.518345 5.183175 4.621488 4.442042 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722452 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864205429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000097 0.000014 -0.000005 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3106 1644. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000159 -0.000002964 -0.000001245 2 9 -0.000001020 -0.000001282 -0.000000291 3 9 0.000000972 0.000002830 0.000000875 4 8 0.000000527 0.000000830 0.000000181 5 7 -0.000002153 0.000000944 0.000000771 6 7 -0.000001917 0.000001103 0.000000915 7 7 -0.000003037 0.000002127 0.000001877 8 7 0.000000645 -0.000000739 -0.000000384 9 7 0.000001267 0.000001334 0.000000155 10 6 -0.000002467 0.000002439 0.000001565 11 6 -0.000002542 0.000000937 0.000001171 12 6 -0.000001249 -0.000000347 0.000000254 13 6 -0.000000320 0.000000037 0.000000148 14 6 0.000000786 -0.000000907 -0.000000549 15 6 0.000001692 -0.000000907 -0.000000772 16 6 0.000000171 -0.000001727 -0.000000793 17 6 0.000000116 -0.000002633 -0.000001120 18 6 0.000000456 -0.000001489 -0.000000763 19 6 0.000001058 0.000000806 -0.000000084 20 6 0.000000575 -0.000000858 -0.000000440 21 6 0.000000256 -0.000001475 -0.000000685 22 6 0.000000541 -0.000000813 -0.000000561 23 6 0.000000979 0.000000226 -0.000000110 24 6 0.000001219 0.000000746 -0.000000010 25 6 0.000001315 0.000000141 -0.000000180 26 6 0.000000069 0.000000400 0.000000135 27 6 0.000000584 0.000001343 0.000000408 28 6 0.000000417 0.000001801 0.000000596 29 6 0.000000106 0.000001165 0.000000436 30 6 -0.000000375 0.000000039 0.000000140 31 6 -0.000000577 -0.000000204 -0.000000062 32 1 -0.000002746 0.000002882 0.000001952 33 1 -0.000002501 0.000000805 0.000001028 34 1 0.000000485 0.000000551 0.000000089 35 1 0.000000114 -0.000001692 -0.000000725 36 1 0.000000073 -0.000003241 -0.000001307 37 1 -0.000000258 -0.000002150 -0.000000816 38 1 0.000000088 -0.000001193 -0.000000528 39 1 0.000001805 0.000001558 0.000000160 40 1 0.000001493 0.000000542 -0.000000223 41 1 0.000000822 0.000001977 0.000000606 42 1 0.000000111 0.000001439 0.000000594 43 1 -0.000000829 -0.000000476 0.000000055 44 1 -0.000001863 -0.000000885 0.000000103 45 1 -0.000001474 -0.000000557 0.000000232 46 1 0.000002249 -0.000000189 -0.000000695 47 1 0.000002248 -0.000001633 -0.000001278 48 1 0.000001931 -0.000000640 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003241 RMS 0.000001229 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 0.000000070 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= 2.96D-11 DEPred=-4.91D-11 R=-6.02D-01 Trust test=-6.02D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.18796811D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50510 0.49490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 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2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 -0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 -0.00000 0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 -0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85985 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.760599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962959 7.948336 6.665658 2 9 0 -2.010530 10.803485 2.889458 3 9 0 2.351590 9.527643 -0.056466 4 8 0 1.107007 8.410742 4.443511 5 7 0 1.133752 11.171704 5.057065 6 7 0 2.183337 10.902719 5.859232 7 7 0 2.699750 12.558018 4.411442 8 7 0 -0.483232 7.355962 6.490843 9 7 0 3.712835 4.223735 12.038448 10 6 0 3.095140 11.758164 5.437192 11 6 0 1.460171 12.154683 4.198898 12 6 0 -0.086821 10.393308 5.138225 13 6 0 -0.044895 9.172982 4.183263 14 6 0 -1.330328 8.308392 4.366558 15 6 0 -1.303930 7.079807 3.447400 16 6 0 -1.463451 7.861282 5.799190 17 6 0 -2.194611 7.256436 8.036321 18 6 0 -0.876038 7.013188 7.769892 19 6 0 2.938075 4.697178 11.319811 20 6 0 0.107406 6.424092 8.696804 21 6 0 -0.143052 6.371267 10.074292 22 6 0 0.779554 5.802798 10.938208 23 6 0 1.975699 5.284871 10.427232 24 6 0 2.242336 5.339661 9.054885 25 6 0 1.310077 5.907222 8.199056 26 6 0 0.061693 9.664238 2.744580 27 6 0 1.175940 9.352366 1.966555 28 6 0 1.266823 9.841255 0.672426 29 6 0 0.287972 10.639844 0.103559 30 6 0 -0.828560 10.956989 0.870736 31 6 0 -0.919292 10.467346 2.162866 32 1 0 4.076000 11.811339 5.887865 33 1 0 0.771408 12.538897 3.458858 34 1 0 0.972243 7.973972 5.304239 35 1 0 -2.195427 8.928853 4.119157 36 1 0 -2.751090 7.052164 8.938961 37 1 0 -1.057149 6.791637 10.479504 38 1 0 0.584294 5.765044 12.003819 39 1 0 3.171259 4.936939 8.667228 40 1 0 1.505691 5.947106 7.133794 41 1 0 1.965947 8.735301 2.374561 42 1 0 0.401516 11.001113 -0.911387 43 1 0 -1.627581 11.577885 0.483155 44 1 0 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6.253451 9.556126 5.014119 5.939974 18 C 2.539502 6.282679 8.831305 4.117090 5.356485 19 C 8.188612 11.525907 12.373239 8.026635 9.186786 20 C 3.984472 7.575619 9.554482 4.799633 6.069671 21 C 4.696574 8.646032 10.900377 6.117826 7.060240 22 C 6.071608 9.877946 11.714462 7.006403 7.971101 23 C 6.755282 10.156927 11.315933 6.806659 8.012638 24 C 6.293543 9.271070 10.028352 5.655553 7.157112 25 C 4.977579 7.949318 9.074461 4.518071 6.133348 26 C 5.240962 2.369173 3.620518 2.355908 2.961309 27 C 6.417426 3.620924 2.346378 2.650796 3.586506 28 C 7.575818 4.072120 1.344007 4.036458 4.583979 29 C 7.802173 3.615401 2.349706 4.947211 5.053261 30 C 6.869408 2.344325 3.607781 4.795260 4.628404 31 C 5.549515 1.353413 4.062899 3.679246 3.617664 32 H 8.066889 6.859451 6.597268 4.739741 3.123490 33 H 6.730699 3.327919 4.891026 4.257209 2.134192 34 H 4.164124 4.768044 5.749231 0.974567 3.211334 35 H 2.834640 2.249576 6.202398 3.358529 4.122316 36 H 2.452738 7.156629 10.634052 6.077806 6.865255 37 H 4.417633 8.637861 11.406660 6.613492 7.306700 38 H 6.770948 10.732687 12.756605 8.026905 8.819936 39 H 7.120633 9.728819 9.891879 5.845359 7.487122 40 H 4.918629 7.345925 8.076858 3.669615 5.634497 41 H 6.582320 4.511638 2.585811 2.263553 3.718123 42 H 8.834633 4.505934 2.589361 5.990215 6.015621 43 H 7.292476 2.556686 4.508712 5.761354 5.358228 44 H 4.094037 2.295704 6.139560 3.359635 2.079055 45 H 3.531388 3.836879 6.740415 2.705416 2.048341 46 H 4.207481 4.672270 5.544076 2.582968 5.136754 47 H 3.481219 4.401040 6.593437 3.918878 5.940889 48 H 4.619411 3.527796 4.881481 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482076 6.443343 0.000000 9 N 9.226640 11.342743 7.628482 0.000000 10 C 1.319579 1.359508 5.770122 10.036222 0.000000 11 C 2.201611 1.320761 5.661939 11.376861 2.088952 12 C 2.435769 3.602661 3.348461 10.005703 3.475211 13 C 3.281141 4.363899 2.969617 10.015962 4.256211 14 C 4.615674 5.856865 2.477354 10.048672 5.712438 15 C 5.708996 6.853439 3.164231 10.350419 6.722955 16 C 4.749001 6.427863 1.301753 8.885607 6.008118 17 C 6.099306 8.074732 2.308079 7.753206 7.416367 18 C 5.304606 7.403417 1.381215 6.859984 6.612605 19 C 8.300379 10.467815 6.487943 1.157946 9.191703 20 C 5.693804 7.918940 2.466475 5.385840 6.928488 21 C 6.611571 8.855805 3.731816 4.830907 7.810713 22 C 7.333198 9.587430 4.877089 3.508291 8.431459 23 C 7.243615 9.466396 5.082412 2.596087 8.249677 24 C 6.415863 8.595084 4.250706 3.508462 7.417019 25 C 5.585011 7.778836 2.869284 4.832008 6.711771 26 C 3.966897 4.255789 4.433911 11.371275 4.564700 27 C 4.309453 4.309951 5.216096 11.583683 4.638590 28 C 5.373050 4.838835 6.564553 12.912241 5.451631 29 C 6.065417 5.296596 7.223298 13.976327 6.130129 30 C 5.827484 5.248702 6.683730 13.808648 6.073699 31 C 4.845511 4.745995 5.348106 12.568468 5.338828 32 H 2.099663 2.152073 6.403168 9.774113 1.080750 33 H 3.229925 2.150880 6.134319 12.304603 3.150092 34 H 3.217503 4.979442 1.976960 8.180751 4.341023 35 H 5.108580 6.100740 3.321219 10.943531 6.142664 36 H 6.975678 8.973546 3.350934 7.706436 8.281741 37 H 6.982023 9.175337 4.069061 5.637124 8.205656 38 H 8.167533 10.404991 5.836397 3.487779 9.238097 39 H 6.667185 8.741560 4.893222 3.488135 7.547718 40 H 5.161571 7.248526 2.520729 5.647753 6.258850 41 H 4.109489 4.393236 4.984459 10.807245 4.448875 42 H 7.001847 6.003195 8.298368 14.986524 6.937809 43 H 6.624286 5.926036 7.431453 14.701305 6.846830 44 H 3.264475 3.970738 4.034949 10.905977 4.128856 45 H 2.522226 4.196797 2.734176 9.136998 3.756745 46 H 5.583959 6.872665 2.968141 9.612547 6.585673 47 H 6.624213 7.853817 3.464337 10.531125 7.700266 48 H 6.029492 6.830849 4.169253 11.308413 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550130 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827467 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956880 2.518745 1.506673 2.483358 17 C 7.216376 4.762532 4.810455 3.914174 4.677896 18 C 6.681679 4.355886 4.268420 3.669688 4.344130 19 C 10.416620 8.933527 8.936512 8.922323 9.254533 20 C 7.409508 5.334406 5.286931 4.936466 5.475224 21 C 8.398719 6.367475 6.524068 6.143314 6.765011 22 C 9.285902 7.447361 7.593887 7.342764 7.879331 23 C 9.287208 7.636997 7.628064 7.536794 7.918070 24 C 8.404577 6.804745 6.607456 6.599826 6.859154 25 C 7.419876 5.607582 5.350488 5.236926 5.548533 26 C 3.205167 2.506618 1.523976 2.531176 3.006354 27 C 3.594040 3.568980 2.537009 3.623710 3.675212 28 C 4.222006 4.698986 3.806990 4.768802 4.683465 29 C 4.521127 5.054612 4.348157 5.121301 5.137050 30 C 4.213006 4.367994 3.843130 4.414477 4.679499 31 C 3.557299 3.090509 2.553811 3.112280 3.643267 32 H 3.132580 4.461150 5.181542 6.619169 7.568812 33 H 1.081515 2.856638 3.538432 4.810237 5.840276 34 H 4.351804 2.646198 1.931005 2.508568 3.070561 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138712 5.719019 5.868392 4.950106 5.679110 37 H 8.633954 6.514816 6.807209 6.304227 7.042331 38 H 10.124793 8.307082 8.554005 8.274186 8.860378 39 H 8.659655 7.269175 6.956554 7.080024 7.201792 40 H 6.866564 5.127095 4.638558 4.612621 4.771424 41 H 3.908477 3.821084 2.739791 3.875014 3.818866 42 H 5.344763 6.099647 5.431097 6.173065 6.106080 43 H 4.865559 5.044486 4.688204 5.085152 5.396685 44 H 2.735435 1.091195 2.189015 2.810153 4.234038 45 H 3.311901 1.091434 2.178565 2.765690 4.189235 46 H 6.002347 4.198432 2.770033 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788156 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227894 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939433 3.765124 2.454939 2.421185 25 C 4.155738 3.758949 2.487256 3.722056 1.400473 26 C 3.861005 6.236261 5.758573 10.318907 6.777138 27 C 4.886595 7.252283 6.584913 10.595248 7.417062 28 C 6.136644 8.537551 7.934975 11.942421 8.798403 29 C 6.574808 8.974374 8.560386 12.966982 9.573350 30 C 5.854584 8.179597 7.946960 12.749743 9.092333 31 C 4.506720 6.814239 6.585727 11.490159 7.752054 32 H 6.804141 8.042610 7.147514 9.022870 7.256880 33 H 5.687867 7.593078 7.199482 11.312894 8.078850 34 H 2.488027 4.243594 3.227800 7.126639 3.828781 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209992 6.601591 2.936684 37 H 4.818149 2.734775 2.724680 4.588539 2.160855 38 H 6.861843 5.068293 4.649363 2.673666 3.405601 39 H 6.185301 5.879682 4.636447 2.673585 3.405832 40 H 3.776379 4.027547 2.685849 4.597476 2.150748 41 H 4.924709 7.180029 6.336572 9.862503 6.983310 42 H 7.639927 10.041114 9.638479 13.991995 10.646734 43 H 6.488475 8.720480 8.631211 13.624334 9.850675 44 H 3.342565 5.069285 4.941304 9.816939 6.063109 45 H 2.572012 3.923570 3.506245 8.053311 4.429957 46 H 2.756918 4.791076 4.173843 8.553388 5.068237 47 H 2.695008 4.494718 4.395680 9.426620 5.580991 48 H 3.437686 5.711742 5.399018 10.228894 6.520746 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038051 9.086340 9.047951 7.954692 6.739803 27 C 8.738541 9.656454 9.421634 8.214829 7.122575 28 C 10.120457 11.042320 10.789782 9.564601 8.492858 29 C 10.854586 11.875533 11.751697 10.584787 9.432893 30 C 10.305543 11.423909 11.461388 10.390624 9.153042 31 C 8.942654 10.082197 10.175400 9.153631 7.886723 32 H 8.057354 8.513230 8.222646 7.434713 6.917408 33 H 9.090647 10.065573 10.130619 9.236241 8.169379 34 H 5.154217 6.040921 5.872244 4.756057 3.572891 35 H 6.798318 8.069832 8.394565 7.545691 6.169634 36 H 2.924801 4.245391 5.261256 5.280190 4.283857 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326007 9.129247 8.760769 7.498899 6.507913 42 H 11.933867 12.945203 12.795224 11.608929 10.477279 43 H 11.013747 12.184173 12.307329 11.285666 10.016056 44 H 7.009846 8.170662 8.489941 7.733011 6.498087 45 H 5.365384 6.456660 6.742004 6.029502 4.847031 46 H 6.425020 7.410661 7.279906 6.124878 4.893516 47 H 6.780302 7.933965 8.075653 7.110560 5.798323 48 H 7.825457 8.926263 8.915580 7.805018 6.523230 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532174 5.462012 6.242877 7.012828 7.067971 33 H 3.045907 3.541835 3.909848 3.885633 3.429389 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022335 4.969870 5.021930 4.066190 36 H 7.287321 8.326281 9.605117 10.008580 9.167336 37 H 8.326625 9.165932 10.529947 11.148016 10.475248 38 H 10.060335 10.675467 12.061584 12.863424 12.365193 39 H 8.191124 8.268997 9.570582 10.685172 10.631314 40 H 5.930211 6.197168 7.547896 8.539838 8.353056 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918366 4.970057 4.035700 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347295 3.693906 4.799846 5.516130 5.289564 47 H 4.007517 4.730845 5.656448 5.989887 5.435207 48 H 2.667807 3.178179 3.938529 4.280686 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374549 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969840 4.927910 0.000000 35 H 2.796883 7.125157 4.719165 3.514306 0.000000 36 H 7.806050 8.863865 8.517263 5.284330 5.202042 37 H 9.093750 8.522310 9.255489 5.683283 6.805687 38 H 11.009848 9.281950 10.905799 7.065001 8.938928 39 H 9.467033 7.469993 9.522403 5.036758 8.088365 40 H 7.143055 6.522887 7.582614 2.782090 5.628244 41 H 3.371854 5.124221 4.131582 3.185920 4.516427 42 H 3.388285 7.770980 4.647649 6.937097 6.028660 43 H 2.134573 7.861059 3.941257 6.556686 4.534350 44 H 2.800193 5.165190 2.693360 3.631609 2.579423 45 H 4.099314 4.605135 3.798215 2.526679 3.094744 46 H 4.288230 7.320811 6.178256 2.622833 3.062951 47 H 4.441880 8.546473 6.759159 3.892467 2.514695 48 H 3.111371 7.776531 5.647424 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304470 0.000000 38 H 4.709014 2.464095 0.000000 39 H 6.294619 4.960210 4.302439 0.000000 40 H 4.753943 4.298274 4.959764 2.479107 0.000000 41 H 8.256800 8.866061 10.171234 7.448355 5.534995 42 H 11.070794 12.231099 13.937445 11.670285 9.564890 43 H 9.656350 11.097772 13.092258 11.580591 9.260350 44 H 5.955221 7.009435 8.973305 8.261373 6.070355 45 H 4.829202 5.475364 7.278131 6.601158 4.538535 46 H 5.804310 6.860679 8.437838 6.352992 4.008962 47 H 5.388539 6.968577 8.867187 7.527323 5.132952 48 H 6.710728 8.105304 9.917946 8.070462 5.680419 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485549 5.967391 4.507336 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522394 6.479081 6.126362 4.755358 4.377984 47 H 4.895802 6.910308 6.019844 4.914844 4.848754 48 H 3.518345 5.183177 4.621489 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865549681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000049 -0.000006 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2274 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2773 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000149 -0.000002896 -0.000001187 2 9 -0.000001020 -0.000001299 -0.000000268 3 9 0.000001048 0.000002817 0.000000834 4 8 0.000000364 0.000000813 0.000000298 5 7 -0.000001956 0.000000628 0.000000867 6 7 -0.000002065 0.000001557 0.000001181 7 7 -0.000002724 0.000002118 0.000001589 8 7 0.000000508 -0.000000851 -0.000000773 9 7 0.000001288 0.000001236 0.000000156 10 6 -0.000002621 0.000002150 0.000001656 11 6 -0.000002600 0.000001185 0.000001169 12 6 -0.000001459 -0.000000305 0.000000262 13 6 -0.000000083 0.000000044 -0.000000087 14 6 0.000000526 -0.000001122 -0.000000567 15 6 0.000001836 -0.000000875 -0.000000864 16 6 0.000000500 -0.000001528 -0.000000694 17 6 0.000000006 -0.000002520 -0.000001037 18 6 0.000000428 -0.000001463 -0.000000749 19 6 0.000000958 0.000000947 -0.000000159 20 6 0.000000678 -0.000000914 -0.000000496 21 6 0.000000209 -0.000001424 -0.000000471 22 6 0.000000548 -0.000000937 -0.000000513 23 6 0.000001021 0.000000184 -0.000000050 24 6 0.000001364 0.000000739 0.000000106 25 6 0.000001313 0.000000164 -0.000000311 26 6 0.000000010 0.000000374 0.000000088 27 6 0.000000325 0.000001493 0.000000565 28 6 0.000000513 0.000001751 0.000000687 29 6 0.000000072 0.000001144 0.000000377 30 6 -0.000000527 0.000000095 0.000000169 31 6 -0.000000276 -0.000000446 0.000000126 32 1 -0.000002782 0.000002921 0.000001940 33 1 -0.000002553 0.000000779 0.000000980 34 1 0.000000528 0.000000573 0.000000037 35 1 0.000000122 -0.000001749 -0.000000727 36 1 0.000000053 -0.000003224 -0.000001313 37 1 -0.000000280 -0.000002210 -0.000000847 38 1 0.000000046 -0.000001237 -0.000000567 39 1 0.000001808 0.000001594 0.000000133 40 1 0.000001507 0.000000601 -0.000000191 41 1 0.000000835 0.000002007 0.000000554 42 1 0.000000098 0.000001447 0.000000537 43 1 -0.000000842 -0.000000477 0.000000003 44 1 -0.000001792 -0.000000901 0.000000160 45 1 -0.000001436 -0.000000525 0.000000131 46 1 0.000002194 -0.000000192 -0.000000703 47 1 0.000002251 -0.000001624 -0.000001280 48 1 0.000001909 -0.000000643 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003224 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000055 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -3.55D-11 DEPred=-3.76D-11 R= 9.43D-01 Trust test= 9.43D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.66414377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61345 0.38655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 -0.00000 0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D98 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D99 3.13784 0.00000 0.00000 -0.00000 0.00000 3.13784 D100 0.00420 -0.00000 -0.00000 0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 0.00000 0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 -0.00000 0.00000 0.02611 D103 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 -0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 -0.00000 0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.175117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962955 7.948351 6.665665 2 9 0 -2.010533 10.803481 2.889452 3 9 0 2.351592 9.527639 -0.056465 4 8 0 1.107008 8.410748 4.443515 5 7 0 1.133749 11.171709 5.057063 6 7 0 2.183330 10.902731 5.859239 7 7 0 2.699752 12.558018 4.411439 8 7 0 -0.483231 7.355964 6.490845 9 7 0 3.712831 4.223716 12.038441 10 6 0 3.095135 11.758173 5.437198 11 6 0 1.460174 12.154681 4.198890 12 6 0 -0.086824 10.393314 5.138221 13 6 0 -0.044896 9.172985 4.183264 14 6 0 -1.330327 8.308394 4.366561 15 6 0 -1.303928 7.079807 3.447405 16 6 0 -1.463449 7.861287 5.799193 17 6 0 -2.194607 7.256449 8.036328 18 6 0 -0.876036 7.013194 7.769895 19 6 0 2.938073 4.697164 11.319806 20 6 0 0.107407 6.424093 8.696805 21 6 0 -0.143054 6.371256 10.074293 22 6 0 0.779551 5.802782 10.938206 23 6 0 1.975698 5.284862 10.427229 24 6 0 2.242338 5.339663 9.054883 25 6 0 1.310081 5.907230 8.199056 26 6 0 0.061692 9.664238 2.744579 27 6 0 1.175941 9.352365 1.966556 28 6 0 1.266824 9.841251 0.672426 29 6 0 0.287972 10.639836 0.103556 30 6 0 -0.828561 10.956981 0.870730 31 6 0 -0.919293 10.467342 2.162862 32 1 0 4.075993 11.811351 5.887877 33 1 0 0.771416 12.538889 3.458842 34 1 0 0.972242 7.973978 5.304243 35 1 0 -2.195428 8.928853 4.119158 36 1 0 -2.751085 7.052182 8.938970 37 1 0 -1.057153 6.791621 10.479505 38 1 0 0.584288 5.765018 12.003816 39 1 0 3.171263 4.936947 8.667225 40 1 0 1.505698 5.947123 7.133795 41 1 0 1.965949 8.735303 2.374564 42 1 0 0.401516 11.001102 -0.911392 43 1 0 -1.627584 11.577874 0.483146 44 1 0 -0.935376 11.038216 4.904198 45 1 0 -0.170935 10.053473 6.171983 46 1 0 -0.416192 6.479064 3.655992 47 1 0 -2.191965 6.465900 3.611677 48 1 0 -1.283460 7.386411 2.399225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828939 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660081 4.226031 4.800651 0.000000 5 N 5.455330 3.836748 5.507656 2.828439 0.000000 6 N 5.988566 5.139841 6.075750 3.061490 1.348130 7 N 7.641781 5.251821 5.409859 4.442715 2.188846 8 N 2.555487 5.214217 7.457859 2.798748 4.385233 9 N 9.343754 12.639391 13.276721 9.055631 10.181646 10 C 7.261151 5.785351 5.975656 4.018123 2.082180 11 C 6.583484 3.947933 5.079766 3.768502 1.345083 12 C 4.072229 2.987617 5.803450 2.416282 1.449926 13 C 4.022078 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882707 2.440697 3.840188 15 C 3.723431 3.830973 5.624217 2.928523 5.027617 16 C 1.734033 4.174015 7.184706 2.957536 4.272598 17 C 1.716917 6.253451 9.556125 5.014117 5.939970 18 C 2.539502 6.282681 8.831304 4.117090 5.356486 19 C 8.188612 11.525913 12.373236 8.026636 9.186799 20 C 3.984472 7.575623 9.554481 4.799633 6.069676 21 C 4.696574 8.646041 10.900379 6.117830 7.060253 22 C 6.071608 9.877955 11.714463 7.006406 7.971116 23 C 6.755282 10.156933 11.315931 6.806661 8.012649 24 C 6.293544 9.271071 10.028347 5.655551 7.157115 25 C 4.977580 7.949317 9.074455 4.518067 6.133348 26 C 5.240961 2.369173 3.620518 2.355908 2.961310 27 C 6.417424 3.620924 2.346378 2.650796 3.586506 28 C 7.575818 4.072120 1.344007 4.036458 4.583980 29 C 7.802172 3.615401 2.349706 4.947211 5.053263 30 C 6.869407 2.344324 3.607781 4.795260 4.628407 31 C 5.549513 1.353413 4.062899 3.679245 3.617667 32 H 8.066877 6.859456 6.597279 4.739742 3.123490 33 H 6.730696 3.327925 4.891009 4.257200 2.134192 34 H 4.164121 4.768044 5.749230 0.974567 3.211334 35 H 2.834639 2.249576 6.202399 3.358529 4.122316 36 H 2.452738 7.156628 10.634051 6.077804 6.865249 37 H 4.417633 8.637874 11.406665 6.613497 7.306717 38 H 6.770948 10.732699 12.756608 8.026910 8.819955 39 H 7.120634 9.728818 9.891869 5.845355 7.487122 40 H 4.918629 7.345920 8.076848 3.669607 5.634489 41 H 6.582319 4.511638 2.585811 2.263553 3.718122 42 H 8.834633 4.505934 2.589362 5.990215 6.015623 43 H 7.292474 2.556686 4.508712 5.761354 5.358231 44 H 4.094033 2.295705 6.139558 3.359635 2.079055 45 H 3.531378 3.836879 6.740415 2.705417 2.048341 46 H 4.207485 4.672268 5.544075 2.582969 5.136753 47 H 3.481225 4.401038 6.593438 3.918879 5.940889 48 H 4.619414 3.527793 4.881483 3.307978 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482079 6.443344 0.000000 9 N 9.226655 11.342755 7.628482 0.000000 10 C 1.319579 1.359508 5.770123 10.036234 0.000000 11 C 2.201611 1.320761 5.661941 11.376873 2.088952 12 C 2.435769 3.602661 3.348466 10.005716 3.475211 13 C 3.281144 4.363898 2.969619 10.015967 4.256212 14 C 4.615675 5.856864 2.477353 10.048671 5.712438 15 C 5.708998 6.853438 3.164227 10.350412 6.722956 16 C 4.748998 6.427860 1.301753 8.885607 6.008115 17 C 6.099297 8.074726 2.308079 7.753206 7.416358 18 C 5.304604 7.403416 1.381216 6.859984 6.612602 19 C 8.300391 10.467825 6.487943 1.157946 9.191714 20 C 5.693807 7.918943 2.466475 5.385840 6.928489 21 C 6.611581 8.855816 3.731818 4.830907 7.810723 22 C 7.333211 9.587444 4.877090 3.508290 8.431471 23 C 7.243625 9.466403 5.082413 2.596086 8.249686 24 C 6.415867 8.595083 4.250705 3.508462 7.417019 25 C 5.585011 7.778831 2.869283 4.832008 6.711767 26 C 3.966902 4.255789 4.433912 11.371278 4.564705 27 C 4.309460 4.309949 5.216096 11.583683 4.638596 28 C 5.373058 4.838835 6.564552 12.912240 5.451639 29 C 6.065425 5.296599 7.223298 13.976328 6.130137 30 C 5.827491 5.248707 6.683731 13.808652 6.073708 31 C 4.845517 4.745999 5.348108 12.568472 5.338834 32 H 2.099663 2.152073 6.403168 9.774126 1.080750 33 H 3.229925 2.150880 6.134321 12.304615 3.150092 34 H 3.217506 4.979438 1.976960 8.180753 4.341023 35 H 5.108580 6.100741 3.321219 10.943531 6.142665 36 H 6.975666 8.973538 3.350934 7.706436 8.281730 37 H 6.982036 9.175353 4.069064 5.637124 8.205669 38 H 8.167549 10.405010 5.836399 3.487778 9.238113 39 H 6.667187 8.741554 4.893220 3.488135 7.547715 40 H 5.161563 7.248512 2.520725 5.647753 6.258838 41 H 4.109496 4.393230 4.984458 10.807244 4.448879 42 H 7.001855 6.003199 8.298368 14.986525 6.937819 43 H 6.624292 5.926044 7.431454 14.701310 6.846839 44 H 3.264474 3.970739 4.034956 10.905993 4.128856 45 H 2.522223 4.196797 2.734183 9.137015 3.756744 46 H 5.583962 6.872662 2.968137 9.612537 6.585673 47 H 6.624214 7.853816 3.464332 10.531114 7.700267 48 H 6.029496 6.830849 4.169250 11.308406 6.893016 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340059 1.550130 0.000000 14 C 4.754886 2.547283 1.559951 0.000000 15 C 5.827465 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956880 2.518744 1.506673 2.483358 17 C 7.216373 4.762530 4.810454 3.914174 4.677898 18 C 6.681680 4.355890 4.268421 3.669688 4.344128 19 C 10.416631 8.933539 8.936516 8.922323 9.254526 20 C 7.409512 5.334413 5.286933 4.936465 5.475220 21 C 8.398733 6.367489 6.524074 6.143315 6.765006 22 C 9.285917 7.447376 7.593894 7.342765 7.879326 23 C 9.287217 7.637008 7.628067 7.536794 7.918063 24 C 8.404578 6.804750 6.607456 6.599824 6.859148 25 C 7.419873 5.607585 5.350487 5.236924 5.548528 26 C 3.205165 2.506618 1.523976 2.531176 3.006354 27 C 3.594034 3.568979 2.537009 3.623711 3.675212 28 C 4.222001 4.698986 3.806990 4.768803 4.683465 29 C 4.521126 5.054612 4.348157 5.121301 5.137050 30 C 4.213009 4.367994 3.843130 4.414477 4.679498 31 C 3.557301 3.090509 2.553811 3.112280 3.643266 32 H 3.132580 4.461150 5.181544 6.619169 7.568815 33 H 1.081515 2.856638 3.538427 4.810235 5.840271 34 H 4.351800 2.646199 1.931005 2.508567 3.070560 35 H 4.876038 2.762126 2.165293 1.092967 2.159861 36 H 8.138708 5.719015 5.868390 4.950106 5.679112 37 H 8.633973 6.514833 6.807218 6.304230 7.042328 38 H 10.124814 8.307100 8.554014 8.274188 8.860373 39 H 8.659650 7.269178 6.956552 7.080021 7.201785 40 H 6.866551 5.127091 4.638552 4.612616 4.771420 41 H 3.908467 3.821083 2.739791 3.875015 3.818867 42 H 5.344762 6.099647 5.431097 6.173065 6.106079 43 H 4.865563 5.044487 4.688204 5.085151 5.396683 44 H 2.735437 1.091195 2.189015 2.810154 4.234038 45 H 3.311901 1.091434 2.178565 2.765690 4.189235 46 H 6.002342 4.198433 2.770033 2.164948 1.092005 47 H 6.785660 4.710259 3.502132 2.169575 1.092006 48 H 5.788153 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535413 1.474233 4.227893 0.000000 21 C 4.715942 3.024192 2.501918 3.721187 1.401069 22 C 5.973102 4.402233 3.774157 2.455041 2.421091 23 C 6.315411 5.195673 4.263912 1.438140 2.789754 24 C 5.539943 4.939434 3.765124 2.454939 2.421185 25 C 4.155737 3.758951 2.487257 3.722055 1.400474 26 C 3.861004 6.236260 5.758573 10.318910 6.777140 27 C 4.886594 7.252282 6.584913 10.595248 7.417061 28 C 6.136644 8.537550 7.934975 11.942420 8.798402 29 C 6.574808 8.974374 8.560386 12.966983 9.573350 30 C 5.854584 8.179597 7.946961 12.749746 9.092335 31 C 4.506720 6.814239 6.585729 11.490163 7.752057 32 H 6.804137 8.042599 7.147510 9.022881 7.256879 33 H 5.687867 7.593078 7.199485 11.312905 8.078855 34 H 2.488025 4.243592 3.227799 7.126640 3.828781 35 H 2.120851 4.259244 4.328790 9.803538 5.703659 36 H 3.488675 1.079887 2.209992 6.601592 2.936685 37 H 4.818152 2.734773 2.724681 4.588538 2.160856 38 H 6.861845 5.068292 4.649363 2.673666 3.405601 39 H 6.185300 5.879684 4.636447 2.673585 3.405832 40 H 3.776377 4.027550 2.685850 4.597475 2.150748 41 H 4.924709 7.180028 6.336571 9.862502 6.983309 42 H 7.639927 10.041114 9.638480 13.991996 10.646735 43 H 6.488475 8.720480 8.631213 13.624338 9.850677 44 H 3.342567 5.069286 4.941310 9.816954 6.063118 45 H 2.572012 3.923566 3.506250 8.053326 4.429966 46 H 2.756918 4.791078 4.173841 8.553379 5.068232 47 H 2.695008 4.494720 4.395677 9.426609 5.580985 48 H 3.437686 5.711743 5.399016 10.228888 6.520742 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038056 9.086346 9.047954 7.954690 6.739800 27 C 8.738544 9.656457 9.421634 8.214826 7.122570 28 C 10.120460 11.042324 10.789781 9.564597 8.492853 29 C 10.854591 11.875537 11.751698 10.584784 9.432889 30 C 10.305549 11.423916 11.461391 10.390623 9.153040 31 C 8.942661 10.082204 10.175403 9.153630 7.886721 32 H 8.057361 8.513240 8.222653 7.434713 6.917403 33 H 9.090662 10.065589 10.130628 9.236241 8.169376 34 H 5.154220 6.040924 5.872245 4.756056 3.572888 35 H 6.798321 8.069835 8.394566 7.545690 6.169633 36 H 2.924798 4.245390 5.261257 5.280193 4.283860 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326009 9.129248 8.760768 7.498895 6.507908 42 H 11.933871 12.945208 12.795225 11.608926 10.477275 43 H 11.013754 12.184180 12.307332 11.285665 10.016054 44 H 7.009862 8.170679 8.489954 7.733018 6.498092 45 H 5.365400 6.456677 6.742018 6.029511 4.847037 46 H 6.425014 7.410654 7.279898 6.124871 4.893510 47 H 6.780294 7.933956 8.075644 7.110552 5.798317 48 H 7.825453 8.926258 8.915575 7.805012 6.523225 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532180 5.462020 6.242888 7.012840 7.067981 33 H 3.045899 3.541821 3.909834 3.885624 3.429385 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022336 4.969871 5.021931 4.066191 36 H 7.287319 8.326280 9.605116 10.008580 9.167335 37 H 8.326634 9.165939 10.529954 11.148025 10.475258 38 H 10.060342 10.675472 12.061589 12.863431 12.365202 39 H 8.191120 8.268990 9.570575 10.685165 10.631309 40 H 5.930204 6.197159 7.547887 8.539829 8.353049 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991177 4.918364 4.970055 4.035699 45 H 3.457270 4.471157 5.688349 6.113937 5.417756 46 H 3.347294 3.693906 4.799845 5.516128 5.289562 47 H 4.007517 4.730845 5.656449 5.989887 5.435206 48 H 2.667807 3.178180 3.938530 4.280686 3.910524 31 32 33 34 35 31 C 0.000000 32 H 6.374557 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434302 4.969841 4.927905 0.000000 35 H 2.796884 7.125157 4.719167 3.514306 0.000000 36 H 7.806049 8.863851 8.517263 5.284328 5.202041 37 H 9.093761 8.522320 9.255510 5.683288 6.805693 38 H 11.009858 9.281964 10.905821 7.065005 8.938932 39 H 9.467030 7.469990 9.522397 5.036755 8.088362 40 H 7.143048 6.522875 7.582601 2.782082 5.628240 41 H 3.371854 5.124228 4.131566 3.185919 4.516428 42 H 3.388285 7.770993 4.647640 6.937097 6.028661 43 H 2.134573 7.861069 3.941258 6.556686 4.534351 44 H 2.800192 5.165189 2.693364 3.631611 2.579424 45 H 4.099314 4.605132 3.798217 2.526683 3.094742 46 H 4.288228 7.320813 6.178249 2.622832 3.062951 47 H 4.441880 8.546475 6.759156 3.892466 2.514695 48 H 3.111369 7.776536 5.647418 3.724587 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304463 0.000000 38 H 4.709011 2.464095 0.000000 39 H 6.294623 4.960210 4.302439 0.000000 40 H 4.753947 4.298274 4.959764 2.479107 0.000000 41 H 8.256799 8.866065 10.171237 7.448347 5.534985 42 H 11.070794 12.231107 13.937452 11.670278 9.564882 43 H 9.656350 11.097784 13.092269 11.580587 9.260343 44 H 5.955220 7.009455 8.973326 8.261377 6.070353 45 H 4.829196 5.475383 7.278151 6.601164 4.538534 46 H 5.804312 6.860674 8.437831 6.352985 4.008957 47 H 5.388542 6.968569 8.867176 7.527316 5.132948 48 H 6.710729 8.105302 9.917941 8.070456 5.680414 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485548 5.967389 4.507336 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479079 6.126359 4.755358 4.377985 47 H 4.895803 6.910308 6.019843 4.914845 4.848753 48 H 3.518348 5.183176 4.621487 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864607244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000019 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3269. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3077 1621. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3269. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3027 2461. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 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 0.000000022 -0.000002921 -0.000001223 2 9 -0.000000964 -0.000001322 -0.000000252 3 9 0.000000964 0.000002815 0.000000903 4 8 0.000000462 0.000000832 0.000000195 5 7 -0.000001955 0.000000728 0.000000736 6 7 -0.000002048 0.000001339 0.000001142 7 7 -0.000002936 0.000002098 0.000001644 8 7 0.000000681 -0.000000933 -0.000000347 9 7 0.000001312 0.000001282 0.000000185 10 6 -0.000002546 0.000002233 0.000001559 11 6 -0.000002515 0.000001244 0.000001284 12 6 -0.000001362 -0.000000266 0.000000241 13 6 -0.000000134 -0.000000051 0.000000134 14 6 0.000000579 -0.000001086 -0.000000618 15 6 0.000001810 -0.000000879 -0.000000843 16 6 0.000000332 -0.000001459 -0.000000726 17 6 0.000000253 -0.000002625 -0.000001158 18 6 0.000000478 -0.000001463 -0.000000735 19 6 0.000001163 0.000000770 0.000000032 20 6 0.000000564 -0.000000865 -0.000000535 21 6 0.000000197 -0.000001361 -0.000000716 22 6 0.000000381 -0.000000809 -0.000000432 23 6 0.000000985 0.000000234 -0.000000161 24 6 0.000001355 0.000000742 -0.000000138 25 6 0.000001179 0.000000166 -0.000000232 26 6 -0.000000076 0.000000356 0.000000198 27 6 0.000000600 0.000001388 0.000000357 28 6 0.000000493 0.000001827 0.000000537 29 6 0.000000048 0.000001122 0.000000497 30 6 -0.000000379 0.000000061 0.000000123 31 6 -0.000000612 -0.000000183 -0.000000059 32 1 -0.000002758 0.000002884 0.000001937 33 1 -0.000002556 0.000000801 0.000001038 34 1 0.000000449 0.000000542 0.000000106 35 1 0.000000101 -0.000001700 -0.000000757 36 1 0.000000046 -0.000003237 -0.000001342 37 1 -0.000000238 -0.000002197 -0.000000829 38 1 0.000000076 -0.000001205 -0.000000500 39 1 0.000001819 0.000001554 0.000000146 40 1 0.000001504 0.000000551 -0.000000177 41 1 0.000000840 0.000001962 0.000000594 42 1 0.000000104 0.000001440 0.000000585 43 1 -0.000000803 -0.000000489 0.000000048 44 1 -0.000001852 -0.000000893 0.000000128 45 1 -0.000001462 -0.000000584 0.000000183 46 1 0.000002239 -0.000000211 -0.000000686 47 1 0.000002243 -0.000001617 -0.000001270 48 1 0.000001913 -0.000000616 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003237 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000044 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -5.05D-11 DEPred=-1.18D-11 R= 4.30D+00 Trust test= 4.30D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.73825778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.798471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962967 7.948308 6.665644 2 9 0 -2.010525 10.803494 2.889469 3 9 0 2.351585 9.527649 -0.056470 4 8 0 1.107006 8.410730 4.443504 5 7 0 1.133757 11.171692 5.057070 6 7 0 2.183349 10.902697 5.859225 7 7 0 2.699749 12.558016 4.411453 8 7 0 -0.483233 7.355958 6.490839 9 7 0 3.712841 4.223773 12.038460 10 6 0 3.095148 11.758148 5.437188 11 6 0 1.460168 12.154684 4.198915 12 6 0 -0.086816 10.393296 5.138230 13 6 0 -0.044895 9.172975 4.183262 14 6 0 -1.330329 8.308388 4.366553 15 6 0 -1.303935 7.079806 3.447389 16 6 0 -1.463454 7.861271 5.799183 17 6 0 -2.194618 7.256411 8.036309 18 6 0 -0.876042 7.013178 7.769885 19 6 0 2.938079 4.697207 11.319820 20 6 0 0.107404 6.424091 8.696801 21 6 0 -0.143047 6.371288 10.074291 22 6 0 0.779561 5.802829 10.938210 23 6 0 1.975701 5.284889 10.427237 24 6 0 2.242331 5.339656 9.054887 25 6 0 1.310070 5.907208 8.199054 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175938 9.352366 1.966552 28 6 0 1.266821 9.841261 0.672426 29 6 0 0.287972 10.639858 0.103565 30 6 0 -0.828557 10.957003 0.870745 31 6 0 -0.919289 10.467354 2.162873 32 1 0 4.076013 11.811316 5.887853 33 1 0 0.771397 12.538909 3.458887 34 1 0 0.972243 7.973961 5.304233 35 1 0 -2.195427 8.928853 4.119155 36 1 0 -2.751099 7.052130 8.938946 37 1 0 -1.057140 6.791671 10.479501 38 1 0 0.584307 5.765093 12.003824 39 1 0 3.171250 4.936924 8.667232 40 1 0 1.505679 5.947075 7.133791 41 1 0 1.965943 8.735295 2.374554 42 1 0 0.401516 11.001132 -0.911379 43 1 0 -1.627577 11.577905 0.483169 44 1 0 -0.935369 11.038200 4.904216 45 1 0 -0.170922 10.053446 6.171989 46 1 0 -0.416202 6.479059 3.655973 47 1 0 -2.191975 6.465903 3.611656 48 1 0 -1.283464 7.386418 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828947 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660088 4.226032 4.800651 0.000000 5 N 5.455351 3.836740 5.507656 2.828444 0.000000 6 N 5.988597 5.139832 6.075731 3.061483 1.348130 7 N 7.641801 5.251805 5.409869 4.442729 2.188846 8 N 2.555487 5.214210 7.457861 2.798746 4.385222 9 N 9.343753 12.639371 13.276726 9.055625 10.181604 10 C 7.261180 5.785337 5.975641 4.018125 2.082180 11 C 6.583500 3.947920 5.079787 3.768520 1.345083 12 C 4.072247 2.987615 5.803452 2.416283 1.449926 13 C 4.022086 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978254 5.882705 2.440696 3.840188 15 C 3.723419 3.830978 5.624214 2.928522 5.027618 16 C 1.734033 4.174015 7.184706 2.957538 4.272601 17 C 1.716917 6.253451 9.556127 5.014122 5.939981 18 C 2.539502 6.282675 8.831306 4.117091 5.356482 19 C 8.188611 11.525894 12.373242 8.026631 9.186761 20 C 3.984471 7.575612 9.554484 4.799632 6.069659 21 C 4.696574 8.646016 10.900372 6.117819 7.060213 22 C 6.071608 9.877928 11.714459 7.006395 7.971070 23 C 6.755281 10.156916 11.315936 6.806656 8.012616 24 C 6.293542 9.271067 10.028363 5.655556 7.157103 25 C 4.977578 7.949318 9.074471 4.518076 6.133347 26 C 5.240965 2.369173 3.620518 2.355908 2.961308 27 C 6.417427 3.620924 2.346378 2.650796 3.586507 28 C 7.575819 4.072120 1.344007 4.036458 4.583979 29 C 7.802174 3.615401 2.349706 4.947211 5.053258 30 C 6.869411 2.344325 3.607781 4.795260 4.628400 31 C 5.549518 1.353413 4.062898 3.679246 3.617660 32 H 8.066909 6.859442 6.597254 4.739740 3.123490 33 H 6.730704 3.327911 4.891055 4.257225 2.134192 34 H 4.164129 4.768044 5.749232 0.974567 3.211333 35 H 2.834642 2.249577 6.202396 3.358529 4.122315 36 H 2.452739 7.156631 10.634053 6.077809 6.865264 37 H 4.417634 8.637838 11.406649 6.613481 7.306665 38 H 6.770948 10.732665 12.756597 8.026894 8.819897 39 H 7.120632 9.728822 9.891895 5.845366 7.487121 40 H 4.918627 7.345935 8.076875 3.669629 5.634511 41 H 6.582321 4.511638 2.585811 2.263553 3.718126 42 H 8.834634 4.505935 2.589361 5.990215 6.015618 43 H 7.292478 2.556685 4.508712 5.761354 5.358222 44 H 4.094046 2.295703 6.139563 3.359636 2.079054 45 H 3.531404 3.836880 6.740415 2.705416 2.048342 46 H 4.207472 4.672273 5.544076 2.582967 5.136755 47 H 3.481206 4.401043 6.593435 3.918878 5.940890 48 H 4.619404 3.527801 4.881478 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482070 6.443340 0.000000 9 N 9.226610 11.342716 7.628481 0.000000 10 C 1.319579 1.359508 5.770119 10.036192 0.000000 11 C 2.201611 1.320761 5.661934 11.376835 2.088952 12 C 2.435770 3.602660 3.348450 10.005678 3.475211 13 C 3.281137 4.363902 2.969613 10.015953 4.256209 14 C 4.615674 5.856866 2.477354 10.048672 5.712438 15 C 5.708992 6.853443 3.164237 10.350434 6.722954 16 C 4.749005 6.427866 1.301753 8.885607 6.008123 17 C 6.099319 8.074740 2.308079 7.753205 7.416380 18 C 5.304607 7.403416 1.381215 6.859983 6.612607 19 C 8.300351 10.467791 6.487942 1.157946 9.191677 20 C 5.693795 7.918933 2.466475 5.385839 6.928482 21 C 6.611548 8.855779 3.731813 4.830907 7.810691 22 C 7.333169 9.587400 4.877087 3.508290 8.431430 23 C 7.243592 9.466376 5.082412 2.596086 8.249657 24 C 6.415853 8.595082 4.250708 3.508462 7.417014 25 C 5.585009 7.778842 2.869288 4.832008 6.711774 26 C 3.966889 4.255789 4.433909 11.371268 4.564694 27 C 4.309443 4.309957 5.216096 11.583681 4.638584 28 C 5.373039 4.838839 6.564552 12.912240 5.451623 29 C 6.065406 5.296593 7.223297 13.976323 6.130118 30 C 5.827474 5.248694 6.683728 13.808640 6.073688 31 C 4.845503 4.745989 5.348104 12.568458 5.338819 32 H 2.099663 2.152073 6.403166 9.774082 1.080750 33 H 3.229925 2.150880 6.134314 12.304579 3.150092 34 H 3.217497 4.979447 1.976960 8.180746 4.341022 35 H 5.108579 6.100738 3.321218 10.943528 6.142663 36 H 6.975696 8.973556 3.350934 7.706433 8.281758 37 H 6.981995 9.175301 4.069055 5.637125 8.205626 38 H 8.167497 10.404950 5.836394 3.487778 9.238059 39 H 6.667181 8.741568 4.893226 3.488135 7.547720 40 H 5.161584 7.248549 2.520736 5.647753 6.258869 41 H 4.109480 4.393247 4.984459 10.807246 4.448873 42 H 7.001835 6.003191 8.298368 14.986521 6.937797 43 H 6.624276 5.926026 7.431450 14.701295 6.846818 44 H 3.264477 3.970735 4.034936 10.905949 4.128856 45 H 2.522229 4.196797 2.734162 9.136968 3.756748 46 H 5.583955 6.872672 2.968149 9.612565 6.585673 47 H 6.624211 7.853820 3.464345 10.531146 7.700266 48 H 6.029486 6.830851 4.169258 11.308426 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827473 3.914017 2.551087 1.534592 0.000000 16 C 5.435238 2.956880 2.518745 1.506673 2.483358 17 C 7.216380 4.762535 4.810457 3.914174 4.677894 18 C 6.681676 4.355879 4.268418 3.669688 4.344134 19 C 10.416596 8.933503 8.936503 8.922323 9.254547 20 C 7.409497 5.334392 5.286926 4.936466 5.475232 21 C 8.398691 6.367449 6.524055 6.143310 6.765019 22 C 9.285871 7.447333 7.593875 7.342761 7.879342 23 C 9.287188 7.636975 7.628056 7.536794 7.918082 24 C 8.404574 6.804734 6.607455 6.599829 6.859166 25 C 7.419879 5.607577 5.350490 5.236930 5.548543 26 C 3.205173 2.506618 1.523976 2.531176 3.006355 27 C 3.594053 3.568980 2.537009 3.623709 3.675211 28 C 4.222018 4.698987 3.806990 4.768801 4.683464 29 C 4.521132 5.054613 4.348158 5.121301 5.137051 30 C 4.213005 4.367994 3.843130 4.414477 4.679501 31 C 3.557297 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181540 6.619168 7.568810 33 H 1.081515 2.856638 3.538441 4.810241 5.840286 34 H 4.351809 2.646194 1.931004 2.508569 3.070564 35 H 4.876035 2.762127 2.165293 1.092967 2.159861 36 H 8.138717 5.719024 5.868395 4.950106 5.679107 37 H 8.633916 6.514783 6.807192 6.304220 7.042338 38 H 10.124752 8.307048 8.553989 8.274181 8.860389 39 H 8.659661 7.269171 6.956558 7.080030 7.201804 40 H 6.866584 5.127103 4.638569 4.612629 4.771432 41 H 3.908494 3.821085 2.739791 3.875013 3.818864 42 H 5.344767 6.099648 5.431097 6.173065 6.106080 43 H 4.865553 5.044486 4.688204 5.085152 5.396687 44 H 2.735431 1.091195 2.189014 2.810151 4.234036 45 H 3.311899 1.091434 2.178565 2.765691 4.189235 46 H 6.002356 4.198432 2.770034 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788162 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401068 22 C 5.973098 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155741 3.758946 2.487256 3.722055 1.400474 26 C 3.861005 6.236262 5.758572 10.318901 6.777136 27 C 4.886595 7.252284 6.584914 10.595247 7.417062 28 C 6.136644 8.537552 7.934976 11.942420 8.798403 29 C 6.574808 8.974375 8.560385 12.966979 9.573348 30 C 5.854584 8.179597 7.946958 12.749736 9.092330 31 C 4.506720 6.814240 6.585725 11.490150 7.752050 32 H 6.804146 8.042626 7.147519 9.022844 7.256876 33 H 5.687868 7.593077 7.199476 11.312872 8.078838 34 H 2.488030 4.243599 3.227801 7.126635 3.828781 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818144 2.734780 2.724680 4.588539 2.160855 38 H 6.861840 5.068296 4.649363 2.673666 3.405600 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776384 4.027543 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336573 9.862504 6.983312 42 H 7.639927 10.041114 9.638479 13.991993 10.646733 43 H 6.488475 8.720480 8.631209 13.624325 9.850670 44 H 3.342562 5.069285 4.941294 9.816913 6.063092 45 H 2.572013 3.923575 3.506237 8.053282 4.429939 46 H 2.756918 4.791074 4.173847 8.553405 5.068247 47 H 2.695008 4.494715 4.395686 9.426639 5.581002 48 H 3.437686 5.711740 5.399021 10.228907 6.520753 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038040 9.086329 9.047946 7.954694 6.739807 27 C 8.738533 9.656447 9.421633 8.214836 7.122582 28 C 10.120450 11.042314 10.789781 9.564608 8.492866 29 C 10.854577 11.875523 11.751694 10.584792 9.432900 30 C 10.305530 11.423896 11.461382 10.390627 9.153047 31 C 8.942641 10.082183 10.175392 9.153632 7.886726 32 H 8.057334 8.513203 8.222626 7.434708 6.917412 33 H 9.090617 10.065541 10.130600 9.236239 8.169382 34 H 5.154210 6.040914 5.872241 4.756059 3.572896 35 H 6.798312 8.069826 8.394563 7.545693 6.169637 36 H 2.924805 4.245394 5.261253 5.280185 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129243 8.760771 7.498907 6.507922 42 H 11.933857 12.945194 12.795222 11.608935 10.477286 43 H 11.013732 12.184158 12.307321 11.285667 10.016060 44 H 7.009816 8.170630 8.489916 7.732998 6.498080 45 H 5.365354 6.456627 6.741977 6.029486 4.847022 46 H 6.425031 7.410676 7.279921 6.124892 4.893528 47 H 6.780317 7.933983 8.075671 7.110574 5.798334 48 H 7.825464 8.926272 8.915592 7.805029 6.523240 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532166 5.462002 6.242864 7.012813 7.067957 33 H 3.045922 3.541860 3.909874 3.885651 3.429396 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743143 4.022333 4.969868 5.021929 4.066189 36 H 7.287323 8.326283 9.605118 10.008582 9.167337 37 H 8.326609 9.165919 10.529934 11.148000 10.475229 38 H 10.060320 10.675456 12.061573 12.863409 12.365175 39 H 8.191132 8.269008 9.570596 10.685183 10.631322 40 H 5.930225 6.197184 7.547912 8.539853 8.353070 41 H 2.150819 1.082289 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991181 4.918368 4.970059 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693907 4.799847 5.516132 5.289567 47 H 4.007517 4.730843 5.656447 5.989887 5.435208 48 H 2.667808 3.178177 3.938528 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374539 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969839 4.927919 0.000000 35 H 2.796882 7.125155 4.719164 3.514308 0.000000 36 H 7.806052 8.863886 8.517263 5.284334 5.202043 37 H 9.093730 8.522284 9.255447 5.683274 6.805677 38 H 11.009830 9.281914 10.905756 7.064992 8.938920 39 H 9.467040 7.469995 9.522412 5.036764 8.088369 40 H 7.143067 6.522906 7.582636 2.782104 5.628251 41 H 3.371854 5.124214 4.131609 3.185921 4.516425 42 H 3.388285 7.770964 4.647666 6.937098 6.028659 43 H 2.134573 7.861044 3.941257 6.556686 4.534349 44 H 2.800193 5.165191 2.693354 3.631605 2.579421 45 H 4.099314 4.605138 3.798212 2.526674 3.094747 46 H 4.288233 7.320809 6.178270 2.622836 3.062951 47 H 4.441882 8.546472 6.759166 3.892471 2.514695 48 H 3.111373 7.776525 5.647436 3.724590 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304483 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753934 4.298274 4.959765 2.479107 0.000000 41 H 8.256802 8.866051 10.171227 7.448368 5.535012 42 H 11.070796 12.231082 13.937431 11.670297 9.564906 43 H 9.656351 11.097751 13.092238 11.580598 9.260362 44 H 5.955223 7.009396 8.973266 8.261367 6.070360 45 H 4.829210 5.475328 7.278093 6.601147 4.538539 46 H 5.804305 6.860689 8.437853 6.353007 4.008971 47 H 5.388534 6.968591 8.867206 7.527337 5.132958 48 H 6.710725 8.105308 9.917955 8.070476 5.680428 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507337 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522393 6.479083 6.126365 4.755356 4.377983 47 H 4.895799 6.910308 6.019846 4.914842 4.848755 48 H 3.518342 5.183178 4.621493 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867491558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000054 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000138 -0.000002875 -0.000001165 2 9 -0.000000990 -0.000001332 -0.000000299 3 9 0.000001097 0.000002807 0.000000814 4 8 0.000000327 0.000000847 0.000000279 5 7 -0.000001881 0.000000752 0.000001016 6 7 -0.000002106 0.000001490 0.000001082 7 7 -0.000002745 0.000002262 0.000001602 8 7 0.000000471 -0.000000805 -0.000000846 9 7 0.000001255 0.000001232 0.000000130 10 6 -0.000002689 0.000002086 0.000001729 11 6 -0.000002478 0.000001040 0.000000960 12 6 -0.000001544 -0.000000202 0.000000365 13 6 0.000000019 0.000000045 -0.000000270 14 6 0.000000316 -0.000001211 -0.000000573 15 6 0.000001883 -0.000000831 -0.000000887 16 6 0.000000610 -0.000001511 -0.000000744 17 6 0.000000023 -0.000002502 -0.000001024 18 6 0.000000427 -0.000001502 -0.000000672 19 6 0.000001318 0.000000763 0.000000166 20 6 0.000000730 -0.000000937 -0.000000560 21 6 0.000000197 -0.000001374 -0.000000473 22 6 0.000000295 -0.000000874 -0.000000388 23 6 0.000000845 0.000000276 -0.000000260 24 6 0.000001486 0.000000736 -0.000000085 25 6 0.000001175 0.000000224 -0.000000329 26 6 -0.000000000 0.000000423 0.000000087 27 6 0.000000197 0.000001563 0.000000643 28 6 0.000000571 0.000001711 0.000000726 29 6 0.000000037 0.000001138 0.000000358 30 6 -0.000000606 0.000000111 0.000000221 31 6 -0.000000171 -0.000000512 0.000000211 32 1 -0.000002790 0.000002935 0.000001940 33 1 -0.000002580 0.000000755 0.000000992 34 1 0.000000574 0.000000539 0.000000089 35 1 0.000000144 -0.000001801 -0.000000713 36 1 0.000000021 -0.000003221 -0.000001319 37 1 -0.000000263 -0.000002256 -0.000000852 38 1 0.000000061 -0.000001270 -0.000000539 39 1 0.000001839 0.000001588 0.000000140 40 1 0.000001528 0.000000610 -0.000000165 41 1 0.000000848 0.000002001 0.000000535 42 1 0.000000092 0.000001459 0.000000504 43 1 -0.000000834 -0.000000471 -0.000000025 44 1 -0.000001754 -0.000000916 0.000000183 45 1 -0.000001432 -0.000000524 0.000000110 46 1 0.000002190 -0.000000216 -0.000000702 47 1 0.000002255 -0.000001615 -0.000001279 48 1 0.000001894 -0.000000633 -0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003221 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000082 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= 4.55D-11 DEPred=-1.80D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.45081640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 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 0.000245 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.421899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962946 7.948379 6.665678 2 9 0 -2.010539 10.803473 2.889443 3 9 0 2.351594 9.527633 -0.056463 4 8 0 1.107008 8.410760 4.443521 5 7 0 1.133746 11.171720 5.057059 6 7 0 2.183316 10.902752 5.859251 7 7 0 2.699759 12.558015 4.411430 8 7 0 -0.483229 7.355968 6.490849 9 7 0 3.712825 4.223679 12.038429 10 6 0 3.095128 11.758185 5.437207 11 6 0 1.460183 12.154677 4.198873 12 6 0 -0.086830 10.393327 5.138215 13 6 0 -0.044897 9.172993 4.183264 14 6 0 -1.330326 8.308398 4.366565 15 6 0 -1.303922 7.079807 3.447415 16 6 0 -1.463446 7.861298 5.799200 17 6 0 -2.194600 7.256474 8.036340 18 6 0 -0.876032 7.013205 7.769902 19 6 0 2.938068 4.697137 11.319798 20 6 0 0.107410 6.424095 8.696809 21 6 0 -0.143060 6.371232 10.074293 22 6 0 0.779542 5.802748 10.938203 23 6 0 1.975697 5.284845 10.427225 24 6 0 2.242346 5.339673 9.054882 25 6 0 1.310090 5.907248 8.199058 26 6 0 0.061691 9.664238 2.744577 27 6 0 1.175942 9.352365 1.966557 28 6 0 1.266824 9.841244 0.672424 29 6 0 0.287968 10.639822 0.103548 30 6 0 -0.828567 10.956966 0.870721 31 6 0 -0.919297 10.467334 2.162855 32 1 0 4.075980 11.811369 5.887897 33 1 0 0.771434 12.538874 3.458811 34 1 0 0.972243 7.973991 5.304248 35 1 0 -2.195428 8.928853 4.119159 36 1 0 -2.751077 7.052217 8.938984 37 1 0 -1.057166 6.791582 10.479508 38 1 0 0.584271 5.764964 12.003811 39 1 0 3.171276 4.936970 8.667223 40 1 0 1.505714 5.947161 7.133800 41 1 0 1.965952 8.735309 2.374569 42 1 0 0.401511 11.001083 -0.911401 43 1 0 -1.627592 11.577854 0.483132 44 1 0 -0.935380 11.038228 4.904185 45 1 0 -0.170944 10.053491 6.171978 46 1 0 -0.416185 6.479068 3.656005 47 1 0 -2.191958 6.465898 3.611690 48 1 0 -1.283455 7.386407 2.399234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828933 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660076 4.226030 4.800651 0.000000 5 N 5.455316 3.836755 5.507657 2.828434 0.000000 6 N 5.988544 5.139848 6.075767 3.061495 1.348130 7 N 7.641767 5.251835 5.409853 4.442702 2.188846 8 N 2.555487 5.214220 7.457858 2.798749 4.385239 9 N 9.343756 12.639404 13.276720 9.055637 10.181672 10 C 7.261131 5.785362 5.975669 4.018119 2.082180 11 C 6.583475 3.947945 5.079750 3.768487 1.345083 12 C 4.072218 2.987617 5.803449 2.416282 1.449927 13 C 4.022072 2.862898 4.883056 1.405567 2.479441 14 C 2.842707 2.978251 5.882708 2.440697 3.840188 15 C 3.723439 3.830970 5.624217 2.928524 5.027617 16 C 1.734033 4.174013 7.184706 2.957534 4.272595 17 C 1.716917 6.253449 9.556124 5.014114 5.939962 18 C 2.539502 6.282684 8.831303 4.117089 5.356489 19 C 8.188614 11.525925 12.373236 8.026641 9.186823 20 C 3.984472 7.575629 9.554480 4.799635 6.069686 21 C 4.696574 8.646057 10.900385 6.117839 7.060280 22 C 6.071608 9.877972 11.714470 7.006416 7.971146 23 C 6.755283 10.156943 11.315930 6.806665 8.012669 24 C 6.293545 9.271072 10.028338 5.655548 7.157119 25 C 4.977581 7.949315 9.074445 4.518062 6.133345 26 C 5.240957 2.369172 3.620518 2.355908 2.961313 27 C 6.417422 3.620924 2.346378 2.650796 3.586507 28 C 7.575816 4.072120 1.344007 4.036458 4.583983 29 C 7.802170 3.615401 2.349706 4.947211 5.053268 30 C 6.869403 2.344324 3.607781 4.795260 4.628414 31 C 5.549508 1.353413 4.062899 3.679245 3.617673 32 H 8.066853 6.859468 6.597301 4.739742 3.123489 33 H 6.730693 3.327938 4.890974 4.257180 2.134192 34 H 4.164116 4.768044 5.749230 0.974567 3.211333 35 H 2.834637 2.249575 6.202401 3.358529 4.122318 36 H 2.452737 7.156624 10.634050 6.077800 6.865239 37 H 4.417633 8.637898 11.406678 6.613511 7.306754 38 H 6.770947 10.732722 12.756619 8.026923 8.819995 39 H 7.120636 9.728813 9.891854 5.845347 7.487117 40 H 4.918632 7.345908 8.076830 3.669590 5.634468 41 H 6.582318 4.511637 2.585811 2.263554 3.718120 42 H 8.834630 4.505935 2.589362 5.990215 6.015629 43 H 7.292471 2.556686 4.508713 5.761353 5.358240 44 H 4.094025 2.295705 6.139555 3.359635 2.079056 45 H 3.531361 3.836876 6.740416 2.705419 2.048340 46 H 4.207493 4.672265 5.544076 2.582970 5.136752 47 H 3.481238 4.401035 6.593439 3.918879 5.940888 48 H 4.619420 3.527789 4.881484 3.307979 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482081 6.443344 0.000000 9 N 9.226682 11.342776 7.628483 0.000000 10 C 1.319579 1.359508 5.770122 10.036257 0.000000 11 C 2.201611 1.320761 5.661944 11.376896 2.088952 12 C 2.435768 3.602661 3.348477 10.005742 3.475211 13 C 3.281148 4.363894 2.969623 10.015977 4.256213 14 C 4.615676 5.856863 2.477353 10.048672 5.712438 15 C 5.709001 6.853434 3.164221 10.350398 6.722956 16 C 4.748991 6.427855 1.301753 8.885608 6.008108 17 C 6.099279 8.074717 2.308079 7.753208 7.416341 18 C 5.304599 7.403413 1.381216 6.859985 6.612595 19 C 8.300415 10.467843 6.487944 1.157947 9.191733 20 C 5.693811 7.918946 2.466475 5.385840 6.928490 21 C 6.611602 8.855841 3.731822 4.830907 7.810742 22 C 7.333237 9.587472 4.877093 3.508291 8.431496 23 C 7.243644 9.466417 5.082413 2.596087 8.249699 24 C 6.415870 8.595076 4.250702 3.508462 7.417015 25 C 5.585005 7.778818 2.869279 4.832009 6.711754 26 C 3.966913 4.255790 4.433914 11.371286 4.564714 27 C 4.309474 4.309943 5.216097 11.583687 4.638605 28 C 5.373075 4.838834 6.564553 12.912243 5.451653 29 C 6.065442 5.296607 7.223299 13.976334 6.130155 30 C 5.827505 5.248720 6.683733 13.808661 6.073724 31 C 4.845527 4.746009 5.348110 12.568482 5.338847 32 H 2.099663 2.152073 6.403166 9.774148 1.080750 33 H 3.229925 2.150881 6.134325 12.304637 3.150092 34 H 3.217510 4.979429 1.976960 8.180759 4.341019 35 H 5.108581 6.100745 3.321220 10.943535 6.142667 36 H 6.975644 8.973526 3.350935 7.706439 8.281708 37 H 6.982064 9.175391 4.069070 5.637124 8.205699 38 H 8.167584 10.405051 5.836403 3.487779 9.238149 39 H 6.667183 8.741535 4.893216 3.488136 7.547700 40 H 5.161540 7.248477 2.520718 5.647753 6.258807 41 H 4.109509 4.393217 4.984459 10.807246 4.448884 42 H 7.001873 6.003208 8.298369 14.986530 6.937838 43 H 6.624306 5.926061 7.431456 14.701320 6.846857 44 H 3.264471 3.970743 4.034969 10.906022 4.128856 45 H 2.522218 4.196797 2.734196 9.137046 3.756740 46 H 5.583966 6.872653 2.968129 9.612519 6.585672 47 H 6.624215 7.853812 3.464323 10.531094 7.700266 48 H 6.029502 6.830846 4.169244 11.308392 6.893019 11 12 13 14 15 11 C 0.000000 12 C 2.525464 0.000000 13 C 3.340053 1.550131 0.000000 14 C 4.754884 2.547284 1.559952 0.000000 15 C 5.827459 3.914018 2.551087 1.534592 0.000000 16 C 5.435233 2.956880 2.518744 1.506672 2.483358 17 C 7.216369 4.762527 4.810452 3.914174 4.677900 18 C 6.681682 4.355897 4.268423 3.669688 4.344124 19 C 10.416651 8.933563 8.936525 8.922323 9.254513 20 C 7.409520 5.334427 5.286938 4.936465 5.475212 21 C 8.398761 6.367517 6.524088 6.143319 6.764998 22 C 9.285948 7.447407 7.593908 7.342768 7.879315 23 C 9.287234 7.637030 7.628076 7.536794 7.918051 24 C 8.404575 6.804759 6.607456 6.599820 6.859137 25 C 7.419864 5.607588 5.350484 5.236919 5.548519 26 C 3.205159 2.506618 1.523976 2.531177 3.006354 27 C 3.594019 3.568979 2.537009 3.623712 3.675213 28 C 4.221990 4.698986 3.806990 4.768803 4.683465 29 C 4.521123 5.054612 4.348157 5.121301 5.137049 30 C 4.213013 4.367994 3.843130 4.414477 4.679496 31 C 3.557305 3.090509 2.553810 3.112280 3.643264 32 H 3.132580 4.461149 5.181547 6.619169 7.568816 33 H 1.081515 2.856639 3.538416 4.810232 5.840261 34 H 4.351790 2.646203 1.931006 2.508566 3.070557 35 H 4.876042 2.762127 2.165294 1.092966 2.159860 36 H 8.138702 5.719010 5.868387 4.950105 5.679115 37 H 8.634015 6.514869 6.807238 6.304238 7.042321 38 H 10.124857 8.307137 8.554032 8.274193 8.860361 39 H 8.659635 7.269180 6.956547 7.080015 7.201773 40 H 6.866522 5.127079 4.638539 4.612608 4.771412 41 H 3.908447 3.821083 2.739792 3.875016 3.818869 42 H 5.344760 6.099647 5.431096 6.173065 6.106078 43 H 4.865573 5.044487 4.688204 5.085151 5.396681 44 H 2.735443 1.091195 2.189016 2.810158 4.234041 45 H 3.311903 1.091434 2.178566 2.765688 4.189234 46 H 6.002333 4.198433 2.770034 2.164948 1.092005 47 H 6.785656 4.710259 3.502132 2.169575 1.092006 48 H 5.788147 4.239752 2.812237 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737070 6.608751 5.702044 0.000000 20 C 3.595730 2.535413 1.474234 4.227894 0.000000 21 C 4.715945 3.024189 2.501919 3.721187 1.401069 22 C 5.973104 4.402232 3.774157 2.455042 2.421091 23 C 6.315412 5.195674 4.263913 1.438140 2.789754 24 C 5.539941 4.939437 3.765125 2.454939 2.421186 25 C 4.155735 3.758954 2.487257 3.722056 1.400473 26 C 3.861004 6.236258 5.758575 10.318917 6.777143 27 C 4.886594 7.252280 6.584913 10.595252 7.417062 28 C 6.136643 8.537549 7.934975 11.942423 8.798403 29 C 6.574807 8.974372 8.560387 12.966989 9.573352 30 C 5.854583 8.179596 7.946962 12.749754 9.092339 31 C 4.506720 6.814238 6.585731 11.490172 7.752061 32 H 6.804129 8.042577 7.147499 9.022898 7.256876 33 H 5.687866 7.593080 7.199490 11.312925 8.078865 34 H 2.488023 4.243589 3.227798 7.126646 3.828783 35 H 2.120851 4.259243 4.328791 9.803541 5.703661 36 H 3.488675 1.079887 2.209992 6.601594 2.936687 37 H 4.818157 2.734767 2.724682 4.588538 2.160856 38 H 6.861848 5.068289 4.649364 2.673666 3.405601 39 H 6.185297 5.879688 4.636447 2.673585 3.405832 40 H 3.776372 4.027555 2.685850 4.597475 2.150748 41 H 4.924709 7.180027 6.336571 9.862503 6.983308 42 H 7.639926 10.041113 9.638480 13.992001 10.646736 43 H 6.488475 8.720479 8.631215 13.624348 9.850682 44 H 3.342572 5.069288 4.941322 9.816982 6.063136 45 H 2.572010 3.923561 3.506258 8.053356 4.429984 46 H 2.756918 4.791080 4.173836 8.553362 5.068222 47 H 2.695009 4.494724 4.395672 9.426591 5.580974 48 H 3.437686 5.711744 5.399013 10.228875 6.520735 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386967 0.000000 26 C 8.038068 9.086358 9.047960 7.954688 6.739795 27 C 8.738553 9.656466 9.421637 8.214820 7.122563 28 C 10.120470 11.042333 10.789783 9.564590 8.492845 29 C 10.854603 11.875549 11.751702 10.584779 9.432882 30 C 10.305563 11.423930 11.461397 10.390620 9.153034 31 C 8.942675 10.082219 10.175411 9.153629 7.886716 32 H 8.057376 8.513261 8.222664 7.434706 6.917388 33 H 9.090693 10.065622 10.130645 9.236237 8.169367 34 H 5.154228 6.040933 5.872250 4.756053 3.572883 35 H 6.798328 8.069841 8.394568 7.545688 6.169630 36 H 2.924793 4.245387 5.261259 5.280199 4.283867 37 H 1.084657 2.135811 3.386922 3.876128 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326016 9.129255 8.760769 7.498888 6.507900 42 H 11.933882 12.945219 12.795229 11.608920 10.477268 43 H 11.013769 12.184196 12.307341 11.285664 10.016050 44 H 7.009896 8.170714 8.489979 7.733030 6.498098 45 H 5.365433 6.456712 6.742045 6.029526 4.847045 46 H 6.425002 7.410639 7.279882 6.124857 4.893499 47 H 6.780279 7.933938 8.075627 7.110539 5.798308 48 H 7.825446 8.926248 8.915563 7.805001 6.523216 26 27 28 29 30 26 C 0.000000 27 C 1.394322 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532192 5.462035 6.242909 7.012863 7.068001 33 H 3.045882 3.541791 3.909804 3.885605 3.429379 34 H 3.199680 3.616849 5.002720 5.884060 5.638903 35 H 2.743147 4.022337 4.969873 5.021932 4.066191 36 H 7.287317 8.326278 9.605114 10.008578 9.167333 37 H 8.326652 9.165954 10.529970 11.148043 10.475279 38 H 10.060360 10.675486 12.061603 12.863448 12.365222 39 H 8.191112 8.268978 9.570562 10.685154 10.631300 40 H 5.930188 6.197142 7.547869 8.539813 8.353034 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746981 3.991174 4.918361 4.970053 4.035697 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347293 3.693906 4.799844 5.516127 5.289560 47 H 4.007517 4.730846 5.656449 5.989886 5.435204 48 H 2.667807 3.178181 3.938531 4.280684 3.910521 31 32 33 34 35 31 C 0.000000 32 H 6.374571 0.000000 33 H 2.971422 4.165303 0.000000 34 H 4.434302 4.969839 4.927892 0.000000 35 H 2.796884 7.125159 4.719171 3.514305 0.000000 36 H 7.806047 8.863824 8.517264 5.284324 5.202040 37 H 9.093782 8.522344 9.255556 5.683300 6.805704 38 H 11.009878 9.281996 10.905866 7.065017 8.938941 39 H 9.467022 7.469974 9.522381 5.036749 8.088358 40 H 7.143034 6.522843 7.582571 2.782066 5.628232 41 H 3.371853 5.124240 4.131532 3.185919 4.516430 42 H 3.388285 7.771019 4.647622 6.937097 6.028662 43 H 2.134574 7.861090 3.941262 6.556686 4.534351 44 H 2.800191 5.165188 2.693373 3.631615 2.579428 45 H 4.099312 4.605128 3.798221 2.526688 3.094739 46 H 4.288227 7.320814 6.178233 2.622829 3.062951 47 H 4.441878 8.546474 6.759149 3.892462 2.514694 48 H 3.111366 7.776542 5.647405 3.724585 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304447 0.000000 38 H 4.709005 2.464094 0.000000 39 H 6.294631 4.960209 4.302440 0.000000 40 H 4.753957 4.298274 4.959764 2.479106 0.000000 41 H 8.256797 8.866078 10.171248 7.448334 5.534967 42 H 11.070792 12.231126 13.937469 11.670266 9.564865 43 H 9.656347 11.097806 13.092291 11.580579 9.260329 44 H 5.955220 7.009498 8.973369 8.261382 6.070345 45 H 4.829188 5.475423 7.278193 6.601172 4.538527 46 H 5.804316 6.860664 8.437815 6.352971 4.008949 47 H 5.388548 6.968554 8.867156 7.527304 5.132945 48 H 6.710732 8.105297 9.917932 8.070443 5.680405 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485546 5.967386 4.507334 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522396 6.479078 6.126357 4.755361 4.377986 47 H 4.895805 6.910306 6.019840 4.914848 4.848752 48 H 3.518350 5.183175 4.621483 4.442041 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722452 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8862796040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000093 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2260 856. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000013 -0.000002932 -0.000001270 2 9 -0.000000996 -0.000001277 -0.000000240 3 9 0.000000884 0.000002837 0.000000947 4 8 0.000000559 0.000000836 0.000000189 5 7 -0.000002112 0.000000699 0.000000570 6 7 -0.000001969 0.000001312 0.000001174 7 7 -0.000003052 0.000001930 0.000001707 8 7 0.000000732 -0.000000947 -0.000000135 9 7 0.000001279 0.000001349 0.000000155 10 6 -0.000002414 0.000002400 0.000001493 11 6 -0.000002600 0.000001284 0.000001452 12 6 -0.000001145 -0.000000390 0.000000122 13 6 -0.000000329 -0.000000105 0.000000376 14 6 0.000000868 -0.000000874 -0.000000579 15 6 0.000001691 -0.000000929 -0.000000793 16 6 0.000000127 -0.000001566 -0.000000706 17 6 0.000000357 -0.000002684 -0.000001207 18 6 0.000000502 -0.000001459 -0.000000771 19 6 0.000001144 0.000000722 0.000000017 20 6 0.000000498 -0.000000828 -0.000000450 21 6 0.000000260 -0.000001440 -0.000000871 22 6 0.000000383 -0.000000737 -0.000000529 23 6 0.000001015 0.000000229 -0.000000139 24 6 0.000001205 0.000000778 -0.000000198 25 6 0.000001235 0.000000147 -0.000000127 26 6 -0.000000014 0.000000306 0.000000226 27 6 0.000000803 0.000001269 0.000000265 28 6 0.000000432 0.000001871 0.000000450 29 6 0.000000096 0.000001148 0.000000514 30 6 -0.000000283 0.000000020 0.000000086 31 6 -0.000000835 -0.000000031 -0.000000224 32 1 -0.000002734 0.000002861 0.000001943 33 1 -0.000002496 0.000000831 0.000001049 34 1 0.000000386 0.000000564 0.000000063 35 1 0.000000081 -0.000001649 -0.000000766 36 1 0.000000075 -0.000003237 -0.000001334 37 1 -0.000000238 -0.000002149 -0.000000802 38 1 0.000000096 -0.000001193 -0.000000476 39 1 0.000001829 0.000001539 0.000000169 40 1 0.000001506 0.000000526 -0.000000193 41 1 0.000000826 0.000001963 0.000000627 42 1 0.000000111 0.000001423 0.000000634 43 1 -0.000000804 -0.000000500 0.000000088 44 1 -0.000001943 -0.000000862 0.000000072 45 1 -0.000001491 -0.000000602 0.000000247 46 1 0.000002275 -0.000000190 -0.000000681 47 1 0.000002250 -0.000001630 -0.000001273 48 1 0.000001936 -0.000000633 -0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003237 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000095 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= 4.55D-13 DEPred=-5.42D-11 R=-8.39D-03 Trust test=-8.39D-03 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.80175293D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47137 0.52863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00019 D98 -3.13383 -0.00000 -0.00000 0.00000 -0.00000 -3.13383 D99 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D100 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 0.00000 -0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 -0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 -0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D116 3.13980 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.791346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962958 7.948341 6.665660 2 9 0 -2.010531 10.803484 2.889456 3 9 0 2.351589 9.527640 -0.056467 4 8 0 1.107007 8.410744 4.443512 5 7 0 1.133752 11.171705 5.057065 6 7 0 2.183333 10.902723 5.859238 7 7 0 2.699754 12.558015 4.411443 8 7 0 -0.483231 7.355963 6.490844 9 7 0 3.712834 4.223729 12.038445 10 6 0 3.095138 11.758166 5.437199 11 6 0 1.460176 12.154680 4.198895 12 6 0 -0.086823 10.393311 5.138223 13 6 0 -0.044896 9.172983 4.183263 14 6 0 -1.330328 8.308393 4.366559 15 6 0 -1.303930 7.079807 3.447401 16 6 0 -1.463450 7.861284 5.799191 17 6 0 -2.194610 7.256440 8.036324 18 6 0 -0.876038 7.013191 7.769893 19 6 0 2.938075 4.697174 11.319809 20 6 0 0.107407 6.424093 8.696804 21 6 0 -0.143054 6.371261 10.074292 22 6 0 0.779552 5.802790 10.938206 23 6 0 1.975699 5.284869 10.427231 24 6 0 2.242338 5.339665 9.054884 25 6 0 1.310080 5.907228 8.199056 26 6 0 0.061692 9.664238 2.744579 27 6 0 1.175940 9.352365 1.966555 28 6 0 1.266822 9.841253 0.672425 29 6 0 0.287970 10.639840 0.103557 30 6 0 -0.828561 10.956985 0.870733 31 6 0 -0.919293 10.467344 2.162865 32 1 0 4.075997 11.811341 5.887876 33 1 0 0.771416 12.538892 3.458850 34 1 0 0.972242 7.973975 5.304240 35 1 0 -2.195428 8.928854 4.119157 36 1 0 -2.751089 7.052170 8.938964 37 1 0 -1.057152 6.791628 10.479504 38 1 0 0.584290 5.765031 12.003817 39 1 0 3.171263 4.936947 8.667227 40 1 0 1.505696 5.947117 7.133795 41 1 0 1.965947 8.735301 2.374561 42 1 0 0.401514 11.001108 -0.911390 43 1 0 -1.627583 11.577880 0.483151 44 1 0 -0.935374 11.038214 4.904201 45 1 0 -0.170933 10.053468 6.171983 46 1 0 -0.416195 6.479064 3.655988 47 1 0 -2.191968 6.465901 3.611673 48 1 0 -1.283461 7.386413 2.399222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828941 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660082 4.226031 4.800651 0.000000 5 N 5.455335 3.836748 5.507657 2.828439 0.000000 6 N 5.988572 5.139840 6.075749 3.061489 1.348130 7 N 7.641786 5.251820 5.409862 4.442716 2.188846 8 N 2.555487 5.214215 7.457859 2.798747 4.385230 9 N 9.343755 12.639387 13.276722 9.055630 10.181636 10 C 7.261157 5.785350 5.975656 4.018123 2.082180 11 C 6.583489 3.947932 5.079770 3.768504 1.345083 12 C 4.072234 2.987616 5.803450 2.416282 1.449926 13 C 4.022080 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882707 2.440696 3.840188 15 C 3.723427 3.830974 5.624216 2.928523 5.027618 16 C 1.734033 4.174014 7.184706 2.957536 4.272598 17 C 1.716917 6.253451 9.556125 5.014118 5.939972 18 C 2.539502 6.282680 8.831304 4.117090 5.356485 19 C 8.188612 11.525909 12.373238 8.026635 9.186789 20 C 3.984472 7.575620 9.554482 4.799633 6.069671 21 C 4.696574 8.646036 10.900378 6.117828 7.060245 22 C 6.071608 9.877950 11.714463 7.006405 7.971106 23 C 6.755282 10.156929 11.315933 6.806660 8.012640 24 C 6.293543 9.271069 10.028350 5.655551 7.157110 25 C 4.977579 7.949317 9.074458 4.518068 6.133345 26 C 5.240962 2.369173 3.620518 2.355908 2.961310 27 C 6.417425 3.620924 2.346378 2.650796 3.586507 28 C 7.575818 4.072120 1.344007 4.036458 4.583981 29 C 7.802173 3.615401 2.349706 4.947211 5.053263 30 C 6.869408 2.344324 3.607781 4.795260 4.628407 31 C 5.549514 1.353413 4.062899 3.679245 3.617667 32 H 8.066883 6.859455 6.597278 4.739742 3.123490 33 H 6.730700 3.327925 4.891016 4.257203 2.134192 34 H 4.164123 4.768044 5.749231 0.974567 3.211333 35 H 2.834640 2.249576 6.202399 3.358529 4.122316 36 H 2.452738 7.156629 10.634052 6.077805 6.865253 37 H 4.417633 8.637867 11.406663 6.613495 7.306708 38 H 6.770948 10.732693 12.756607 8.026908 8.819943 39 H 7.120634 9.728817 9.891874 5.845356 7.487118 40 H 4.918629 7.345922 8.076852 3.669609 5.634489 41 H 6.582320 4.511638 2.585811 2.263553 3.718123 42 H 8.834633 4.505935 2.589362 5.990215 6.015624 43 H 7.292475 2.556686 4.508712 5.761354 5.358231 44 H 4.094038 2.295704 6.139559 3.359635 2.079055 45 H 3.531384 3.836878 6.740416 2.705417 2.048341 46 H 4.207482 4.672269 5.544075 2.582969 5.136753 47 H 3.481220 4.401039 6.593437 3.918878 5.940889 48 H 4.619411 3.527794 4.881481 3.307977 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482075 6.443341 0.000000 9 N 9.226643 11.342743 7.628482 0.000000 10 C 1.319579 1.359508 5.770120 10.036221 0.000000 11 C 2.201611 1.320761 5.661938 11.376863 2.088952 12 C 2.435769 3.602661 3.348462 10.005708 3.475211 13 C 3.281143 4.363899 2.969617 10.015964 4.256212 14 C 4.615675 5.856865 2.477354 10.048672 5.712438 15 C 5.708997 6.853439 3.164230 10.350417 6.722956 16 C 4.748998 6.427861 1.301753 8.885607 6.008116 17 C 6.099300 8.074729 2.308079 7.753206 7.416361 18 C 5.304603 7.403414 1.381216 6.859984 6.612601 19 C 8.300380 10.467814 6.487943 1.157946 9.191702 20 C 5.693802 7.918938 2.466475 5.385840 6.928485 21 C 6.611573 8.855808 3.731817 4.830907 7.810714 22 C 7.333201 9.587433 4.877090 3.508291 8.431460 23 C 7.243615 9.466394 5.082413 2.596087 8.249675 24 C 6.415860 8.595077 4.250705 3.508462 7.417012 25 C 5.585006 7.778828 2.869284 4.832008 6.711763 26 C 3.966901 4.255791 4.433911 11.371276 4.564705 27 C 4.309459 4.309952 5.216096 11.583683 4.638596 28 C 5.373057 4.838838 6.564552 12.912241 5.451639 29 C 6.065424 5.296601 7.223298 13.976327 6.130137 30 C 5.827489 5.248708 6.683730 13.808650 6.073707 31 C 4.845515 4.746000 5.348106 12.568469 5.338833 32 H 2.099663 2.152073 6.403165 9.774111 1.080750 33 H 3.229925 2.150880 6.134319 12.304605 3.150092 34 H 3.217503 4.979438 1.976960 8.180752 4.341021 35 H 5.108580 6.100742 3.321219 10.943531 6.142665 36 H 6.975671 8.973543 3.350934 7.706436 8.281735 37 H 6.982027 9.175343 4.069062 5.637125 8.205660 38 H 8.167538 10.404997 5.836398 3.487779 9.238101 39 H 6.667180 8.741550 4.893221 3.488135 7.547709 40 H 5.161561 7.248513 2.520727 5.647753 6.258838 41 H 4.109495 4.393234 4.984459 10.807245 4.448880 42 H 7.001854 6.003201 8.298368 14.986525 6.937818 43 H 6.624291 5.926044 7.431453 14.701307 6.846838 44 H 3.264474 3.970739 4.034952 10.905984 4.128856 45 H 2.522224 4.196797 2.734178 9.137006 3.756744 46 H 5.583961 6.872663 2.968140 9.612544 6.585673 47 H 6.624213 7.853817 3.464335 10.531121 7.700267 48 H 6.029495 6.830850 4.169252 11.308411 6.893015 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340060 1.550130 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827466 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956880 2.518744 1.506673 2.483358 17 C 7.216375 4.762532 4.810455 3.914174 4.677897 18 C 6.681679 4.355888 4.268420 3.669688 4.344129 19 C 10.416621 8.933532 8.936513 8.922323 9.254531 20 C 7.409507 5.334409 5.286932 4.936466 5.475223 21 C 8.398724 6.367481 6.524071 6.143315 6.765009 22 C 9.285907 7.447368 7.593891 7.342764 7.879329 23 C 9.287209 7.637001 7.628065 7.536794 7.918068 24 C 8.404573 6.804746 6.607455 6.599825 6.859153 25 C 7.419870 5.607582 5.350487 5.236925 5.548532 26 C 3.205167 2.506618 1.523976 2.531176 3.006354 27 C 3.594037 3.568980 2.537009 3.623710 3.675212 28 C 4.222005 4.698986 3.806990 4.768802 4.683465 29 C 4.521128 5.054612 4.348157 5.121301 5.137050 30 C 4.213010 4.367994 3.843130 4.414477 4.679498 31 C 3.557302 3.090509 2.553811 3.112280 3.643266 32 H 3.132580 4.461150 5.181544 6.619169 7.568814 33 H 1.081515 2.856638 3.538429 4.810237 5.840274 34 H 4.351800 2.646198 1.931005 2.508568 3.070561 35 H 4.876039 2.762127 2.165293 1.092967 2.159861 36 H 8.138711 5.719018 5.868392 4.950106 5.679110 37 H 8.633963 6.514825 6.807214 6.304228 7.042330 38 H 10.124801 8.307091 8.554010 8.274187 8.860376 39 H 8.659647 7.269174 6.956552 7.080022 7.201790 40 H 6.866553 5.127091 4.638554 4.612619 4.771423 41 H 3.908472 3.821084 2.739792 3.875014 3.818867 42 H 5.344764 6.099648 5.431097 6.173065 6.106079 43 H 4.865564 5.044486 4.688204 5.085151 5.396684 44 H 2.735437 1.091195 2.189015 2.810154 4.234038 45 H 3.311901 1.091434 2.178565 2.765690 4.189235 46 H 6.002345 4.198433 2.770033 2.164948 1.092005 47 H 6.785661 4.710259 3.502132 2.169575 1.092006 48 H 5.788155 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474233 4.227894 0.000000 21 C 4.715941 3.024192 2.501918 3.721187 1.401069 22 C 5.973101 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539943 4.939433 3.765124 2.454939 2.421185 25 C 4.155738 3.758950 2.487257 3.722056 1.400473 26 C 3.861004 6.236260 5.758573 10.318908 6.777139 27 C 4.886594 7.252282 6.584913 10.595249 7.417061 28 C 6.136644 8.537551 7.934975 11.942421 8.798403 29 C 6.574808 8.974374 8.560386 12.966983 9.573350 30 C 5.854583 8.179597 7.946960 12.749744 9.092334 31 C 4.506720 6.814239 6.585728 11.490160 7.752055 32 H 6.804138 8.042603 7.147509 9.022868 7.256875 33 H 5.687867 7.593080 7.199483 11.312896 8.078851 34 H 2.488026 4.243594 3.227799 7.126640 3.828781 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209992 6.601591 2.936685 37 H 4.818150 2.734774 2.724681 4.588539 2.160856 38 H 6.861844 5.068293 4.649363 2.673666 3.405601 39 H 6.185301 5.879683 4.636447 2.673585 3.405832 40 H 3.776378 4.027548 2.685850 4.597476 2.150748 41 H 4.924709 7.180029 6.336572 9.862503 6.983309 42 H 7.639927 10.041114 9.638479 13.991996 10.646735 43 H 6.488475 8.720480 8.631212 13.624335 9.850676 44 H 3.342567 5.069288 4.941308 9.816946 6.063113 45 H 2.572012 3.923569 3.506247 8.053317 4.429961 46 H 2.756918 4.791076 4.173842 8.553386 5.068235 47 H 2.695008 4.494719 4.395679 9.426617 5.580989 48 H 3.437686 5.711742 5.399017 10.228893 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038053 9.086343 9.047952 7.954691 6.739801 27 C 8.738543 9.656456 9.421634 8.214827 7.122572 28 C 10.120459 11.042322 10.789782 9.564599 8.492855 29 C 10.854589 11.875535 11.751698 10.584785 9.432891 30 C 10.305546 11.423912 11.461389 10.390623 9.153040 31 C 8.942657 10.082200 10.175401 9.153630 7.886721 32 H 8.057353 8.513229 8.222642 7.434705 6.917399 33 H 9.090654 10.065580 10.130621 9.236237 8.169374 34 H 5.154218 6.040923 5.872244 4.756056 3.572889 35 H 6.798319 8.069833 8.394565 7.545690 6.169634 36 H 2.924799 4.245391 5.261256 5.280191 4.283859 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326009 9.129248 8.760769 7.498897 6.507910 42 H 11.933869 12.945206 12.795225 11.608927 10.477277 43 H 11.013750 12.184176 12.307330 11.285665 10.016055 44 H 7.009854 8.170671 8.489947 7.733013 6.498088 45 H 5.365392 6.456668 6.742010 6.029505 4.847033 46 H 6.425018 7.410659 7.279903 6.124876 4.893515 47 H 6.780299 7.933961 8.075650 7.110558 5.798322 48 H 7.825455 8.926261 8.915579 7.805016 6.523229 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532180 5.462020 6.242887 7.012839 7.067980 33 H 3.045903 3.541827 3.909840 3.885629 3.429388 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022335 4.969870 5.021931 4.066190 36 H 7.287320 8.326280 9.605116 10.008580 9.167336 37 H 8.326629 9.165936 10.529951 11.148021 10.475253 38 H 10.060339 10.675470 12.061587 12.863428 12.365197 39 H 8.191121 8.268993 9.570578 10.685168 10.631311 40 H 5.930206 6.197163 7.547891 8.539833 8.353052 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991177 4.918365 4.970056 4.035699 45 H 3.457270 4.471157 5.688349 6.113937 5.417755 46 H 3.347294 3.693906 4.799845 5.516129 5.289563 47 H 4.007517 4.730845 5.656448 5.989887 5.435206 48 H 2.667807 3.178179 3.938529 4.280685 3.910524 31 32 33 34 35 31 C 0.000000 32 H 6.374555 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969839 4.927906 0.000000 35 H 2.796883 7.125157 4.719167 3.514306 0.000000 36 H 7.806050 8.863856 8.517265 5.284329 5.202042 37 H 9.093755 8.522311 9.255500 5.683286 6.805690 38 H 11.009853 9.281952 10.905809 7.065004 8.938930 39 H 9.467031 7.469982 9.522395 5.036756 8.088364 40 H 7.143050 6.522874 7.582603 2.782085 5.628242 41 H 3.371854 5.124228 4.131572 3.185920 4.516428 42 H 3.388285 7.770992 4.647645 6.937097 6.028661 43 H 2.134573 7.861068 3.941260 6.556686 4.534350 44 H 2.800192 5.165190 2.693363 3.631610 2.579424 45 H 4.099313 4.605133 3.798216 2.526681 3.094742 46 H 4.288229 7.320813 6.178252 2.622833 3.062951 47 H 4.441880 8.546474 6.759158 3.892467 2.514695 48 H 3.111370 7.776534 5.647421 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304466 0.000000 38 H 4.709013 2.464095 0.000000 39 H 6.294621 4.960210 4.302439 0.000000 40 H 4.753945 4.298274 4.959764 2.479107 0.000000 41 H 8.256800 8.866064 10.171237 7.448351 5.534989 42 H 11.070794 12.231103 13.937449 11.670281 9.564886 43 H 9.656350 11.097778 13.092263 11.580588 9.260345 44 H 5.955223 7.009446 8.973316 8.261374 6.070352 45 H 4.829200 5.475373 7.278141 6.601159 4.538533 46 H 5.804310 6.860677 8.437835 6.352991 4.008961 47 H 5.388540 6.968573 8.867182 7.527322 5.132952 48 H 6.710728 8.105303 9.917944 8.070461 5.680418 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485548 5.967389 4.507335 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522394 6.479080 6.126360 4.755358 4.377985 47 H 4.895802 6.910307 6.019843 4.914845 4.848753 48 H 3.518346 5.183176 4.621488 4.442041 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864989800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000049 -0.000005 0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2731. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2286 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2731. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1618 1399. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000032 -0.000002903 -0.000001180 2 9 -0.000001018 -0.000001305 -0.000000247 3 9 0.000000987 0.000002817 0.000000884 4 8 0.000000441 0.000000822 0.000000227 5 7 -0.000002070 0.000000687 0.000000864 6 7 -0.000001976 0.000001386 0.000001142 7 7 -0.000002848 0.000002094 0.000001704 8 7 0.000000617 -0.000000904 -0.000000498 9 7 0.000001300 0.000001263 0.000000173 10 6 -0.000002589 0.000002239 0.000001546 11 6 -0.000002467 0.000001216 0.000001142 12 6 -0.000001414 -0.000000266 0.000000269 13 6 -0.000000076 -0.000000006 0.000000057 14 6 0.000000544 -0.000001107 -0.000000623 15 6 0.000001815 -0.000000886 -0.000000853 16 6 0.000000439 -0.000001516 -0.000000708 17 6 0.000000159 -0.000002593 -0.000001089 18 6 0.000000449 -0.000001447 -0.000000776 19 6 0.000001075 0.000000850 -0.000000054 20 6 0.000000623 -0.000000893 -0.000000529 21 6 0.000000206 -0.000001383 -0.000000626 22 6 0.000000430 -0.000000853 -0.000000447 23 6 0.000001009 0.000000208 -0.000000110 24 6 0.000001372 0.000000736 -0.000000043 25 6 0.000001190 0.000000182 -0.000000272 26 6 -0.000000022 0.000000368 0.000000160 27 6 0.000000498 0.000001429 0.000000429 28 6 0.000000475 0.000001817 0.000000580 29 6 0.000000068 0.000001116 0.000000472 30 6 -0.000000413 0.000000071 0.000000118 31 6 -0.000000467 -0.000000274 -0.000000017 32 1 -0.000002789 0.000002895 0.000001936 33 1 -0.000002576 0.000000793 0.000001003 34 1 0.000000482 0.000000554 0.000000079 35 1 0.000000099 -0.000001715 -0.000000740 36 1 0.000000047 -0.000003228 -0.000001342 37 1 -0.000000252 -0.000002208 -0.000000832 38 1 0.000000069 -0.000001225 -0.000000527 39 1 0.000001825 0.000001568 0.000000142 40 1 0.000001514 0.000000570 -0.000000174 41 1 0.000000838 0.000001976 0.000000586 42 1 0.000000098 0.000001441 0.000000575 43 1 -0.000000822 -0.000000483 0.000000032 44 1 -0.000001826 -0.000000897 0.000000139 45 1 -0.000001454 -0.000000565 0.000000171 46 1 0.000002221 -0.000000199 -0.000000691 47 1 0.000002250 -0.000001615 -0.000001273 48 1 0.000001911 -0.000000624 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003228 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000015 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -2.77D-11 DEPred=-4.79D-11 R= 5.79D-01 Trust test= 5.79D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.60133406D-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= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -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 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.349935D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962959 7.948334 6.665656 2 9 0 -2.010530 10.803486 2.889459 3 9 0 2.351588 9.527643 -0.056468 4 8 0 1.107007 8.410741 4.443510 5 7 0 1.133753 11.171702 5.057066 6 7 0 2.183337 10.902717 5.859236 7 7 0 2.699754 12.558013 4.411445 8 7 0 -0.483232 7.355962 6.490842 9 7 0 3.712836 4.223740 12.038449 10 6 0 3.095141 11.758160 5.437196 11 6 0 1.460175 12.154680 4.198899 12 6 0 -0.086821 10.393307 5.138224 13 6 0 -0.044896 9.172981 4.183263 14 6 0 -1.330328 8.308392 4.366558 15 6 0 -1.303931 7.079807 3.447398 16 6 0 -1.463451 7.861281 5.799189 17 6 0 -2.194612 7.256434 8.036320 18 6 0 -0.876039 7.013188 7.769891 19 6 0 2.938076 4.697182 11.319812 20 6 0 0.107406 6.424093 8.696804 21 6 0 -0.143053 6.371266 10.074291 22 6 0 0.779553 5.802798 10.938207 23 6 0 1.975700 5.284874 10.427233 24 6 0 2.242337 5.339665 9.054886 25 6 0 1.310079 5.907225 8.199056 26 6 0 0.061692 9.664238 2.744580 27 6 0 1.175939 9.352366 1.966554 28 6 0 1.266821 9.841255 0.672425 29 6 0 0.287970 10.639845 0.103559 30 6 0 -0.828561 10.956990 0.870736 31 6 0 -0.919292 10.467347 2.162867 32 1 0 4.076001 11.811334 5.887871 33 1 0 0.771414 12.538894 3.458857 34 1 0 0.972243 7.973972 5.304238 35 1 0 -2.195428 8.928853 4.119157 36 1 0 -2.751091 7.052161 8.938960 37 1 0 -1.057151 6.791635 10.479503 38 1 0 0.584292 5.765043 12.003819 39 1 0 3.171261 4.936945 8.667229 40 1 0 1.505693 5.947110 7.133795 41 1 0 1.965946 8.735300 2.374559 42 1 0 0.401514 11.001114 -0.911387 43 1 0 -1.627583 11.577887 0.483156 44 1 0 -0.935373 11.038211 4.904204 45 1 0 -0.170930 10.053462 6.171985 46 1 0 -0.416196 6.479062 3.655985 47 1 0 -2.191970 6.465901 3.611669 48 1 0 -1.283462 7.386414 2.399220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828942 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660084 4.226031 4.800651 0.000000 5 N 5.455338 3.836746 5.507657 2.828440 0.000000 6 N 5.988577 5.139838 6.075745 3.061488 1.348130 7 N 7.641789 5.251817 5.409862 4.442717 2.188846 8 N 2.555487 5.214214 7.457860 2.798747 4.385228 9 N 9.343754 12.639383 13.276724 9.055629 10.181628 10 C 7.261162 5.785347 5.975652 4.018122 2.082180 11 C 6.583491 3.947930 5.079772 3.768506 1.345083 12 C 4.072237 2.987616 5.803451 2.416282 1.449926 13 C 4.022081 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723426 3.830975 5.624215 2.928522 5.027618 16 C 1.734033 4.174014 7.184706 2.957537 4.272599 17 C 1.716917 6.253451 9.556126 5.014119 5.939974 18 C 2.539502 6.282678 8.831305 4.117090 5.356484 19 C 8.188612 11.525906 12.373240 8.026635 9.186782 20 C 3.984472 7.575618 9.554483 4.799633 6.069668 21 C 4.696574 8.646031 10.900378 6.117827 7.060238 22 C 6.071608 9.877945 11.714463 7.006403 7.971098 23 C 6.755282 10.156926 11.315934 6.806659 8.012634 24 C 6.293543 9.271069 10.028353 5.655552 7.157107 25 C 4.977579 7.949317 9.074461 4.518070 6.133344 26 C 5.240962 2.369173 3.620518 2.355908 2.961310 27 C 6.417426 3.620924 2.346378 2.650796 3.586507 28 C 7.575818 4.072120 1.344007 4.036458 4.583980 29 C 7.802173 3.615401 2.349706 4.947211 5.053262 30 C 6.869408 2.344325 3.607781 4.795260 4.628405 31 C 5.549515 1.353413 4.062898 3.679245 3.617665 32 H 8.066888 6.859453 6.597273 4.739740 3.123490 33 H 6.730701 3.327922 4.891021 4.257206 2.134192 34 H 4.164124 4.768044 5.749231 0.974567 3.211332 35 H 2.834640 2.249576 6.202398 3.358529 4.122316 36 H 2.452738 7.156628 10.634052 6.077806 6.865255 37 H 4.417633 8.637861 11.406661 6.613493 7.306700 38 H 6.770948 10.732687 12.756606 8.026906 8.819934 39 H 7.120634 9.728818 9.891879 5.845358 7.487116 40 H 4.918629 7.345924 8.076858 3.669613 5.634492 41 H 6.582320 4.511638 2.585811 2.263553 3.718123 42 H 8.834633 4.505934 2.589361 5.990215 6.015622 43 H 7.292476 2.556686 4.508712 5.761354 5.358229 44 H 4.094039 2.295704 6.139560 3.359635 2.079055 45 H 3.531388 3.836879 6.740416 2.705417 2.048341 46 H 4.207480 4.672270 5.544076 2.582968 5.136754 47 H 3.481217 4.401040 6.593436 3.918878 5.940889 48 H 4.619410 3.527796 4.881480 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443340 0.000000 9 N 9.226634 11.342735 7.628482 0.000000 10 C 1.319579 1.359508 5.770119 10.036213 0.000000 11 C 2.201611 1.320761 5.661937 11.376855 2.088952 12 C 2.435769 3.602661 3.348460 10.005701 3.475211 13 C 3.281142 4.363899 2.969616 10.015962 4.256211 14 C 4.615674 5.856864 2.477354 10.048672 5.712438 15 C 5.708996 6.853439 3.164231 10.350421 6.722955 16 C 4.749000 6.427862 1.301753 8.885607 6.008117 17 C 6.099304 8.074731 2.308079 7.753206 7.416365 18 C 5.304603 7.403414 1.381215 6.859984 6.612601 19 C 8.300373 10.467808 6.487943 1.157946 9.191695 20 C 5.693799 7.918936 2.466475 5.385840 6.928483 21 C 6.611568 8.855802 3.731816 4.830907 7.810709 22 C 7.333194 9.587426 4.877089 3.508291 8.431454 23 C 7.243609 9.466389 5.082413 2.596086 8.249670 24 C 6.415856 8.595076 4.250706 3.508462 7.417010 25 C 5.585005 7.778829 2.869284 4.832008 6.711763 26 C 3.966899 4.255789 4.433911 11.371275 4.564702 27 C 4.309456 4.309951 5.216096 11.583683 4.638592 28 C 5.373054 4.838836 6.564553 12.912241 5.451635 29 C 6.065421 5.296598 7.223298 13.976327 6.130132 30 C 5.827486 5.248704 6.683730 13.808648 6.073703 31 C 4.845513 4.745997 5.348106 12.568467 5.338830 32 H 2.099663 2.152073 6.403165 9.774103 1.080750 33 H 3.229925 2.150880 6.134317 12.304598 3.150092 34 H 3.217502 4.979439 1.976960 8.180751 4.341020 35 H 5.108580 6.100741 3.321219 10.943531 6.142664 36 H 6.975676 8.973545 3.350934 7.706435 8.281739 37 H 6.982021 9.175335 4.069061 5.637124 8.205654 38 H 8.167529 10.404987 5.836398 3.487779 9.238092 39 H 6.667178 8.741550 4.893222 3.488135 7.547707 40 H 5.161563 7.248518 2.520729 5.647753 6.258841 41 H 4.109492 4.393234 4.984459 10.807246 4.448877 42 H 7.001850 6.003197 8.298368 14.986525 6.937813 43 H 6.624288 5.926040 7.431453 14.701304 6.846834 44 H 3.264474 3.970738 4.034948 10.905976 4.128856 45 H 2.522225 4.196797 2.734175 9.136997 3.756745 46 H 5.583960 6.872664 2.968142 9.612549 6.585672 47 H 6.624213 7.853816 3.464338 10.531127 7.700266 48 H 6.029493 6.830849 4.169253 11.308414 6.893013 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340061 1.550130 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827467 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956880 2.518745 1.506673 2.483358 17 C 7.216376 4.762532 4.810456 3.914174 4.677896 18 C 6.681678 4.355885 4.268420 3.669688 4.344131 19 C 10.416615 8.933525 8.936511 8.922323 9.254535 20 C 7.409505 5.334405 5.286931 4.936466 5.475225 21 C 8.398717 6.367474 6.524068 6.143314 6.765011 22 C 9.285899 7.447361 7.593888 7.342764 7.879332 23 C 9.287203 7.636995 7.628063 7.536794 7.918071 24 C 8.404571 6.804742 6.607455 6.599826 6.859156 25 C 7.419870 5.607580 5.350487 5.236926 5.548535 26 C 3.205167 2.506618 1.523976 2.531176 3.006354 27 C 3.594039 3.568980 2.537009 3.623710 3.675212 28 C 4.222006 4.698986 3.806990 4.768802 4.683465 29 C 4.521128 5.054612 4.348157 5.121301 5.137050 30 C 4.213008 4.367994 3.843130 4.414477 4.679499 31 C 3.557300 3.090509 2.553811 3.112280 3.643267 32 H 3.132580 4.461150 5.181543 6.619168 7.568812 33 H 1.081515 2.856638 3.538430 4.810237 5.840275 34 H 4.351801 2.646197 1.931005 2.508568 3.070562 35 H 4.876038 2.762127 2.165293 1.092967 2.159861 36 H 8.138712 5.719019 5.868392 4.950106 5.679110 37 H 8.633954 6.514816 6.807210 6.304227 7.042332 38 H 10.124791 8.307082 8.554006 8.274186 8.860379 39 H 8.659647 7.269172 6.956553 7.080024 7.201794 40 H 6.866557 5.127092 4.638557 4.612621 4.771426 41 H 3.908474 3.821084 2.739792 3.875014 3.818866 42 H 5.344764 6.099648 5.431097 6.173065 6.106079 43 H 4.865561 5.044486 4.688204 5.085152 5.396685 44 H 2.735436 1.091195 2.189015 2.810154 4.234038 45 H 3.311901 1.091434 2.178565 2.765690 4.189235 46 H 6.002346 4.198432 2.770034 2.164948 1.092005 47 H 6.785661 4.710259 3.502132 2.169575 1.092006 48 H 5.788155 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715941 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939433 3.765124 2.454939 2.421185 25 C 4.155738 3.758949 2.487257 3.722056 1.400473 26 C 3.861004 6.236261 5.758573 10.318907 6.777138 27 C 4.886595 7.252283 6.584913 10.595249 7.417062 28 C 6.136644 8.537551 7.934975 11.942421 8.798403 29 C 6.574808 8.974374 8.560386 12.966982 9.573350 30 C 5.854583 8.179597 7.946959 12.749742 9.092333 31 C 4.506720 6.814239 6.585727 11.490158 7.752054 32 H 6.804139 8.042607 7.147510 9.022861 7.256874 33 H 5.687867 7.593079 7.199481 11.312890 8.078848 34 H 2.488027 4.243595 3.227800 7.126639 3.828781 35 H 2.120851 4.259244 4.328790 9.803537 5.703658 36 H 3.488675 1.079887 2.209992 6.601591 2.936684 37 H 4.818149 2.734775 2.724681 4.588539 2.160855 38 H 6.861843 5.068293 4.649363 2.673666 3.405601 39 H 6.185301 5.879683 4.636447 2.673585 3.405832 40 H 3.776379 4.027548 2.685850 4.597476 2.150748 41 H 4.924709 7.180030 6.336572 9.862504 6.983310 42 H 7.639927 10.041114 9.638479 13.991996 10.646735 43 H 6.488475 8.720480 8.631211 13.624333 9.850675 44 H 3.342566 5.069287 4.941304 9.816938 6.063108 45 H 2.572012 3.923570 3.506245 8.053309 4.429955 46 H 2.756918 4.791076 4.173843 8.553390 5.068238 47 H 2.695008 4.494718 4.395681 9.426622 5.580992 48 H 3.437686 5.711742 5.399018 10.228896 6.520747 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038051 9.086340 9.047951 7.954691 6.739802 27 C 8.738541 9.656455 9.421634 8.214829 7.122575 28 C 10.120458 11.042321 10.789782 9.564601 8.492858 29 C 10.854587 11.875533 11.751697 10.584787 9.432893 30 C 10.305543 11.423909 11.461388 10.390624 9.153042 31 C 8.942654 10.082197 10.175399 9.153630 7.886722 32 H 8.057349 8.513223 8.222637 7.434703 6.917399 33 H 9.090646 10.065571 10.130615 9.236236 8.169374 34 H 5.154217 6.040922 5.872244 4.756056 3.572890 35 H 6.798318 8.069832 8.394565 7.545691 6.169634 36 H 2.924800 4.245391 5.261255 5.280190 4.283857 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326008 9.129248 8.760770 7.498900 6.507913 42 H 11.933867 12.945204 12.795225 11.608929 10.477279 43 H 11.013746 12.184172 12.307328 11.285666 10.016056 44 H 7.009846 8.170662 8.489939 7.733009 6.498085 45 H 5.365384 6.456659 6.742002 6.029500 4.847029 46 H 6.425021 7.410663 7.279908 6.124880 4.893518 47 H 6.780303 7.933967 8.075655 7.110562 5.798326 48 H 7.825457 8.926264 8.915582 7.805020 6.523232 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532176 5.462015 6.242882 7.012833 7.067975 33 H 3.045905 3.541831 3.909845 3.885631 3.429389 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022335 4.969870 5.021930 4.066190 36 H 7.287321 8.326281 9.605117 10.008580 9.167336 37 H 8.326626 9.165933 10.529948 11.148017 10.475248 38 H 10.060335 10.675468 12.061585 12.863424 12.365193 39 H 8.191124 8.268996 9.570582 10.685171 10.631313 40 H 5.930210 6.197167 7.547895 8.539837 8.353056 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970056 4.035699 45 H 3.457270 4.471157 5.688349 6.113937 5.417756 46 H 3.347295 3.693906 4.799846 5.516130 5.289564 47 H 4.007517 4.730844 5.656448 5.989887 5.435207 48 H 2.667807 3.178178 3.938529 4.280686 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374552 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969838 4.927907 0.000000 35 H 2.796883 7.125157 4.719167 3.514307 0.000000 36 H 7.806050 8.863862 8.517265 5.284331 5.202042 37 H 9.093750 8.522306 9.255490 5.683284 6.805687 38 H 11.009848 9.281944 10.905798 7.065002 8.938928 39 H 9.467032 7.469981 9.522396 5.036758 8.088365 40 H 7.143054 6.522877 7.582608 2.782088 5.628244 41 H 3.371854 5.124224 4.131577 3.185920 4.516427 42 H 3.388285 7.770986 4.647647 6.937097 6.028660 43 H 2.134573 7.861063 3.941258 6.556686 4.534350 44 H 2.800192 5.165190 2.693362 3.631609 2.579424 45 H 4.099314 4.605134 3.798216 2.526679 3.094744 46 H 4.288230 7.320811 6.178255 2.622834 3.062951 47 H 4.441880 8.546473 6.759159 3.892468 2.514695 48 H 3.111371 7.776531 5.647423 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304469 0.000000 38 H 4.709014 2.464095 0.000000 39 H 6.294619 4.960210 4.302439 0.000000 40 H 4.753943 4.298274 4.959764 2.479107 0.000000 41 H 8.256800 8.866062 10.171236 7.448355 5.534994 42 H 11.070794 12.231099 13.937446 11.670285 9.564890 43 H 9.656350 11.097772 13.092258 11.580590 9.260349 44 H 5.955222 7.009435 8.973305 8.261371 6.070353 45 H 4.829202 5.475364 7.278131 6.601155 4.538532 46 H 5.804309 6.860680 8.437839 6.352995 4.008964 47 H 5.388539 6.968577 8.867188 7.527327 5.132955 48 H 6.710728 8.105304 9.917947 8.070465 5.680421 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485549 5.967390 4.507336 0.000000 45 H 4.552387 7.169372 6.066999 1.778024 0.000000 46 H 3.522394 6.479081 6.126362 4.755358 4.377984 47 H 4.895802 6.910307 6.019844 4.914845 4.848754 48 H 3.518345 5.183176 4.621489 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866151515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000009 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2989 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 0.000000059 -0.000002893 -0.000001183 2 9 -0.000001003 -0.000001313 -0.000000270 3 9 0.000001024 0.000002816 0.000000868 4 8 0.000000413 0.000000851 0.000000241 5 7 -0.000001986 0.000000700 0.000000868 6 7 -0.000002007 0.000001425 0.000001162 7 7 -0.000002871 0.000002099 0.000001684 8 7 0.000000578 -0.000000877 -0.000000523 9 7 0.000001263 0.000001265 0.000000136 10 6 -0.000002631 0.000002234 0.000001608 11 6 -0.000002450 0.000001192 0.000001079 12 6 -0.000001405 -0.000000280 0.000000269 13 6 -0.000000083 -0.000000032 -0.000000027 14 6 0.000000506 -0.000001099 -0.000000621 15 6 0.000001810 -0.000000863 -0.000000856 16 6 0.000000456 -0.000001527 -0.000000714 17 6 0.000000174 -0.000002569 -0.000001095 18 6 0.000000447 -0.000001469 -0.000000758 19 6 0.000001283 0.000000738 0.000000139 20 6 0.000000641 -0.000000895 -0.000000519 21 6 0.000000214 -0.000001388 -0.000000627 22 6 0.000000292 -0.000000820 -0.000000432 23 6 0.000000911 0.000000251 -0.000000214 24 6 0.000001392 0.000000756 -0.000000157 25 6 0.000001182 0.000000209 -0.000000261 26 6 -0.000000025 0.000000384 0.000000142 27 6 0.000000442 0.000001457 0.000000485 28 6 0.000000508 0.000001778 0.000000624 29 6 0.000000062 0.000001128 0.000000423 30 6 -0.000000483 0.000000074 0.000000165 31 6 -0.000000417 -0.000000324 0.000000031 32 1 -0.000002780 0.000002903 0.000001946 33 1 -0.000002571 0.000000785 0.000001010 34 1 0.000000499 0.000000540 0.000000091 35 1 0.000000114 -0.000001740 -0.000000734 36 1 0.000000039 -0.000003227 -0.000001333 37 1 -0.000000249 -0.000002221 -0.000000833 38 1 0.000000072 -0.000001242 -0.000000509 39 1 0.000001838 0.000001566 0.000000146 40 1 0.000001523 0.000000577 -0.000000169 41 1 0.000000837 0.000001987 0.000000574 42 1 0.000000097 0.000001445 0.000000552 43 1 -0.000000824 -0.000000484 0.000000019 44 1 -0.000001833 -0.000000887 0.000000135 45 1 -0.000001453 -0.000000554 0.000000166 46 1 0.000002230 -0.000000209 -0.000000689 47 1 0.000002253 -0.000001617 -0.000001272 48 1 0.000001908 -0.000000630 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003227 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000029 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 Trust test= 0.00D+00 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.93874601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 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 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.917685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962952 7.948360 6.665669 2 9 0 -2.010534 10.803479 2.889448 3 9 0 2.351592 9.527634 -0.056465 4 8 0 1.107008 8.410754 4.443518 5 7 0 1.133748 11.171714 5.057062 6 7 0 2.183323 10.902740 5.859246 7 7 0 2.699755 12.558018 4.411438 8 7 0 -0.483230 7.355967 6.490847 9 7 0 3.712829 4.223700 12.038435 10 6 0 3.095131 11.758179 5.437204 11 6 0 1.460178 12.154681 4.198885 12 6 0 -0.086827 10.393320 5.138219 13 6 0 -0.044896 9.172989 4.183264 14 6 0 -1.330327 8.308397 4.366562 15 6 0 -1.303925 7.079807 3.447409 16 6 0 -1.463448 7.861292 5.799196 17 6 0 -2.194604 7.256457 8.036332 18 6 0 -0.876035 7.013198 7.769897 19 6 0 2.938071 4.697152 11.319802 20 6 0 0.107409 6.424094 8.696806 21 6 0 -0.143055 6.371250 10.074293 22 6 0 0.779549 5.802771 10.938205 23 6 0 1.975698 5.284855 10.427227 24 6 0 2.242340 5.339664 9.054882 25 6 0 1.310083 5.907234 8.199056 26 6 0 0.061692 9.664238 2.744578 27 6 0 1.175941 9.352364 1.966556 28 6 0 1.266824 9.841246 0.672424 29 6 0 0.287970 10.639829 0.103552 30 6 0 -0.828563 10.956975 0.870726 31 6 0 -0.919294 10.467339 2.162859 32 1 0 4.075986 11.811359 5.887888 33 1 0 0.771423 12.538885 3.458831 34 1 0 0.972242 7.973984 5.304245 35 1 0 -2.195428 8.928854 4.119159 36 1 0 -2.751082 7.052192 8.938974 37 1 0 -1.057155 6.791611 10.479507 38 1 0 0.584284 5.765002 12.003815 39 1 0 3.171266 4.936951 8.667223 40 1 0 1.505702 5.947133 7.133796 41 1 0 1.965949 8.735304 2.374566 42 1 0 0.401514 11.001092 -0.911396 43 1 0 -1.627586 11.577866 0.483140 44 1 0 -0.935378 11.038221 4.904192 45 1 0 -0.170940 10.053481 6.171981 46 1 0 -0.416188 6.479067 3.655997 47 1 0 -2.191962 6.465899 3.611683 48 1 0 -1.283458 7.386410 2.399229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828939 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660079 4.226031 4.800651 0.000000 5 N 5.455325 3.836751 5.507659 2.828437 0.000000 6 N 5.988558 5.139844 6.075761 3.061493 1.348130 7 N 7.641777 5.251827 5.409862 4.442710 2.188846 8 N 2.555487 5.214218 7.457858 2.798748 4.385235 9 N 9.343755 12.639397 13.276720 9.055633 10.181657 10 C 7.261144 5.785355 5.975666 4.018122 2.082180 11 C 6.583482 3.947938 5.079764 3.768497 1.345083 12 C 4.072226 2.987616 5.803451 2.416282 1.449926 13 C 4.022076 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882707 2.440697 3.840188 15 C 3.723433 3.830972 5.624215 2.928524 5.027617 16 C 1.734033 4.174015 7.184705 2.957535 4.272597 17 C 1.716917 6.253452 9.556124 5.014116 5.939967 18 C 2.539502 6.282683 8.831303 4.117089 5.356487 19 C 8.188613 11.525918 12.373236 8.026638 9.186808 20 C 3.984472 7.575626 9.554479 4.799633 6.069679 21 C 4.696574 8.646047 10.900380 6.117832 7.060261 22 C 6.071608 9.877961 11.714465 7.006409 7.971125 23 C 6.755282 10.156937 11.315930 6.806662 8.012657 24 C 6.293544 9.271073 10.028343 5.655550 7.157118 25 C 4.977580 7.949318 9.074451 4.518066 6.133349 26 C 5.240960 2.369173 3.620518 2.355908 2.961312 27 C 6.417424 3.620924 2.346378 2.650796 3.586509 28 C 7.575817 4.072120 1.344007 4.036458 4.583984 29 C 7.802172 3.615401 2.349706 4.947211 5.053267 30 C 6.869407 2.344325 3.607781 4.795260 4.628411 31 C 5.549512 1.353413 4.062899 3.679245 3.617670 32 H 8.066868 6.859461 6.597293 4.739742 3.123489 33 H 6.730697 3.327930 4.891000 4.257193 2.134192 34 H 4.164119 4.768044 5.749230 0.974567 3.211333 35 H 2.834639 2.249576 6.202399 3.358529 4.122316 36 H 2.452738 7.156628 10.634050 6.077802 6.865246 37 H 4.417634 8.637882 11.406668 6.613501 7.306727 38 H 6.770948 10.732708 12.756611 8.026913 8.819967 39 H 7.120634 9.728818 9.891864 5.845353 7.487124 40 H 4.918630 7.345917 8.076841 3.669602 5.634485 41 H 6.582318 4.511638 2.585811 2.263553 3.718123 42 H 8.834632 4.505935 2.589362 5.990215 6.015628 43 H 7.292474 2.556686 4.508712 5.761354 5.358236 44 H 4.094032 2.295704 6.139558 3.359635 2.079056 45 H 3.531373 3.836877 6.740417 2.705418 2.048340 46 H 4.207488 4.672267 5.544073 2.582969 5.136752 47 H 3.481228 4.401038 6.593437 3.918879 5.940889 48 H 4.619415 3.527792 4.881482 3.307979 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482079 6.443343 0.000000 9 N 9.226665 11.342763 7.628482 0.000000 10 C 1.319579 1.359508 5.770122 10.036243 0.000000 11 C 2.201611 1.320761 5.661942 11.376882 2.088952 12 C 2.435769 3.602661 3.348470 10.005727 3.475211 13 C 3.281146 4.363897 2.969620 10.015971 4.256213 14 C 4.615675 5.856864 2.477353 10.048671 5.712438 15 C 5.709000 6.853437 3.164225 10.350406 6.722957 16 C 4.748995 6.427858 1.301753 8.885608 6.008112 17 C 6.099290 8.074723 2.308079 7.753207 7.416351 18 C 5.304601 7.403414 1.381215 6.859984 6.612598 19 C 8.300400 10.467832 6.487943 1.157946 9.191720 20 C 5.693807 7.918943 2.466475 5.385840 6.928488 21 C 6.611586 8.855822 3.731819 4.830907 7.810726 22 C 7.333218 9.587452 4.877091 3.508291 8.431477 23 C 7.243632 9.466408 5.082413 2.596087 8.249690 24 C 6.415870 8.595082 4.250704 3.508462 7.417019 25 C 5.585010 7.778828 2.869282 4.832009 6.711764 26 C 3.966908 4.255792 4.433913 11.371281 4.564710 27 C 4.309468 4.309951 5.216096 11.583685 4.638603 28 C 5.373068 4.838840 6.564552 12.912241 5.451648 29 C 6.065435 5.296607 7.223298 13.976330 6.130148 30 C 5.827498 5.248715 6.683732 13.808655 6.073716 31 C 4.845522 4.746005 5.348109 12.568476 5.338840 32 H 2.099663 2.152073 6.403166 9.774134 1.080750 33 H 3.229925 2.150881 6.134323 12.304624 3.150092 34 H 3.217508 4.979435 1.976959 8.180756 4.341021 35 H 5.108580 6.100743 3.321220 10.943533 6.142665 36 H 6.975658 8.973535 3.350934 7.706437 8.281722 37 H 6.982041 9.175362 4.069066 5.637125 8.205674 38 H 8.167559 10.405021 5.836400 3.487779 9.238122 39 H 6.667190 8.741550 4.893219 3.488135 7.547713 40 H 5.161559 7.248503 2.520723 5.647753 6.258831 41 H 4.109504 4.393229 4.984458 10.807244 4.448885 42 H 7.001865 6.003207 8.298368 14.986527 6.937830 43 H 6.624299 5.926053 7.431455 14.701314 6.846848 44 H 3.264473 3.970740 4.034961 10.906006 4.128856 45 H 2.522221 4.196797 2.734188 9.137029 3.756742 46 H 5.583964 6.872659 2.968134 9.612530 6.585673 47 H 6.624214 7.853815 3.464328 10.531105 7.700267 48 H 6.029500 6.830849 4.169248 11.308400 6.893019 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340057 1.550131 0.000000 14 C 4.754885 2.547283 1.559952 0.000000 15 C 5.827463 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956880 2.518744 1.506673 2.483358 17 C 7.216372 4.762530 4.810454 3.914174 4.677898 18 C 6.681681 4.355893 4.268422 3.669688 4.344126 19 C 10.416639 8.933550 8.936520 8.922323 9.254521 20 C 7.409515 5.334419 5.286935 4.936465 5.475217 21 C 8.398741 6.367498 6.524078 6.143317 6.765003 22 C 9.285927 7.447387 7.593899 7.342766 7.879321 23 C 9.287224 7.637017 7.628071 7.536794 7.918058 24 C 8.404578 6.804756 6.607457 6.599822 6.859143 25 C 7.419871 5.607588 5.350487 5.236922 5.548524 26 C 3.205164 2.506618 1.523976 2.531176 3.006354 27 C 3.594032 3.568980 2.537009 3.623711 3.675211 28 C 4.222001 4.698987 3.806990 4.768802 4.683464 29 C 4.521128 5.054613 4.348157 5.121301 5.137048 30 C 4.213013 4.367995 3.843130 4.414477 4.679497 31 C 3.557304 3.090509 2.553811 3.112280 3.643265 32 H 3.132580 4.461149 5.181546 6.619169 7.568816 33 H 1.081515 2.856639 3.538423 4.810235 5.840268 34 H 4.351796 2.646201 1.931005 2.508566 3.070559 35 H 4.876040 2.762126 2.165293 1.092967 2.159861 36 H 8.138707 5.719015 5.868390 4.950105 5.679112 37 H 8.633985 6.514844 6.807224 6.304232 7.042326 38 H 10.124827 8.307113 8.554020 8.274189 8.860368 39 H 8.659648 7.269182 6.956551 7.080019 7.201780 40 H 6.866544 5.127090 4.638549 4.612614 4.771416 41 H 3.908463 3.821084 2.739791 3.875014 3.818867 42 H 5.344765 6.099648 5.431097 6.173065 6.106077 43 H 4.865569 5.044487 4.688204 5.085151 5.396682 44 H 2.735440 1.091195 2.189015 2.810155 4.234039 45 H 3.311902 1.091434 2.178565 2.765688 4.189234 46 H 6.002339 4.198432 2.770033 2.164948 1.092005 47 H 6.785659 4.710259 3.502132 2.169575 1.092006 48 H 5.788153 4.239752 2.812238 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474233 4.227894 0.000000 21 C 4.715943 3.024191 2.501918 3.721187 1.401069 22 C 5.973102 4.402233 3.774157 2.455042 2.421091 23 C 6.315412 5.195673 4.263913 1.438140 2.789754 24 C 5.539942 4.939435 3.765124 2.454940 2.421185 25 C 4.155736 3.758952 2.487257 3.722056 1.400473 26 C 3.861004 6.236260 5.758574 10.318913 6.777141 27 C 4.886594 7.252281 6.584913 10.595250 7.417061 28 C 6.136643 8.537550 7.934975 11.942421 8.798402 29 C 6.574808 8.974373 8.560386 12.966985 9.573351 30 C 5.854584 8.179597 7.946961 12.749749 9.092337 31 C 4.506720 6.814239 6.585730 11.490167 7.752059 32 H 6.804133 8.042590 7.147504 9.022887 7.256876 33 H 5.687867 7.593081 7.199487 11.312913 8.078859 34 H 2.488024 4.243590 3.227798 7.126643 3.828781 35 H 2.120851 4.259244 4.328791 9.803539 5.703660 36 H 3.488675 1.079887 2.209992 6.601592 2.936685 37 H 4.818153 2.734772 2.724681 4.588539 2.160856 38 H 6.861846 5.068292 4.649363 2.673666 3.405601 39 H 6.185299 5.879685 4.636447 2.673585 3.405832 40 H 3.776375 4.027551 2.685850 4.597476 2.150748 41 H 4.924708 7.180027 6.336570 9.862502 6.983308 42 H 7.639927 10.041114 9.638480 13.991998 10.646735 43 H 6.488475 8.720481 8.631214 13.624342 9.850679 44 H 3.342569 5.069289 4.941315 9.816966 6.063126 45 H 2.572010 3.923565 3.506253 8.053339 4.429974 46 H 2.756918 4.791078 4.173839 8.553373 5.068228 47 H 2.695008 4.494720 4.395674 9.426601 5.580980 48 H 3.437686 5.711743 5.399015 10.228883 6.520740 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038060 9.086350 9.047956 7.954690 6.739799 27 C 8.738546 9.656460 9.421635 8.214824 7.122568 28 C 10.120463 11.042326 10.789782 9.564594 8.492850 29 C 10.854595 11.875541 11.751700 10.584782 9.432887 30 C 10.305554 11.423921 11.461393 10.390622 9.153038 31 C 8.942666 10.082209 10.175407 9.153631 7.886720 32 H 8.057362 8.513244 8.222656 7.434712 6.917399 33 H 9.090672 10.065601 10.130635 9.236241 8.169374 34 H 5.154221 6.040927 5.872247 4.756055 3.572887 35 H 6.798323 8.069837 8.394567 7.545689 6.169632 36 H 2.924797 4.245389 5.261257 5.280194 4.283862 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326010 9.129250 8.760768 7.498892 6.507905 42 H 11.933875 12.945211 12.795226 11.608924 10.477272 43 H 11.013759 12.184186 12.307336 11.285665 10.016053 44 H 7.009875 8.170693 8.489965 7.733025 6.498096 45 H 5.365412 6.456690 6.742030 6.029519 4.847043 46 H 6.425009 7.410648 7.279891 6.124865 4.893505 47 H 6.780288 7.933948 8.075636 7.110545 5.798312 48 H 7.825451 8.926254 8.915570 7.805007 6.523221 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532187 5.462030 6.242901 7.012853 7.067991 33 H 3.045895 3.541813 3.909826 3.885620 3.429386 34 H 3.199680 3.616849 5.002720 5.884061 5.638903 35 H 2.743146 4.022336 4.969871 5.021932 4.066191 36 H 7.287319 8.326279 9.605115 10.008580 9.167335 37 H 8.326639 9.165943 10.529958 11.148030 10.475265 38 H 10.060348 10.675476 12.061593 12.863436 12.365209 39 H 8.191118 8.268987 9.570571 10.685162 10.631307 40 H 5.930199 6.197153 7.547881 8.539824 8.353044 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991176 4.918364 4.970055 4.035698 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347293 3.693904 4.799842 5.516126 5.289560 47 H 4.007517 4.730845 5.656448 5.989886 5.435206 48 H 2.667807 3.178180 3.938529 4.280684 3.910522 31 32 33 34 35 31 C 0.000000 32 H 6.374564 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434302 4.969841 4.927900 0.000000 35 H 2.796884 7.125158 4.719169 3.514305 0.000000 36 H 7.806050 8.863840 8.517265 5.284326 5.202041 37 H 9.093767 8.522322 9.255525 5.683290 6.805696 38 H 11.009865 9.281971 10.905836 7.065008 8.938935 39 H 9.467028 7.469988 9.522394 5.036755 8.088361 40 H 7.143044 6.522867 7.582593 2.782078 5.628238 41 H 3.371853 5.124237 4.131556 3.185919 4.516428 42 H 3.388285 7.771007 4.647637 6.937097 6.028661 43 H 2.134574 7.861079 3.941262 6.556686 4.534351 44 H 2.800191 5.165189 2.693368 3.631612 2.579425 45 H 4.099313 4.605131 3.798218 2.526685 3.094740 46 H 4.288227 7.320814 6.178243 2.622830 3.062951 47 H 4.441879 8.546475 6.759155 3.892464 2.514695 48 H 3.111368 7.776540 5.647415 3.724587 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304459 0.000000 38 H 4.709010 2.464095 0.000000 39 H 6.294625 4.960210 4.302440 0.000000 40 H 4.753949 4.298274 4.959764 2.479107 0.000000 41 H 8.256798 8.866068 10.171240 7.448343 5.534979 42 H 11.070794 12.231113 13.937458 11.670274 9.564876 43 H 9.656350 11.097791 13.092276 11.580585 9.260339 44 H 5.955223 7.009469 8.973342 8.261382 6.070353 45 H 4.829195 5.475395 7.278166 6.601170 4.538535 46 H 5.804313 6.860671 8.437825 6.352979 4.008953 47 H 5.388542 6.968564 8.867168 7.527309 5.132944 48 H 6.710729 8.105300 9.917938 8.070450 5.680410 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485548 5.967389 4.507335 0.000000 45 H 4.552389 7.169372 6.066999 1.778024 0.000000 46 H 3.522393 6.479077 6.126358 4.755359 4.377985 47 H 4.895802 6.910306 6.019842 4.914846 4.848752 48 H 3.518348 5.183175 4.621485 4.442041 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722453 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8862374181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000032 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2774 373. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000084 -0.000002921 -0.000001261 2 9 -0.000000930 -0.000001323 -0.000000277 3 9 0.000000949 0.000002825 0.000000908 4 8 0.000000469 0.000000847 0.000000187 5 7 -0.000001977 0.000000829 0.000000684 6 7 -0.000002070 0.000001284 0.000001080 7 7 -0.000003007 0.000002117 0.000001626 8 7 0.000000642 -0.000000884 -0.000000389 9 7 0.000001336 0.000001288 0.000000210 10 6 -0.000002473 0.000002248 0.000001598 11 6 -0.000002559 0.000001150 0.000001325 12 6 -0.000001309 -0.000000297 0.000000247 13 6 -0.000000203 -0.000000017 0.000000165 14 6 0.000000623 -0.000001033 -0.000000550 15 6 0.000001785 -0.000000892 -0.000000821 16 6 0.000000271 -0.000001504 -0.000000799 17 6 0.000000248 -0.000002643 -0.000001151 18 6 0.000000490 -0.000001491 -0.000000678 19 6 0.000000978 0.000000861 -0.000000137 20 6 0.000000549 -0.000000855 -0.000000521 21 6 0.000000237 -0.000001401 -0.000000719 22 6 0.000000503 -0.000000843 -0.000000487 23 6 0.000001036 0.000000214 -0.000000140 24 6 0.000001316 0.000000729 -0.000000000 25 6 0.000001224 0.000000138 -0.000000177 26 6 -0.000000045 0.000000351 0.000000233 27 6 0.000000637 0.000001359 0.000000357 28 6 0.000000509 0.000001817 0.000000514 29 6 0.000000041 0.000001148 0.000000495 30 6 -0.000000365 0.000000048 0.000000123 31 6 -0.000000696 -0.000000145 -0.000000062 32 1 -0.000002732 0.000002888 0.000001944 33 1 -0.000002518 0.000000784 0.000001060 34 1 0.000000461 0.000000537 0.000000103 35 1 0.000000115 -0.000001706 -0.000000748 36 1 0.000000044 -0.000003234 -0.000001314 37 1 -0.000000258 -0.000002178 -0.000000820 38 1 0.000000075 -0.000001200 -0.000000521 39 1 0.000001793 0.000001570 0.000000152 40 1 0.000001507 0.000000552 -0.000000204 41 1 0.000000839 0.000001963 0.000000602 42 1 0.000000107 0.000001441 0.000000588 43 1 -0.000000800 -0.000000490 0.000000052 44 1 -0.000001857 -0.000000895 0.000000113 45 1 -0.000001470 -0.000000579 0.000000194 46 1 0.000002238 -0.000000209 -0.000000692 47 1 0.000002246 -0.000001625 -0.000001278 48 1 0.000001918 -0.000000621 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003234 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000056 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= -2.00D-11 DEPred=-5.92D-12 R= 3.38D+00 Trust test= 3.38D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.27519711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 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0.00000 0.00000 -1.04244 D48 -0.02056 0.00000 0.00000 0.00000 0.00000 -0.02055 D49 -3.13069 0.00000 0.00000 0.00000 0.00000 -3.13069 D50 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 D51 -1.06175 0.00000 0.00000 0.00000 0.00000 -1.06174 D52 -2.12277 0.00000 0.00000 0.00000 0.00000 -2.12277 D53 1.05028 0.00000 0.00000 0.00000 0.00000 1.05028 D54 1.01289 -0.00000 0.00000 0.00000 0.00000 1.01289 D55 3.10670 -0.00000 0.00000 0.00000 0.00000 3.10670 D56 -1.08309 -0.00000 0.00000 0.00000 0.00000 -1.08309 D57 -1.11980 0.00000 0.00000 0.00000 0.00000 -1.11980 D58 0.97401 0.00000 0.00000 0.00000 0.00000 0.97401 D59 3.06741 0.00000 0.00000 0.00000 0.00000 3.06741 D60 3.09466 0.00000 0.00000 0.00000 0.00000 3.09466 D61 -1.09471 0.00000 0.00000 0.00000 0.00000 -1.09471 D62 0.99868 0.00000 0.00000 0.00000 0.00000 0.99868 D63 2.35088 -0.00000 0.00000 0.00003 0.00003 2.35090 D64 -0.81313 0.00000 0.00000 0.00003 0.00003 -0.81310 D65 -1.79313 -0.00000 0.00000 0.00003 0.00003 -1.79310 D66 1.32605 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0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000033 0.000004 NO Predicted change in Energy=-2.634425D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962968 7.948306 6.665644 2 9 0 -2.010525 10.803494 2.889469 3 9 0 2.351585 9.527649 -0.056469 4 8 0 1.107005 8.410729 4.443504 5 7 0 1.133757 11.171691 5.057070 6 7 0 2.183350 10.902697 5.859225 7 7 0 2.699750 12.558014 4.411453 8 7 0 -0.483233 7.355958 6.490839 9 7 0 3.712842 4.223774 12.038460 10 6 0 3.095148 11.758147 5.437189 11 6 0 1.460169 12.154682 4.198914 12 6 0 -0.086816 10.393296 5.138230 13 6 0 -0.044895 9.172975 4.183262 14 6 0 -1.330330 8.308389 4.366554 15 6 0 -1.303937 7.079807 3.447389 16 6 0 -1.463454 7.861271 5.799183 17 6 0 -2.194619 7.256409 8.036309 18 6 0 -0.876043 7.013177 7.769884 19 6 0 2.938080 4.697208 11.319820 20 6 0 0.107404 6.424091 8.696801 21 6 0 -0.143048 6.371287 10.074291 22 6 0 0.779560 5.802828 10.938210 23 6 0 1.975701 5.284890 10.427237 24 6 0 2.242332 5.339658 9.054887 25 6 0 1.310071 5.907210 8.199054 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175938 9.352365 1.966553 28 6 0 1.266821 9.841261 0.672426 29 6 0 0.287973 10.639858 0.103565 30 6 0 -0.828556 10.957003 0.870745 31 6 0 -0.919289 10.467354 2.162873 32 1 0 4.076013 11.811316 5.887854 33 1 0 0.771400 12.538906 3.458885 34 1 0 0.972242 7.973961 5.304233 35 1 0 -2.195427 8.928854 4.119156 36 1 0 -2.751099 7.052127 8.938946 37 1 0 -1.057141 6.791668 10.479500 38 1 0 0.584306 5.765091 12.003823 39 1 0 3.171252 4.936928 8.667232 40 1 0 1.505680 5.947078 7.133791 41 1 0 1.965943 8.735295 2.374554 42 1 0 0.401517 11.001132 -0.911379 43 1 0 -1.627576 11.577905 0.483169 44 1 0 -0.935368 11.038200 4.904216 45 1 0 -0.170921 10.053446 6.171989 46 1 0 -0.416204 6.479059 3.655972 47 1 0 -2.191978 6.465904 3.611656 48 1 0 -1.283467 7.386419 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828949 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660088 4.226032 4.800651 0.000000 5 N 5.455353 3.836740 5.507655 2.828443 0.000000 6 N 5.988599 5.139832 6.075731 3.061484 1.348130 7 N 7.641803 5.251806 5.409867 4.442729 2.188846 8 N 2.555487 5.214210 7.457860 2.798746 4.385222 9 N 9.343754 12.639370 13.276725 9.055624 10.181603 10 C 7.261182 5.785338 5.975641 4.018125 2.082180 11 C 6.583502 3.947920 5.079785 3.768519 1.345083 12 C 4.072249 2.987616 5.803451 2.416283 1.449926 13 C 4.022086 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978254 5.882706 2.440696 3.840188 15 C 3.723418 3.830977 5.624215 2.928522 5.027618 16 C 1.734033 4.174015 7.184706 2.957538 4.272602 17 C 1.716917 6.253452 9.556127 5.014122 5.939982 18 C 2.539502 6.282675 8.831306 4.117091 5.356482 19 C 8.188611 11.525894 12.373241 8.026630 9.186759 20 C 3.984471 7.575612 9.554484 4.799632 6.069658 21 C 4.696574 8.646016 10.900372 6.117819 7.060214 22 C 6.071607 9.877929 11.714458 7.006395 7.971070 23 C 6.755281 10.156916 11.315935 6.806656 8.012615 24 C 6.293542 9.271067 10.028361 5.655554 7.157101 25 C 4.977578 7.949318 9.074469 4.518075 6.133344 26 C 5.240966 2.369173 3.620518 2.355908 2.961307 27 C 6.417428 3.620925 2.346378 2.650796 3.586506 28 C 7.575820 4.072120 1.344007 4.036458 4.583978 29 C 7.802175 3.615401 2.349706 4.947211 5.053257 30 C 6.869412 2.344325 3.607781 4.795260 4.628400 31 C 5.549519 1.353413 4.062898 3.679246 3.617660 32 H 8.066911 6.859443 6.597255 4.739741 3.123490 33 H 6.730707 3.327911 4.891050 4.257223 2.134192 34 H 4.164129 4.768044 5.749232 0.974567 3.211333 35 H 2.834642 2.249577 6.202396 3.358529 4.122314 36 H 2.452739 7.156632 10.634054 6.077809 6.865266 37 H 4.417634 8.637839 11.406650 6.613481 7.306667 38 H 6.770948 10.732666 12.756597 8.026895 8.819898 39 H 7.120632 9.728821 9.891892 5.845364 7.487117 40 H 4.918627 7.345934 8.076873 3.669627 5.634508 41 H 6.582322 4.511638 2.585811 2.263553 3.718125 42 H 8.834635 4.505934 2.589361 5.990215 6.015617 43 H 7.292479 2.556685 4.508712 5.761354 5.358222 44 H 4.094048 2.295704 6.139562 3.359635 2.079054 45 H 3.531406 3.836881 6.740415 2.705416 2.048342 46 H 4.207471 4.672272 5.544076 2.582968 5.136755 47 H 3.481204 4.401042 6.593435 3.918878 5.940890 48 H 4.619403 3.527799 4.881479 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482070 6.443339 0.000000 9 N 9.226608 11.342714 7.628481 0.000000 10 C 1.319579 1.359508 5.770118 10.036190 0.000000 11 C 2.201611 1.320761 5.661933 11.376833 2.088952 12 C 2.435770 3.602660 3.348450 10.005677 3.475211 13 C 3.281138 4.363902 2.969612 10.015952 4.256210 14 C 4.615674 5.856866 2.477354 10.048672 5.712439 15 C 5.708993 6.853443 3.164238 10.350435 6.722955 16 C 4.749006 6.427866 1.301753 8.885607 6.008124 17 C 6.099321 8.074741 2.308079 7.753205 7.416381 18 C 5.304607 7.403416 1.381215 6.859983 6.612607 19 C 8.300349 10.467789 6.487942 1.157946 9.191675 20 C 5.693794 7.918932 2.466475 5.385839 6.928481 21 C 6.611549 8.855779 3.731813 4.830907 7.810691 22 C 7.333169 9.587400 4.877087 3.508290 8.431430 23 C 7.243590 9.466374 5.082412 2.596086 8.249655 24 C 6.415850 8.595079 4.250708 3.508462 7.417010 25 C 5.585007 7.778839 2.869288 4.832008 6.711771 26 C 3.966889 4.255789 4.433909 11.371267 4.564695 27 C 4.309443 4.309956 5.216096 11.583680 4.638585 28 C 5.373039 4.838838 6.564552 12.912238 5.451623 29 C 6.065407 5.296592 7.223297 13.976322 6.130118 30 C 5.827474 5.248694 6.683728 13.808639 6.073689 31 C 4.845504 4.745989 5.348103 12.568458 5.338820 32 H 2.099663 2.152073 6.403166 9.774080 1.080750 33 H 3.229925 2.150880 6.134313 12.304577 3.150092 34 H 3.217498 4.979447 1.976960 8.180746 4.341023 35 H 5.108579 6.100738 3.321218 10.943528 6.142663 36 H 6.975697 8.973558 3.350934 7.706433 8.281760 37 H 6.981997 9.175303 4.069056 5.637125 8.205628 38 H 8.167498 10.404951 5.836394 3.487778 9.238060 39 H 6.667177 8.741563 4.893226 3.488135 7.547715 40 H 5.161580 7.248545 2.520736 5.647753 6.258865 41 H 4.109480 4.393246 4.984459 10.807245 4.448873 42 H 7.001835 6.003190 8.298367 14.986520 6.937797 43 H 6.624277 5.926026 7.431450 14.701295 6.846819 44 H 3.264476 3.970735 4.034936 10.905948 4.128856 45 H 2.522229 4.196797 2.734162 9.136967 3.756747 46 H 5.583957 6.872672 2.968150 9.612567 6.585674 47 H 6.624212 7.853820 3.464346 10.531147 7.700267 48 H 6.029487 6.830851 4.169259 11.308428 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827472 3.914017 2.551087 1.534592 0.000000 16 C 5.435239 2.956881 2.518745 1.506673 2.483358 17 C 7.216381 4.762536 4.810458 3.914174 4.677894 18 C 6.681676 4.355879 4.268418 3.669688 4.344134 19 C 10.416594 8.933502 8.936503 8.922324 9.254548 20 C 7.409497 5.334392 5.286926 4.936466 5.475233 21 C 8.398692 6.367449 6.524056 6.143310 6.765020 22 C 9.285871 7.447333 7.593875 7.342761 7.879343 23 C 9.287186 7.636975 7.628056 7.536794 7.918083 24 C 8.404571 6.804732 6.607454 6.599829 6.859168 25 C 7.419876 5.607575 5.350489 5.236930 5.548545 26 C 3.205172 2.506618 1.523976 2.531176 3.006355 27 C 3.594051 3.568980 2.537009 3.623710 3.675211 28 C 4.222016 4.698987 3.806990 4.768802 4.683465 29 C 4.521130 5.054612 4.348158 5.121301 5.137051 30 C 4.213004 4.367994 3.843130 4.414477 4.679501 31 C 3.557297 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181540 6.619169 7.568811 33 H 1.081515 2.856638 3.538440 4.810240 5.840284 34 H 4.351808 2.646194 1.931004 2.508570 3.070565 35 H 4.876035 2.762127 2.165293 1.092967 2.159861 36 H 8.138719 5.719026 5.868395 4.950106 5.679106 37 H 8.633918 6.514785 6.807193 6.304220 7.042338 38 H 10.124753 8.307048 8.553990 8.274182 8.860390 39 H 8.659656 7.269168 6.956556 7.080030 7.201806 40 H 6.866580 5.127100 4.638568 4.612629 4.771434 41 H 3.908491 3.821084 2.739791 3.875013 3.818865 42 H 5.344765 6.099648 5.431097 6.173065 6.106080 43 H 4.865553 5.044486 4.688204 5.085152 5.396686 44 H 2.735431 1.091195 2.189014 2.810151 4.234036 45 H 3.311899 1.091434 2.178565 2.765691 4.189236 46 H 6.002355 4.198432 2.770034 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401068 22 C 5.973098 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155741 3.758946 2.487256 3.722055 1.400474 26 C 3.861005 6.236262 5.758572 10.318900 6.777135 27 C 4.886595 7.252284 6.584913 10.595246 7.417061 28 C 6.136644 8.537552 7.934975 11.942419 8.798402 29 C 6.574808 8.974375 8.560385 12.966978 9.573348 30 C 5.854584 8.179598 7.946958 12.749735 9.092330 31 C 4.506721 6.814241 6.585725 11.490150 7.752050 32 H 6.804147 8.042627 7.147519 9.022842 7.256875 33 H 5.687868 7.593079 7.199477 11.312870 8.078838 34 H 2.488030 4.243599 3.227801 7.126634 3.828780 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818144 2.734780 2.724680 4.588539 2.160855 38 H 6.861840 5.068296 4.649363 2.673666 3.405600 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776384 4.027543 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336573 9.862503 6.983311 42 H 7.639927 10.041115 9.638479 13.991992 10.646733 43 H 6.488475 8.720481 8.631209 13.624324 9.850670 44 H 3.342562 5.069286 4.941294 9.816912 6.063092 45 H 2.572014 3.923577 3.506237 8.053281 4.429939 46 H 2.756918 4.791073 4.173848 8.553407 5.068248 47 H 2.695008 4.494714 4.395686 9.426641 5.581003 48 H 3.437686 5.711740 5.399022 10.228908 6.520754 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038040 9.086329 9.047946 7.954693 6.739806 27 C 8.738533 9.656447 9.421632 8.214834 7.122581 28 C 10.120450 11.042313 10.789780 9.564607 8.492865 29 C 10.854577 11.875523 11.751694 10.584791 9.432899 30 C 10.305531 11.423897 11.461381 10.390625 9.153046 31 C 8.942641 10.082184 10.175392 9.153631 7.886725 32 H 8.057335 8.513203 8.222624 7.434705 6.917409 33 H 9.090618 10.065542 10.130598 9.236236 8.169380 34 H 5.154210 6.040914 5.872240 4.756058 3.572895 35 H 6.798312 8.069826 8.394562 7.545693 6.169637 36 H 2.924805 4.245394 5.261253 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326002 9.129242 8.760770 7.498906 6.507920 42 H 11.933857 12.945194 12.795221 11.608934 10.477285 43 H 11.013733 12.184158 12.307320 11.285666 10.016059 44 H 7.009816 8.170630 8.489916 7.732996 6.498078 45 H 5.365355 6.456627 6.741977 6.029485 4.847020 46 H 6.425032 7.410677 7.279923 6.124894 4.893529 47 H 6.780317 7.933984 8.075672 7.110576 5.798336 48 H 7.825464 8.926273 8.915593 7.805031 6.523241 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462003 6.242865 7.012814 7.067958 33 H 3.045920 3.541857 3.909870 3.885648 3.429394 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287323 8.326283 9.605118 10.008582 9.167338 37 H 8.326609 9.165920 10.529934 11.148001 10.475230 38 H 10.060320 10.675456 12.061573 12.863409 12.365175 39 H 8.191130 8.269006 9.570594 10.685181 10.631321 40 H 5.930223 6.197181 7.547910 8.539851 8.353068 41 H 2.150819 1.082289 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918368 4.970059 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693906 4.799846 5.516131 5.289566 47 H 4.007518 4.730844 5.656447 5.989887 5.435208 48 H 2.667808 3.178177 3.938528 4.280686 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374540 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969839 4.927918 0.000000 35 H 2.796882 7.125156 4.719163 3.514308 0.000000 36 H 7.806053 8.863887 8.517266 5.284334 5.202043 37 H 9.093731 8.522286 9.255450 5.683274 6.805677 38 H 11.009830 9.281914 10.905758 7.064992 8.938920 39 H 9.467038 7.469990 9.522407 5.036762 8.088369 40 H 7.143065 6.522902 7.582631 2.782102 5.628251 41 H 3.371854 5.124215 4.131606 3.185920 4.516426 42 H 3.388285 7.770964 4.647663 6.937098 6.028659 43 H 2.134573 7.861045 3.941256 6.556686 4.534350 44 H 2.800193 5.165191 2.693354 3.631605 2.579421 45 H 4.099315 4.605137 3.798212 2.526674 3.094746 46 H 4.288232 7.320811 6.178268 2.622838 3.062951 47 H 4.441881 8.546474 6.759164 3.892472 2.514695 48 H 3.111372 7.776527 5.647434 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304483 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753934 4.298274 4.959765 2.479107 0.000000 41 H 8.256802 8.866052 10.171227 7.448366 5.535009 42 H 11.070796 12.231083 13.937431 11.670295 9.564904 43 H 9.656352 11.097752 13.092238 11.580597 9.260361 44 H 5.955225 7.009398 8.973267 8.261365 6.070358 45 H 4.829211 5.475330 7.278094 6.601145 4.538536 46 H 5.804305 6.860689 8.437854 6.353010 4.008973 47 H 5.388533 6.968591 8.867207 7.527340 5.132961 48 H 6.710725 8.105308 9.917956 8.070478 5.680430 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507337 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522394 6.479082 6.126364 4.755356 4.377984 47 H 4.895800 6.910308 6.019845 4.914842 4.848755 48 H 3.518343 5.183177 4.621492 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867732247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000068 -0.000008 0.000003 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2917 2782. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000119 -0.000002885 -0.000001118 2 9 -0.000001021 -0.000001324 -0.000000280 3 9 0.000001100 0.000002805 0.000000806 4 8 0.000000304 0.000000825 0.000000300 5 7 -0.000001902 0.000000622 0.000001071 6 7 -0.000002077 0.000001578 0.000001166 7 7 -0.000002675 0.000002202 0.000001597 8 7 0.000000517 -0.000000839 -0.000000905 9 7 0.000001297 0.000001189 0.000000167 10 6 -0.000002747 0.000002074 0.000001676 11 6 -0.000002432 0.000001175 0.000000965 12 6 -0.000001569 -0.000000202 0.000000341 13 6 0.000000069 0.000000004 -0.000000308 14 6 0.000000319 -0.000001236 -0.000000610 15 6 0.000001896 -0.000000824 -0.000000906 16 6 0.000000655 -0.000001480 -0.000000670 17 6 -0.000000048 -0.000002473 -0.000001019 18 6 0.000000361 -0.000001448 -0.000000738 19 6 0.000001005 0.000000972 -0.000000121 20 6 0.000000743 -0.000000940 -0.000000587 21 6 0.000000188 -0.000001386 -0.000000306 22 6 0.000000508 -0.000000977 -0.000000452 23 6 0.000000980 0.000000187 -0.000000104 24 6 0.000001469 0.000000720 0.000000157 25 6 0.000001286 0.000000181 -0.000000388 26 6 -0.000000003 0.000000421 0.000000025 27 6 0.000000140 0.000001592 0.000000663 28 6 0.000000565 0.000001711 0.000000764 29 6 0.000000057 0.000001122 0.000000344 30 6 -0.000000625 0.000000124 0.000000231 31 6 -0.000000077 -0.000000565 0.000000231 32 1 -0.000002818 0.000002934 0.000001934 33 1 -0.000002616 0.000000771 0.000000964 34 1 0.000000565 0.000000553 0.000000073 35 1 0.000000136 -0.000001802 -0.000000716 36 1 0.000000027 -0.000003222 -0.000001333 37 1 -0.000000285 -0.000002249 -0.000000867 38 1 0.000000032 -0.000001256 -0.000000588 39 1 0.000001805 0.000001607 0.000000112 40 1 0.000001512 0.000000622 -0.000000180 41 1 0.000000840 0.000002010 0.000000526 42 1 0.000000089 0.000001459 0.000000497 43 1 -0.000000846 -0.000000466 -0.000000035 44 1 -0.000001756 -0.000000907 0.000000189 45 1 -0.000001425 -0.000000519 0.000000108 46 1 0.000002188 -0.000000211 -0.000000699 47 1 0.000002255 -0.000001612 -0.000001276 48 1 0.000001894 -0.000000636 -0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003222 RMS 0.000001233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000096 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= -1.23D-11 DEPred=-2.63D-11 R= 4.66D-01 Trust test= 4.66D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.89281734D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37588 0.62412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 -0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 -0.00000 0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 -0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 -0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 -0.00000 0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 -0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 -0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 -0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 -0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 -0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 -0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 -0.00000 0.00000 2.13724 A41 2.15781 -0.00000 -0.00000 0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 0.00000 1.92598 A43 2.10937 0.00000 -0.00000 0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 -0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 -0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 -0.00000 0.00000 2.09825 A53 2.07959 0.00000 -0.00000 0.00000 -0.00000 2.07959 A54 2.08632 0.00000 -0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 -0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 0.00000 2.09123 A59 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 -0.00000 0.00000 2.08374 A65 2.09467 0.00000 -0.00000 0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 -0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 -0.00000 0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 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0.00001 -0.88044 D7 -2.97872 -0.00000 0.00001 -0.00000 0.00001 -2.97872 D8 0.00615 0.00000 0.00000 -0.00000 0.00000 0.00615 D9 3.08486 0.00000 -0.00000 -0.00000 -0.00000 3.08486 D10 -0.00736 0.00000 -0.00000 0.00000 -0.00000 -0.00736 D11 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D12 -3.07936 0.00000 0.00000 0.00000 0.00000 -3.07936 D13 0.07107 -0.00000 0.00000 0.00000 0.00000 0.07107 D14 -1.57113 -0.00000 -0.00001 0.00000 -0.00001 -1.57114 D15 2.57388 -0.00000 -0.00001 0.00000 -0.00001 2.57387 D16 0.52131 -0.00000 -0.00001 0.00000 -0.00001 0.52130 D17 1.49400 -0.00000 -0.00001 -0.00000 -0.00001 1.49398 D18 -0.64418 -0.00000 -0.00001 -0.00000 -0.00001 -0.64419 D19 -2.69675 -0.00000 -0.00001 -0.00000 -0.00001 -2.69676 D20 -0.00317 -0.00000 -0.00000 0.00000 -0.00000 -0.00317 D21 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00104 0.00000 -0.00000 0.00000 -0.00000 -0.00104 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00498 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 3.09466 D61 -1.09471 -0.00000 -0.00000 0.00000 -0.00000 -1.09471 D62 0.99868 -0.00000 -0.00000 0.00000 -0.00000 0.99868 D63 2.35090 0.00000 -0.00002 0.00000 -0.00002 2.35089 D64 -0.81310 -0.00000 -0.00002 0.00000 -0.00002 -0.81312 D65 -1.79310 0.00000 -0.00002 0.00000 -0.00002 -1.79312 D66 1.32608 -0.00000 -0.00002 0.00000 -0.00002 1.32606 D67 0.28789 -0.00000 -0.00002 0.00000 -0.00002 0.28788 D68 -2.87611 -0.00000 -0.00002 0.00000 -0.00002 -2.87612 D69 -0.01256 0.00000 0.00000 -0.00000 0.00000 -0.01256 D70 -3.14018 0.00000 0.00000 -0.00000 0.00000 -3.14018 D71 3.10510 -0.00000 0.00000 0.00000 0.00000 3.10511 D72 -0.02252 0.00000 0.00000 -0.00000 0.00000 -0.02251 D73 2.86187 0.00000 0.00003 0.00000 0.00003 2.86190 D74 -0.28085 0.00000 0.00003 0.00000 0.00003 -0.28082 D75 -0.29435 0.00000 0.00003 0.00000 0.00003 -0.29432 D76 2.84611 0.00000 0.00003 0.00000 0.00003 2.84614 D77 3.12918 -0.00000 -0.00000 0.00000 -0.00000 3.12918 D78 -0.03065 -0.00000 0.00000 0.00000 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0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.328427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962958 7.948339 6.665659 2 9 0 -2.010531 10.803485 2.889457 3 9 0 2.351589 9.527641 -0.056467 4 8 0 1.107007 8.410743 4.443512 5 7 0 1.133752 11.171704 5.057066 6 7 0 2.183334 10.902721 5.859238 7 7 0 2.699754 12.558015 4.411444 8 7 0 -0.483231 7.355963 6.490843 9 7 0 3.712834 4.223732 12.038446 10 6 0 3.095139 11.758164 5.437198 11 6 0 1.460175 12.154680 4.198896 12 6 0 -0.086822 10.393310 5.138223 13 6 0 -0.044896 9.172983 4.183263 14 6 0 -1.330328 8.308393 4.366559 15 6 0 -1.303930 7.079807 3.447400 16 6 0 -1.463451 7.861283 5.799190 17 6 0 -2.194610 7.256438 8.036323 18 6 0 -0.876038 7.013190 7.769892 19 6 0 2.938075 4.697176 11.319810 20 6 0 0.107407 6.424093 8.696804 21 6 0 -0.143053 6.371264 10.074292 22 6 0 0.779553 5.802793 10.938207 23 6 0 1.975699 5.284870 10.427232 24 6 0 2.242338 5.339664 9.054885 25 6 0 1.310079 5.907226 8.199056 26 6 0 0.061692 9.664238 2.744579 27 6 0 1.175940 9.352365 1.966554 28 6 0 1.266822 9.841253 0.672425 29 6 0 0.287970 10.639842 0.103558 30 6 0 -0.828561 10.956987 0.870734 31 6 0 -0.919292 10.467345 2.162865 32 1 0 4.075998 11.811340 5.887874 33 1 0 0.771415 12.538892 3.458853 34 1 0 0.972242 7.973974 5.304240 35 1 0 -2.195428 8.928854 4.119157 36 1 0 -2.751089 7.052167 8.938963 37 1 0 -1.057151 6.791631 10.479504 38 1 0 0.584291 5.765036 12.003818 39 1 0 3.171262 4.936945 8.667228 40 1 0 1.505695 5.947114 7.133795 41 1 0 1.965947 8.735301 2.374561 42 1 0 0.401514 11.001110 -0.911389 43 1 0 -1.627583 11.577882 0.483152 44 1 0 -0.935374 11.038213 4.904202 45 1 0 -0.170932 10.053466 6.171984 46 1 0 -0.416195 6.479063 3.655987 47 1 0 -2.191968 6.465901 3.611671 48 1 0 -1.283461 7.386413 2.399221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828942 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660083 4.226031 4.800651 0.000000 5 N 5.455336 3.836747 5.507657 2.828439 0.000000 6 N 5.988574 5.139839 6.075748 3.061489 1.348130 7 N 7.641787 5.251819 5.409862 4.442717 2.188846 8 N 2.555487 5.214215 7.457859 2.798747 4.385229 9 N 9.343754 12.639385 13.276723 9.055630 10.181633 10 C 7.261159 5.785349 5.975655 4.018122 2.082180 11 C 6.583490 3.947931 5.079771 3.768505 1.345083 12 C 4.072235 2.987616 5.803451 2.416282 1.449926 13 C 4.022080 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723427 3.830974 5.624215 2.928523 5.027618 16 C 1.734033 4.174014 7.184706 2.957537 4.272599 17 C 1.716917 6.253451 9.556125 5.014119 5.939973 18 C 2.539502 6.282679 8.831304 4.117090 5.356484 19 C 8.188612 11.525908 12.373239 8.026635 9.186787 20 C 3.984472 7.575620 9.554482 4.799633 6.069670 21 C 4.696574 8.646034 10.900378 6.117827 7.060242 22 C 6.071608 9.877948 11.714463 7.006404 7.971103 23 C 6.755282 10.156928 11.315933 6.806660 8.012638 24 C 6.293543 9.271069 10.028351 5.655552 7.157109 25 C 4.977579 7.949317 9.074459 4.518069 6.133345 26 C 5.240962 2.369173 3.620518 2.355908 2.961310 27 C 6.417425 3.620924 2.346378 2.650796 3.586507 28 C 7.575818 4.072120 1.344007 4.036458 4.583981 29 C 7.802173 3.615401 2.349706 4.947211 5.053263 30 C 6.869408 2.344324 3.607781 4.795260 4.628406 31 C 5.549514 1.353413 4.062899 3.679245 3.617666 32 H 8.066885 6.859454 6.597277 4.739741 3.123490 33 H 6.730701 3.327923 4.891018 4.257204 2.134192 34 H 4.164123 4.768044 5.749231 0.974567 3.211333 35 H 2.834640 2.249576 6.202398 3.358529 4.122316 36 H 2.452738 7.156629 10.634052 6.077805 6.865254 37 H 4.417633 8.637865 11.406662 6.613494 7.306704 38 H 6.770948 10.732690 12.756607 8.026907 8.819940 39 H 7.120634 9.728818 9.891876 5.845357 7.487118 40 H 4.918629 7.345923 8.076854 3.669611 5.634491 41 H 6.582320 4.511638 2.585811 2.263553 3.718123 42 H 8.834633 4.505935 2.589361 5.990215 6.015623 43 H 7.292475 2.556686 4.508712 5.761354 5.358230 44 H 4.094038 2.295704 6.139559 3.359635 2.079055 45 H 3.531386 3.836878 6.740416 2.705417 2.048341 46 H 4.207481 4.672269 5.544075 2.582969 5.136753 47 H 3.481219 4.401039 6.593436 3.918878 5.940889 48 H 4.619411 3.527795 4.881480 3.307977 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482075 6.443341 0.000000 9 N 9.226640 11.342740 7.628482 0.000000 10 C 1.319579 1.359508 5.770120 10.036219 0.000000 11 C 2.201611 1.320761 5.661938 11.376860 2.088952 12 C 2.435769 3.602661 3.348462 10.005706 3.475211 13 C 3.281142 4.363899 2.969617 10.015963 4.256211 14 C 4.615675 5.856864 2.477354 10.048671 5.712438 15 C 5.708997 6.853439 3.164230 10.350418 6.722955 16 C 4.748999 6.427861 1.301753 8.885607 6.008116 17 C 6.099301 8.074730 2.308079 7.753206 7.416363 18 C 5.304603 7.403414 1.381215 6.859984 6.612601 19 C 8.300378 10.467812 6.487943 1.157946 9.191700 20 C 5.693801 7.918938 2.466475 5.385840 6.928484 21 C 6.611571 8.855805 3.731817 4.830907 7.810712 22 C 7.333198 9.587430 4.877090 3.508290 8.431458 23 C 7.243613 9.466393 5.082413 2.596086 8.249674 24 C 6.415859 8.595078 4.250705 3.508462 7.417013 25 C 5.585007 7.778830 2.869284 4.832008 6.711764 26 C 3.966901 4.255790 4.433911 11.371275 4.564704 27 C 4.309458 4.309952 5.216096 11.583683 4.638595 28 C 5.373056 4.838837 6.564552 12.912240 5.451638 29 C 6.065423 5.296600 7.223298 13.976327 6.130135 30 C 5.827488 5.248707 6.683730 13.808649 6.073705 31 C 4.845515 4.745999 5.348106 12.568468 5.338832 32 H 2.099663 2.152073 6.403165 9.774109 1.080750 33 H 3.229925 2.150880 6.134318 12.304603 3.150092 34 H 3.217503 4.979438 1.976960 8.180751 4.341021 35 H 5.108580 6.100741 3.321219 10.943531 6.142664 36 H 6.975673 8.973543 3.350934 7.706436 8.281736 37 H 6.982024 9.175340 4.069062 5.637124 8.205657 38 H 8.167534 10.404993 5.836398 3.487779 9.238097 39 H 6.667181 8.741552 4.893222 3.488135 7.547710 40 H 5.161564 7.248516 2.520728 5.647753 6.258841 41 H 4.109494 4.393234 4.984459 10.807245 4.448879 42 H 7.001853 6.003200 8.298368 14.986524 6.937817 43 H 6.624290 5.926042 7.431453 14.701306 6.846837 44 H 3.264474 3.970739 4.034951 10.905981 4.128856 45 H 2.522224 4.196797 2.734177 9.137002 3.756744 46 H 5.583961 6.872664 2.968140 9.612545 6.585673 47 H 6.624213 7.853816 3.464336 10.531123 7.700266 48 H 6.029494 6.830849 4.169252 11.308412 6.893014 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340061 1.550130 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827466 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956880 2.518744 1.506673 2.483358 17 C 7.216375 4.762532 4.810455 3.914174 4.677897 18 C 6.681678 4.355887 4.268420 3.669688 4.344130 19 C 10.416619 8.933529 8.936512 8.922323 9.254532 20 C 7.409507 5.334407 5.286931 4.936466 5.475223 21 C 8.398721 6.367479 6.524070 6.143314 6.765010 22 C 9.285904 7.447365 7.593889 7.342764 7.879330 23 C 9.287207 7.636999 7.628064 7.536794 7.918069 24 C 8.404573 6.804745 6.607455 6.599825 6.859154 25 C 7.419871 5.607582 5.350487 5.236925 5.548533 26 C 3.205167 2.506618 1.523976 2.531176 3.006354 27 C 3.594038 3.568980 2.537009 3.623710 3.675211 28 C 4.222005 4.698987 3.806990 4.768802 4.683465 29 C 4.521128 5.054612 4.348157 5.121301 5.137050 30 C 4.213009 4.367994 3.843130 4.414477 4.679499 31 C 3.557301 3.090509 2.553811 3.112280 3.643266 32 H 3.132580 4.461150 5.181544 6.619169 7.568814 33 H 1.081515 2.856638 3.538429 4.810237 5.840274 34 H 4.351800 2.646198 1.931005 2.508568 3.070562 35 H 4.876038 2.762127 2.165293 1.092967 2.159861 36 H 8.138711 5.719019 5.868392 4.950106 5.679110 37 H 8.633959 6.514821 6.807212 6.304228 7.042331 38 H 10.124797 8.307087 8.554008 8.274186 8.860377 39 H 8.659648 7.269175 6.956553 7.080023 7.201791 40 H 6.866555 5.127092 4.638556 4.612620 4.771424 41 H 3.908473 3.821084 2.739792 3.875014 3.818866 42 H 5.344764 6.099648 5.431097 6.173065 6.106079 43 H 4.865563 5.044486 4.688204 5.085151 5.396684 44 H 2.735436 1.091195 2.189015 2.810154 4.234038 45 H 3.311901 1.091434 2.178565 2.765690 4.189235 46 H 6.002345 4.198432 2.770033 2.164948 1.092005 47 H 6.785661 4.710259 3.502132 2.169575 1.092006 48 H 5.788155 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715941 3.024192 2.501918 3.721187 1.401069 22 C 5.973101 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939433 3.765124 2.454939 2.421185 25 C 4.155738 3.758950 2.487257 3.722055 1.400474 26 C 3.861004 6.236261 5.758573 10.318908 6.777139 27 C 4.886594 7.252283 6.584913 10.595248 7.417061 28 C 6.136644 8.537551 7.934975 11.942421 8.798403 29 C 6.574808 8.974374 8.560386 12.966983 9.573350 30 C 5.854583 8.179597 7.946960 12.749743 9.092334 31 C 4.506720 6.814239 6.585728 11.490159 7.752055 32 H 6.804138 8.042604 7.147509 9.022866 7.256875 33 H 5.687867 7.593080 7.199483 11.312894 8.078850 34 H 2.488026 4.243594 3.227799 7.126639 3.828781 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209992 6.601591 2.936685 37 H 4.818150 2.734775 2.724681 4.588539 2.160856 38 H 6.861844 5.068293 4.649363 2.673666 3.405601 39 H 6.185301 5.879683 4.636447 2.673585 3.405832 40 H 3.776379 4.027548 2.685850 4.597475 2.150748 41 H 4.924709 7.180029 6.336572 9.862503 6.983310 42 H 7.639927 10.041114 9.638479 13.991995 10.646734 43 H 6.488475 8.720480 8.631211 13.624334 9.850675 44 H 3.342567 5.069287 4.941306 9.816943 6.063112 45 H 2.572012 3.923569 3.506246 8.053314 4.429959 46 H 2.756918 4.791076 4.173843 8.553387 5.068236 47 H 2.695008 4.494719 4.395679 9.426618 5.580990 48 H 3.437686 5.711742 5.399018 10.228893 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038052 9.086342 9.047952 7.954691 6.739801 27 C 8.738542 9.656455 9.421634 8.214828 7.122573 28 C 10.120458 11.042322 10.789782 9.564600 8.492856 29 C 10.854588 11.875534 11.751697 10.584786 9.432892 30 C 10.305545 11.423911 11.461388 10.390623 9.153041 31 C 8.942656 10.082199 10.175400 9.153630 7.886722 32 H 8.057351 8.513227 8.222641 7.434706 6.917400 33 H 9.090651 10.065577 10.130619 9.236237 8.169375 34 H 5.154218 6.040922 5.872244 4.756056 3.572890 35 H 6.798319 8.069833 8.394565 7.545691 6.169634 36 H 2.924800 4.245391 5.261256 5.280191 4.283858 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326008 9.129248 8.760769 7.498898 6.507911 42 H 11.933868 12.945205 12.795225 11.608928 10.477277 43 H 11.013749 12.184175 12.307329 11.285666 10.016055 44 H 7.009851 8.170667 8.489944 7.733012 6.498088 45 H 5.365389 6.456665 6.742007 6.029504 4.847032 46 H 6.425019 7.410660 7.279904 6.124877 4.893515 47 H 6.780300 7.933963 8.075652 7.110559 5.798323 48 H 7.825456 8.926262 8.915579 7.805017 6.523230 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532178 5.462018 6.242886 7.012837 7.067978 33 H 3.045904 3.541828 3.909842 3.885630 3.429388 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022335 4.969870 5.021930 4.066190 36 H 7.287321 8.326280 9.605116 10.008580 9.167336 37 H 8.326628 9.165934 10.529949 11.148019 10.475251 38 H 10.060337 10.675469 12.061586 12.863426 12.365195 39 H 8.191123 8.268994 9.570580 10.685169 10.631312 40 H 5.930208 6.197164 7.547893 8.539835 8.353054 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970056 4.035699 45 H 3.457270 4.471157 5.688350 6.113937 5.417756 46 H 3.347294 3.693906 4.799845 5.516129 5.289563 47 H 4.007517 4.730844 5.656448 5.989886 5.435206 48 H 2.667807 3.178179 3.938529 4.280685 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374554 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969839 4.927906 0.000000 35 H 2.796883 7.125157 4.719167 3.514306 0.000000 36 H 7.806050 8.863858 8.517265 5.284330 5.202042 37 H 9.093753 8.522309 9.255496 5.683285 6.805689 38 H 11.009851 9.281948 10.905804 7.065002 8.938929 39 H 9.467032 7.469984 9.522397 5.036757 8.088364 40 H 7.143052 6.522877 7.582606 2.782087 5.628243 41 H 3.371854 5.124227 4.131574 3.185920 4.516427 42 H 3.388285 7.770990 4.647646 6.937097 6.028660 43 H 2.134573 7.861066 3.941259 6.556686 4.534350 44 H 2.800192 5.165190 2.693363 3.631609 2.579424 45 H 4.099314 4.605133 3.798216 2.526680 3.094743 46 H 4.288229 7.320812 6.178253 2.622833 3.062951 47 H 4.441880 8.546474 6.759158 3.892467 2.514695 48 H 3.111370 7.776533 5.647422 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304468 0.000000 38 H 4.709013 2.464095 0.000000 39 H 6.294620 4.960210 4.302439 0.000000 40 H 4.753944 4.298274 4.959764 2.479107 0.000000 41 H 8.256800 8.866063 10.171236 7.448352 5.534991 42 H 11.070794 12.231101 13.937447 11.670283 9.564887 43 H 9.656350 11.097776 13.092261 11.580589 9.260347 44 H 5.955223 7.009441 8.973311 8.261373 6.070353 45 H 4.829201 5.475370 7.278137 6.601158 4.538533 46 H 5.804310 6.860678 8.437837 6.352992 4.008962 47 H 5.388540 6.968575 8.867184 7.527323 5.132953 48 H 6.710728 8.105303 9.917945 8.070462 5.680419 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485549 5.967390 4.507336 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522394 6.479080 6.126361 4.755358 4.377985 47 H 4.895802 6.910307 6.019843 4.914845 4.848754 48 H 3.518346 5.183176 4.621488 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865422436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000041 0.000005 -0.000001 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2773 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 -0.000002914 -0.000001237 2 9 -0.000000939 -0.000001336 -0.000000273 3 9 0.000000959 0.000002820 0.000000912 4 8 0.000000460 0.000000846 0.000000180 5 7 -0.000001960 0.000000804 0.000000797 6 7 -0.000002036 0.000001285 0.000001078 7 7 -0.000002983 0.000002152 0.000001659 8 7 0.000000652 -0.000000882 -0.000000386 9 7 0.000001337 0.000001268 0.000000211 10 6 -0.000002542 0.000002222 0.000001607 11 6 -0.000002482 0.000001165 0.000001201 12 6 -0.000001355 -0.000000242 0.000000269 13 6 -0.000000141 -0.000000070 0.000000109 14 6 0.000000544 -0.000001084 -0.000000581 15 6 0.000001800 -0.000000868 -0.000000839 16 6 0.000000340 -0.000001486 -0.000000766 17 6 0.000000264 -0.000002620 -0.000001146 18 6 0.000000475 -0.000001495 -0.000000679 19 6 0.000001057 0.000000838 -0.000000066 20 6 0.000000572 -0.000000863 -0.000000569 21 6 0.000000207 -0.000001362 -0.000000695 22 6 0.000000426 -0.000000830 -0.000000445 23 6 0.000001036 0.000000200 -0.000000160 24 6 0.000001353 0.000000730 -0.000000047 25 6 0.000001172 0.000000167 -0.000000215 26 6 -0.000000060 0.000000361 0.000000220 27 6 0.000000598 0.000001386 0.000000372 28 6 0.000000522 0.000001818 0.000000511 29 6 0.000000037 0.000001129 0.000000495 30 6 -0.000000383 0.000000057 0.000000131 31 6 -0.000000657 -0.000000155 -0.000000051 32 1 -0.000002757 0.000002888 0.000001936 33 1 -0.000002555 0.000000800 0.000001048 34 1 0.000000469 0.000000528 0.000000120 35 1 0.000000112 -0.000001718 -0.000000751 36 1 0.000000032 -0.000003237 -0.000001334 37 1 -0.000000243 -0.000002197 -0.000000826 38 1 0.000000071 -0.000001203 -0.000000508 39 1 0.000001804 0.000001562 0.000000138 40 1 0.000001507 0.000000549 -0.000000189 41 1 0.000000842 0.000001957 0.000000597 42 1 0.000000103 0.000001441 0.000000582 43 1 -0.000000798 -0.000000490 0.000000045 44 1 -0.000001850 -0.000000893 0.000000123 45 1 -0.000001465 -0.000000578 0.000000181 46 1 0.000002244 -0.000000217 -0.000000687 47 1 0.000002250 -0.000001614 -0.000001273 48 1 0.000001912 -0.000000616 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003237 RMS 0.000001227 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 0.000000042 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -8.64D-12 DEPred=-4.33D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.38029854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67337 0.32663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -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 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.809124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962960 7.948330 6.665654 2 9 0 -2.010529 10.803487 2.889461 3 9 0 2.351588 9.527644 -0.056468 4 8 0 1.107007 8.410740 4.443509 5 7 0 1.133753 11.171701 5.057067 6 7 0 2.183339 10.902714 5.859233 7 7 0 2.699751 12.558016 4.411446 8 7 0 -0.483232 7.355961 6.490842 9 7 0 3.712836 4.223744 12.038450 10 6 0 3.095141 11.758160 5.437194 11 6 0 1.460172 12.154682 4.198902 12 6 0 -0.086820 10.393305 5.138225 13 6 0 -0.044895 9.172980 4.183263 14 6 0 -1.330328 8.308391 4.366557 15 6 0 -1.303931 7.079806 3.447397 16 6 0 -1.463451 7.861279 5.799188 17 6 0 -2.194613 7.256430 8.036319 18 6 0 -0.876039 7.013186 7.769890 19 6 0 2.938076 4.697185 11.319813 20 6 0 0.107406 6.424092 8.696803 21 6 0 -0.143051 6.371272 10.074292 22 6 0 0.779556 5.802805 10.938208 23 6 0 1.975699 5.284875 10.427233 24 6 0 2.242335 5.339660 9.054885 25 6 0 1.310076 5.907219 8.199055 26 6 0 0.061693 9.664239 2.744580 27 6 0 1.175939 9.352366 1.966554 28 6 0 1.266822 9.841256 0.672425 29 6 0 0.287971 10.639847 0.103560 30 6 0 -0.828560 10.956992 0.870738 31 6 0 -0.919291 10.467348 2.162868 32 1 0 4.076002 11.811334 5.887867 33 1 0 0.771408 12.538898 3.458864 34 1 0 0.972243 7.973971 5.304238 35 1 0 -2.195427 8.928853 4.119156 36 1 0 -2.751092 7.052156 8.938958 37 1 0 -1.057146 6.791646 10.479503 38 1 0 0.584297 5.765055 12.003820 39 1 0 3.171256 4.936935 8.667229 40 1 0 1.505688 5.947099 7.133793 41 1 0 1.965946 8.735299 2.374559 42 1 0 0.401514 11.001117 -0.911386 43 1 0 -1.627581 11.577889 0.483158 44 1 0 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6.253451 9.556126 5.014120 5.939975 18 C 2.539502 6.282678 8.831305 4.117091 5.356484 19 C 8.188612 11.525904 12.373240 8.026634 9.186780 20 C 3.984472 7.575617 9.554483 4.799633 6.069667 21 C 4.696574 8.646028 10.900376 6.117825 7.060233 22 C 6.071608 9.877942 11.714462 7.006401 7.971093 23 C 6.755282 10.156924 11.315934 6.806659 8.012632 24 C 6.293543 9.271069 10.028355 5.655554 7.157109 25 C 4.977579 7.949318 9.074463 4.518072 6.133348 26 C 5.240963 2.369173 3.620518 2.355908 2.961309 27 C 6.417426 3.620924 2.346378 2.650796 3.586507 28 C 7.575818 4.072120 1.344007 4.036458 4.583980 29 C 7.802173 3.615401 2.349706 4.947211 5.053261 30 C 6.869408 2.344324 3.607781 4.795260 4.628404 31 C 5.549515 1.353413 4.062899 3.679245 3.617664 32 H 8.066892 6.859450 6.597269 4.739741 3.123490 33 H 6.730701 3.327919 4.891030 4.257211 2.134192 34 H 4.164125 4.768044 5.749231 0.974567 3.211333 35 H 2.834640 2.249576 6.202397 3.358529 4.122316 36 H 2.452738 7.156629 10.634052 6.077807 6.865257 37 H 4.417634 8.637856 11.406658 6.613490 7.306691 38 H 6.770948 10.732682 12.756604 8.026903 8.819926 39 H 7.120633 9.728820 9.891883 5.845361 7.487122 40 H 4.918628 7.345927 8.076862 3.669618 5.634500 41 H 6.582320 4.511638 2.585811 2.263553 3.718124 42 H 8.834633 4.505935 2.589361 5.990215 6.015621 43 H 7.292476 2.556686 4.508712 5.761354 5.358228 44 H 4.094040 2.295704 6.139561 3.359635 2.079055 45 H 3.531391 3.836879 6.740416 2.705416 2.048341 46 H 4.207479 4.672271 5.544076 2.582968 5.136754 47 H 3.481216 4.401041 6.593435 3.918878 5.940889 48 H 4.619409 3.527797 4.881479 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443341 0.000000 9 N 9.226632 11.342735 7.628482 0.000000 10 C 1.319579 1.359508 5.770120 10.036213 0.000000 11 C 2.201611 1.320761 5.661937 11.376854 2.088952 12 C 2.435769 3.602661 3.348458 10.005697 3.475211 13 C 3.281141 4.363900 2.969616 10.015960 4.256211 14 C 4.615674 5.856865 2.477354 10.048671 5.712438 15 C 5.708995 6.853440 3.164232 10.350422 6.722955 16 C 4.749001 6.427863 1.301753 8.885607 6.008118 17 C 6.099307 8.074733 2.308079 7.753206 7.416368 18 C 5.304605 7.403416 1.381215 6.859983 6.612603 19 C 8.300371 10.467808 6.487942 1.157946 9.191694 20 C 5.693800 7.918937 2.466475 5.385839 6.928485 21 C 6.611564 8.855797 3.731816 4.830907 7.810706 22 C 7.333190 9.587422 4.877089 3.508290 8.431450 23 C 7.243608 9.466389 5.082413 2.596086 8.249670 24 C 6.415860 8.595082 4.250706 3.508461 7.417016 25 C 5.585010 7.778836 2.869285 4.832008 6.711770 26 C 3.966896 4.255790 4.433911 11.371273 4.564700 27 C 4.309453 4.309953 5.216096 11.583683 4.638591 28 C 5.373050 4.838838 6.564552 12.912241 5.451633 29 C 6.065418 5.296598 7.223298 13.976326 6.130129 30 C 5.827483 5.248702 6.683730 13.808646 6.073699 31 C 4.845511 4.745995 5.348105 12.568465 5.338827 32 H 2.099663 2.152073 6.403166 9.774103 1.080750 33 H 3.229925 2.150880 6.134317 12.304597 3.150092 34 H 3.217501 4.979441 1.976960 8.180750 4.341021 35 H 5.108580 6.100740 3.321219 10.943530 6.142664 36 H 6.975680 8.973548 3.350934 7.706435 8.281743 37 H 6.982015 9.175327 4.069060 5.637124 8.205647 38 H 8.167523 10.404980 5.836397 3.487778 9.238085 39 H 6.667184 8.741560 4.893223 3.488135 7.547717 40 H 5.161573 7.248530 2.520731 5.647753 6.258853 41 H 4.109489 4.393239 4.984459 10.807246 4.448877 42 H 7.001847 6.003197 8.298368 14.986524 6.937810 43 H 6.624285 5.926037 7.431452 14.701303 6.846830 44 H 3.264475 3.970737 4.034946 10.905971 4.128856 45 H 2.522226 4.196797 2.734173 9.136992 3.756745 46 H 5.583959 6.872666 2.968143 9.612550 6.585673 47 H 6.624212 7.853818 3.464339 10.531129 7.700266 48 H 6.029491 6.830850 4.169254 11.308415 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550130 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827468 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956880 2.518745 1.506673 2.483358 17 C 7.216377 4.762533 4.810456 3.914174 4.677896 18 C 6.681678 4.355884 4.268419 3.669688 4.344131 19 C 10.416613 8.933521 8.936510 8.922323 9.254536 20 C 7.409504 5.334403 5.286930 4.936466 5.475226 21 C 8.398712 6.367469 6.524065 6.143313 6.765013 22 C 9.285894 7.447355 7.593885 7.342763 7.879334 23 C 9.287202 7.636992 7.628062 7.536794 7.918072 24 C 8.404575 6.804743 6.607456 6.599826 6.859157 25 C 7.419876 5.607581 5.350489 5.236927 5.548535 26 C 3.205169 2.506618 1.523976 2.531176 3.006355 27 C 3.594043 3.568980 2.537009 3.623710 3.675211 28 C 4.222009 4.698987 3.806990 4.768802 4.683464 29 C 4.521129 5.054613 4.348157 5.121301 5.137050 30 C 4.213008 4.367994 3.843130 4.414477 4.679500 31 C 3.557299 3.090509 2.553811 3.112280 3.643267 32 H 3.132580 4.461150 5.181542 6.619169 7.568812 33 H 1.081515 2.856638 3.538433 4.810238 5.840278 34 H 4.351803 2.646197 1.931005 2.508569 3.070562 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138713 5.719020 5.868393 4.950106 5.679109 37 H 8.633945 6.514809 6.807206 6.304225 7.042333 38 H 10.124783 8.307074 8.554002 8.274185 8.860381 39 H 8.659655 7.269175 6.956555 7.080025 7.201794 40 H 6.866567 5.127097 4.638561 4.612623 4.771426 41 H 3.908480 3.821084 2.739792 3.875013 3.818865 42 H 5.344765 6.099648 5.431097 6.173065 6.106079 43 H 4.865559 5.044486 4.688204 5.085152 5.396685 44 H 2.735435 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765690 4.189235 46 H 6.002348 4.198432 2.770034 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758949 2.487257 3.722055 1.400474 26 C 3.861004 6.236261 5.758573 10.318906 6.777138 27 C 4.886595 7.252283 6.584913 10.595248 7.417062 28 C 6.136644 8.537551 7.934975 11.942421 8.798403 29 C 6.574808 8.974374 8.560386 12.966982 9.573349 30 C 5.854583 8.179597 7.946959 12.749741 9.092333 31 C 4.506720 6.814239 6.585727 11.490157 7.752053 32 H 6.804141 8.042612 7.147513 9.022861 7.256876 33 H 5.687867 7.593079 7.199481 11.312888 8.078847 34 H 2.488028 4.243596 3.227800 7.126638 3.828781 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818148 2.734777 2.724680 4.588539 2.160855 38 H 6.861843 5.068294 4.649363 2.673665 3.405600 39 H 6.185302 5.879682 4.636447 2.673585 3.405832 40 H 3.776380 4.027546 2.685849 4.597475 2.150748 41 H 4.924709 7.180030 6.336573 9.862504 6.983311 42 H 7.639927 10.041114 9.638479 13.991995 10.646734 43 H 6.488475 8.720480 8.631211 13.624332 9.850674 44 H 3.342565 5.069286 4.941302 9.816934 6.063105 45 H 2.572012 3.923571 3.506243 8.053304 4.429953 46 H 2.756918 4.791076 4.173844 8.553392 5.068239 47 H 2.695008 4.494718 4.395681 9.426624 5.580993 48 H 3.437686 5.711741 5.399019 10.228897 6.520747 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038048 9.086338 9.047950 7.954693 6.739804 27 C 8.738539 9.656453 9.421634 8.214831 7.122577 28 C 10.120456 11.042319 10.789782 9.564603 8.492860 29 C 10.854584 11.875531 11.751697 10.584789 9.432895 30 C 10.305540 11.423906 11.461387 10.390625 9.153044 31 C 8.942651 10.082194 10.175398 9.153631 7.886724 32 H 8.057346 8.513221 8.222638 7.434710 6.917407 33 H 9.090640 10.065566 10.130614 9.236240 8.169379 34 H 5.154216 6.040920 5.872243 4.756058 3.572893 35 H 6.798317 8.069831 8.394564 7.545692 6.169635 36 H 2.924802 4.245392 5.261255 5.280189 4.283856 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129246 8.760770 7.498902 6.507916 42 H 11.933865 12.945201 12.795224 11.608931 10.477281 43 H 11.013743 12.184170 12.307327 11.285667 10.016057 44 H 7.009839 8.170655 8.489936 7.733008 6.498086 45 H 5.365377 6.456653 6.741998 6.029499 4.847030 46 H 6.425022 7.410664 7.279909 6.124881 4.893518 47 H 6.780306 7.933969 8.075657 7.110563 5.798325 48 H 7.825458 8.926265 8.915583 7.805020 6.523232 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532174 5.462013 6.242878 7.012829 7.067971 33 H 3.045910 3.541839 3.909852 3.885637 3.429391 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066189 36 H 7.287321 8.326281 9.605117 10.008581 9.167336 37 H 8.326621 9.165929 10.529944 11.148013 10.475244 38 H 10.060331 10.675465 12.061582 12.863421 12.365189 39 H 8.191126 8.269000 9.570586 10.685175 10.631316 40 H 5.930214 6.197172 7.547900 8.539842 8.353060 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970057 4.035700 45 H 3.457270 4.471157 5.688349 6.113937 5.417756 46 H 3.347295 3.693906 4.799846 5.516130 5.289565 47 H 4.007517 4.730844 5.656447 5.989886 5.435207 48 H 2.667807 3.178178 3.938528 4.280686 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374549 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969839 4.927911 0.000000 35 H 2.796883 7.125157 4.719166 3.514307 0.000000 36 H 7.806050 8.863868 8.517264 5.284331 5.202042 37 H 9.093746 8.522301 9.255480 5.683281 6.805685 38 H 11.009844 9.281938 10.905789 7.064999 8.938926 39 H 9.467035 7.469991 9.522404 5.036760 8.088366 40 H 7.143058 6.522890 7.582618 2.782094 5.628246 41 H 3.371854 5.124223 4.131586 3.185920 4.516426 42 H 3.388285 7.770981 4.647653 6.937098 6.028660 43 H 2.134573 7.861059 3.941258 6.556686 4.534350 44 H 2.800193 5.165190 2.693360 3.631608 2.579423 45 H 4.099314 4.605134 3.798215 2.526678 3.094745 46 H 4.288231 7.320811 6.178259 2.622834 3.062951 47 H 4.441881 8.546473 6.759161 3.892468 2.514695 48 H 3.111371 7.776530 5.647427 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304473 0.000000 38 H 4.709016 2.464095 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753941 4.298274 4.959764 2.479107 0.000000 41 H 8.256801 8.866059 10.171233 7.448358 5.534999 42 H 11.070795 12.231095 13.937442 11.670288 9.564894 43 H 9.656350 11.097768 13.092254 11.580593 9.260353 44 H 5.955222 7.009426 8.973296 8.261372 6.070357 45 H 4.829203 5.475356 7.278123 6.601156 4.538537 46 H 5.804309 6.860681 8.437842 6.352995 4.008963 47 H 5.388538 6.968580 8.867191 7.527326 5.132953 48 H 6.710727 8.105305 9.917948 8.070465 5.680421 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507337 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522394 6.479081 6.126363 4.755358 4.377984 47 H 4.895801 6.910307 6.019844 4.914844 4.848754 48 H 3.518344 5.183176 4.621490 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865848054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000012 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2239 1111. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3617 727. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000030 -0.000002883 -0.000001210 2 9 -0.000000967 -0.000001324 -0.000000269 3 9 0.000000987 0.000002822 0.000000897 4 8 0.000000432 0.000000849 0.000000212 5 7 -0.000001961 0.000000717 0.000000805 6 7 -0.000002059 0.000001415 0.000001170 7 7 -0.000002910 0.000002095 0.000001624 8 7 0.000000599 -0.000000923 -0.000000442 9 7 0.000001285 0.000001266 0.000000157 10 6 -0.000002578 0.000002218 0.000001610 11 6 -0.000002460 0.000001199 0.000001160 12 6 -0.000001400 -0.000000267 0.000000281 13 6 -0.000000092 -0.000000039 0.000000041 14 6 0.000000506 -0.000001109 -0.000000602 15 6 0.000001823 -0.000000865 -0.000000850 16 6 0.000000423 -0.000001499 -0.000000747 17 6 0.000000249 -0.000002592 -0.000001118 18 6 0.000000481 -0.000001488 -0.000000710 19 6 0.000001276 0.000000729 0.000000141 20 6 0.000000616 -0.000000879 -0.000000555 21 6 0.000000207 -0.000001382 -0.000000699 22 6 0.000000272 -0.000000801 -0.000000414 23 6 0.000000938 0.000000249 -0.000000233 24 6 0.000001396 0.000000754 -0.000000171 25 6 0.000001128 0.000000226 -0.000000234 26 6 -0.000000043 0.000000367 0.000000201 27 6 0.000000535 0.000001429 0.000000415 28 6 0.000000511 0.000001803 0.000000563 29 6 0.000000046 0.000001125 0.000000471 30 6 -0.000000424 0.000000060 0.000000132 31 6 -0.000000555 -0.000000236 -0.000000005 32 1 -0.000002773 0.000002904 0.000001942 33 1 -0.000002556 0.000000768 0.000001017 34 1 0.000000480 0.000000540 0.000000101 35 1 0.000000109 -0.000001723 -0.000000744 36 1 0.000000038 -0.000003221 -0.000001335 37 1 -0.000000245 -0.000002227 -0.000000832 38 1 0.000000071 -0.000001246 -0.000000498 39 1 0.000001841 0.000001571 0.000000150 40 1 0.000001526 0.000000577 -0.000000163 41 1 0.000000846 0.000001975 0.000000588 42 1 0.000000096 0.000001441 0.000000570 43 1 -0.000000811 -0.000000493 0.000000029 44 1 -0.000001841 -0.000000890 0.000000122 45 1 -0.000001458 -0.000000567 0.000000175 46 1 0.000002230 -0.000000212 -0.000000689 47 1 0.000002247 -0.000001617 -0.000001272 48 1 0.000001908 -0.000000619 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003221 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000026 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= -1.82D-12 DEPred=-7.81D-12 R= 2.33D-01 Trust test= 2.33D-01 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.16016643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 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D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.688975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962958 7.948342 6.665661 2 9 0 -2.010532 10.803484 2.889455 3 9 0 2.351589 9.527640 -0.056467 4 8 0 1.107006 8.410745 4.443512 5 7 0 1.133753 11.171705 5.057064 6 7 0 2.183332 10.902724 5.859241 7 7 0 2.699758 12.558011 4.411442 8 7 0 -0.483231 7.355965 6.490844 9 7 0 3.712835 4.223728 12.038444 10 6 0 3.095139 11.758164 5.437200 11 6 0 1.460180 12.154677 4.198892 12 6 0 -0.086823 10.393312 5.138222 13 6 0 -0.044897 9.172984 4.183263 14 6 0 -1.330329 8.308394 4.366560 15 6 0 -1.303931 7.079808 3.447402 16 6 0 -1.463450 7.861285 5.799192 17 6 0 -2.194610 7.256441 8.036324 18 6 0 -0.876037 7.013192 7.769893 19 6 0 2.938075 4.697174 11.319809 20 6 0 0.107407 6.424094 8.696805 21 6 0 -0.143056 6.371257 10.074292 22 6 0 0.779550 5.802785 10.938206 23 6 0 1.975700 5.284868 10.427231 24 6 0 2.242341 5.339670 9.054885 25 6 0 1.310082 5.907233 8.199057 26 6 0 0.061691 9.664238 2.744579 27 6 0 1.175939 9.352365 1.966554 28 6 0 1.266822 9.841252 0.672425 29 6 0 0.287970 10.639839 0.103556 30 6 0 -0.828562 10.956985 0.870733 31 6 0 -0.919294 10.467344 2.162864 32 1 0 4.075997 11.811340 5.887880 33 1 0 0.771422 12.538887 3.458845 34 1 0 0.972242 7.973976 5.304241 35 1 0 -2.195428 8.928855 4.119158 36 1 0 -2.751089 7.052170 8.938965 37 1 0 -1.057156 6.791619 10.479503 38 1 0 0.584286 5.765022 12.003816 39 1 0 3.171267 4.936956 8.667228 40 1 0 1.505700 5.947126 7.133796 41 1 0 1.965946 8.735301 2.374561 42 1 0 0.401513 11.001107 -0.911390 43 1 0 -1.627584 11.577879 0.483150 44 1 0 -0.935374 11.038216 4.904199 45 1 0 -0.170934 10.053470 6.171983 46 1 0 -0.416196 6.479064 3.655989 47 1 0 -2.191969 6.465902 3.611674 48 1 0 -1.283462 7.386414 2.399223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828942 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660082 4.226031 4.800651 0.000000 5 N 5.455336 3.836749 5.507656 2.828438 0.000000 6 N 5.988571 5.139841 6.075752 3.061490 1.348130 7 N 7.641787 5.251823 5.409860 4.442713 2.188846 8 N 2.555487 5.214215 7.457859 2.798747 4.385229 9 N 9.343755 12.639387 13.276722 9.055630 10.181636 10 C 7.261157 5.785352 5.975658 4.018122 2.082180 11 C 6.583490 3.947935 5.079766 3.768501 1.345083 12 C 4.072235 2.987616 5.803450 2.416282 1.449926 13 C 4.022080 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882707 2.440696 3.840188 15 C 3.723427 3.830973 5.624216 2.928523 5.027617 16 C 1.734033 4.174015 7.184706 2.957536 4.272598 17 C 1.716917 6.253452 9.556125 5.014118 5.939973 18 C 2.539502 6.282680 8.831304 4.117090 5.356485 19 C 8.188612 11.525910 12.373238 8.026635 9.186790 20 C 3.984472 7.575621 9.554481 4.799633 6.069671 21 C 4.696574 8.646038 10.900379 6.117830 7.060249 22 C 6.071608 9.877952 11.714465 7.006406 7.971109 23 C 6.755282 10.156930 11.315932 6.806660 8.012641 24 C 6.293544 9.271069 10.028348 5.655550 7.157106 25 C 4.977580 7.949316 9.074456 4.518066 6.133341 26 C 5.240962 2.369173 3.620518 2.355908 2.961311 27 C 6.417425 3.620924 2.346378 2.650796 3.586507 28 C 7.575818 4.072120 1.344007 4.036458 4.583981 29 C 7.802173 3.615401 2.349706 4.947211 5.053264 30 C 6.869408 2.344325 3.607781 4.795260 4.628408 31 C 5.549515 1.353413 4.062899 3.679245 3.617668 32 H 8.066881 6.859457 6.597282 4.739741 3.123490 33 H 6.730703 3.327927 4.891008 4.257199 2.134192 34 H 4.164122 4.768044 5.749231 0.974567 3.211332 35 H 2.834640 2.249576 6.202399 3.358529 4.122316 36 H 2.452738 7.156629 10.634052 6.077805 6.865254 37 H 4.417633 8.637871 11.406666 6.613498 7.306715 38 H 6.770947 10.732696 12.756610 8.026910 8.819949 39 H 7.120634 9.728815 9.891871 5.845353 7.487112 40 H 4.918629 7.345919 8.076849 3.669605 5.634481 41 H 6.582320 4.511638 2.585811 2.263553 3.718122 42 H 8.834633 4.505934 2.589362 5.990215 6.015624 43 H 7.292476 2.556686 4.508712 5.761354 5.358232 44 H 4.094040 2.295704 6.139558 3.359635 2.079055 45 H 3.531385 3.836878 6.740416 2.705418 2.048341 46 H 4.207481 4.672268 5.544075 2.582969 5.136753 47 H 3.481220 4.401038 6.593437 3.918878 5.940889 48 H 4.619411 3.527793 4.881481 3.307977 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443340 0.000000 9 N 9.226642 11.342741 7.628482 0.000000 10 C 1.319579 1.359508 5.770118 10.036219 0.000000 11 C 2.201611 1.320761 5.661937 11.376862 2.088952 12 C 2.435769 3.602661 3.348463 10.005710 3.475211 13 C 3.281144 4.363898 2.969617 10.015965 4.256212 14 C 4.615675 5.856864 2.477354 10.048672 5.712438 15 C 5.708998 6.853438 3.164230 10.350417 6.722955 16 C 4.748997 6.427860 1.301753 8.885607 6.008115 17 C 6.099299 8.074729 2.308079 7.753206 7.416360 18 C 5.304602 7.403414 1.381215 6.859984 6.612599 19 C 8.300380 10.467812 6.487943 1.157947 9.191700 20 C 5.693801 7.918937 2.466475 5.385840 6.928483 21 C 6.611575 8.855811 3.731818 4.830907 7.810717 22 C 7.333203 9.587436 4.877090 3.508291 8.431462 23 C 7.243614 9.466392 5.082413 2.596086 8.249673 24 C 6.415855 8.595071 4.250705 3.508462 7.417006 25 C 5.585001 7.778822 2.869283 4.832008 6.711756 26 C 3.966904 4.255790 4.433912 11.371276 4.564706 27 C 4.309462 4.309950 5.216096 11.583683 4.638597 28 C 5.373060 4.838836 6.564552 12.912241 5.451641 29 C 6.065427 5.296601 7.223298 13.976328 6.130139 30 C 5.827492 5.248709 6.683731 13.808650 6.073709 31 C 4.845518 4.746001 5.348107 12.568470 5.338835 32 H 2.099663 2.152073 6.403163 9.774108 1.080750 33 H 3.229925 2.150880 6.134318 12.304605 3.150092 34 H 3.217503 4.979435 1.976959 8.180752 4.341019 35 H 5.108580 6.100742 3.321219 10.943531 6.142665 36 H 6.975670 8.973543 3.350934 7.706436 8.281733 37 H 6.982032 9.175350 4.069063 5.637124 8.205666 38 H 8.167542 10.405002 5.836399 3.487779 9.238105 39 H 6.667173 8.741540 4.893220 3.488135 7.547699 40 H 5.161553 7.248502 2.520726 5.647753 6.258827 41 H 4.109497 4.393230 4.984459 10.807245 4.448880 42 H 7.001857 6.003201 8.298368 14.986525 6.937821 43 H 6.624294 5.926046 7.431453 14.701308 6.846841 44 H 3.264473 3.970739 4.034953 10.905986 4.128856 45 H 2.522223 4.196797 2.734179 9.137008 3.756743 46 H 5.583962 6.872661 2.968140 9.612544 6.585673 47 H 6.624214 7.853815 3.464336 10.531121 7.700266 48 H 6.029496 6.830848 4.169252 11.308411 6.893015 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340059 1.550131 0.000000 14 C 4.754886 2.547283 1.559951 0.000000 15 C 5.827464 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956881 2.518744 1.506673 2.483358 17 C 7.216376 4.762533 4.810455 3.914174 4.677896 18 C 6.681679 4.355889 4.268421 3.669688 4.344129 19 C 10.416621 8.933533 8.936514 8.922323 9.254531 20 C 7.409507 5.334410 5.286932 4.936466 5.475223 21 C 8.398728 6.367486 6.524073 6.143315 6.765008 22 C 9.285911 7.447372 7.593893 7.342765 7.879329 23 C 9.287208 7.637003 7.628066 7.536794 7.918068 24 C 8.404568 6.804745 6.607454 6.599825 6.859153 25 C 7.419865 5.607580 5.350485 5.236924 5.548533 26 C 3.205165 2.506618 1.523976 2.531176 3.006354 27 C 3.594034 3.568979 2.537009 3.623711 3.675212 28 C 4.222002 4.698986 3.806990 4.768802 4.683465 29 C 4.521127 5.054612 4.348157 5.121301 5.137049 30 C 4.213010 4.367994 3.843130 4.414477 4.679498 31 C 3.557302 3.090509 2.553811 3.112280 3.643266 32 H 3.132580 4.461150 5.181544 6.619169 7.568814 33 H 1.081515 2.856638 3.538426 4.810236 5.840271 34 H 4.351797 2.646198 1.931005 2.508568 3.070562 35 H 4.876039 2.762127 2.165293 1.092967 2.159861 36 H 8.138713 5.719019 5.868392 4.950105 5.679110 37 H 8.633971 6.514831 6.807217 6.304230 7.042329 38 H 10.124807 8.307096 8.554012 8.274188 8.860375 39 H 8.659639 7.269171 6.956550 7.080022 7.201791 40 H 6.866544 5.127086 4.638551 4.612618 4.771425 41 H 3.908467 3.821084 2.739792 3.875014 3.818867 42 H 5.344763 6.099647 5.431096 6.173065 6.106078 43 H 4.865565 5.044486 4.688204 5.085151 5.396683 44 H 2.735438 1.091195 2.189015 2.810155 4.234039 45 H 3.311901 1.091434 2.178565 2.765689 4.189235 46 H 6.002342 4.198433 2.770033 2.164948 1.092005 47 H 6.785660 4.710259 3.502132 2.169575 1.092006 48 H 5.788153 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227894 0.000000 21 C 4.715942 3.024192 2.501918 3.721187 1.401069 22 C 5.973101 4.402233 3.774157 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539943 4.939434 3.765124 2.454939 2.421185 25 C 4.155738 3.758950 2.487257 3.722056 1.400473 26 C 3.861004 6.236261 5.758573 10.318909 6.777139 27 C 4.886594 7.252282 6.584913 10.595249 7.417062 28 C 6.136644 8.537551 7.934975 11.942421 8.798403 29 C 6.574808 8.974374 8.560386 12.966983 9.573350 30 C 5.854584 8.179597 7.946960 12.749744 9.092334 31 C 4.506720 6.814240 6.585728 11.490161 7.752056 32 H 6.804136 8.042601 7.147506 9.022865 7.256872 33 H 5.687867 7.593082 7.199484 11.312896 8.078851 34 H 2.488026 4.243593 3.227799 7.126640 3.828781 35 H 2.120851 4.259244 4.328790 9.803538 5.703659 36 H 3.488675 1.079887 2.209992 6.601592 2.936685 37 H 4.818151 2.734773 2.724681 4.588539 2.160856 38 H 6.861845 5.068292 4.649363 2.673666 3.405601 39 H 6.185300 5.879684 4.636447 2.673585 3.405832 40 H 3.776378 4.027549 2.685850 4.597475 2.150748 41 H 4.924709 7.180029 6.336572 9.862503 6.983309 42 H 7.639927 10.041114 9.638480 13.991996 10.646735 43 H 6.488475 8.720481 8.631212 13.624336 9.850676 44 H 3.342568 5.069290 4.941310 9.816948 6.063116 45 H 2.572012 3.923570 3.506249 8.053319 4.429963 46 H 2.756918 4.791076 4.173842 8.553386 5.068235 47 H 2.695008 4.494718 4.395679 9.426616 5.580989 48 H 3.437686 5.711741 5.399017 10.228892 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386966 0.000000 26 C 8.038055 9.086345 9.047953 7.954689 6.739799 27 C 8.738544 9.656458 9.421634 8.214826 7.122571 28 C 10.120461 11.042324 10.789782 9.564597 8.492854 29 C 10.854591 11.875537 11.751698 10.584784 9.432889 30 C 10.305548 11.423914 11.461389 10.390622 9.153039 31 C 8.942660 10.082202 10.175402 9.153629 7.886720 32 H 8.057354 8.513230 8.222639 7.434698 6.917391 33 H 9.090658 10.065584 10.130621 9.236232 8.169369 34 H 5.154220 6.040924 5.872245 4.756054 3.572887 35 H 6.798320 8.069834 8.394565 7.545690 6.169633 36 H 2.924799 4.245390 5.261256 5.280192 4.283860 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326010 9.129250 8.760769 7.498895 6.507909 42 H 11.933871 12.945207 12.795225 11.608926 10.477275 43 H 11.013752 12.184178 12.307331 11.285664 10.016054 44 H 7.009860 8.170675 8.489949 7.733013 6.498088 45 H 5.365397 6.456672 6.742012 6.029505 4.847031 46 H 6.425017 7.410658 7.279903 6.124877 4.893516 47 H 6.780298 7.933960 8.075650 7.110559 5.798324 48 H 7.825455 8.926261 8.915579 7.805017 6.523229 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532182 5.462022 6.242891 7.012842 7.067983 33 H 3.045899 3.541820 3.909833 3.885623 3.429386 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022335 4.969871 5.021931 4.066190 36 H 7.287320 8.326280 9.605116 10.008580 9.167336 37 H 8.326633 9.165939 10.529954 11.148024 10.475257 38 H 10.060341 10.675472 12.061590 12.863430 12.365200 39 H 8.191119 8.268990 9.570575 10.685165 10.631309 40 H 5.930203 6.197159 7.547887 8.539830 8.353049 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991177 4.918364 4.970055 4.035698 45 H 3.457270 4.471157 5.688349 6.113937 5.417755 46 H 3.347294 3.693906 4.799845 5.516128 5.289562 47 H 4.007517 4.730845 5.656448 5.989886 5.435206 48 H 2.667807 3.178179 3.938529 4.280684 3.910523 31 32 33 34 35 31 C 0.000000 32 H 6.374558 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434302 4.969838 4.927902 0.000000 35 H 2.796883 7.125158 4.719168 3.514306 0.000000 36 H 7.806050 8.863854 8.517268 5.284329 5.202042 37 H 9.093759 8.522316 9.255508 5.683288 6.805691 38 H 11.009856 9.281955 10.905815 7.065005 8.938931 39 H 9.467029 7.469972 9.522388 5.036754 8.088363 40 H 7.143048 6.522863 7.582594 2.782080 5.628241 41 H 3.371854 5.124230 4.131564 3.185920 4.516428 42 H 3.388285 7.770996 4.647640 6.937097 6.028661 43 H 2.134573 7.861071 3.941259 6.556686 4.534350 44 H 2.800191 5.165189 2.693365 3.631610 2.579424 45 H 4.099313 4.605132 3.798217 2.526681 3.094742 46 H 4.288229 7.320813 6.178248 2.622834 3.062951 47 H 4.441879 8.546474 6.759156 3.892467 2.514695 48 H 3.111368 7.776535 5.647417 3.724588 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304464 0.000000 38 H 4.709012 2.464095 0.000000 39 H 6.294622 4.960210 4.302439 0.000000 40 H 4.753946 4.298274 4.959764 2.479107 0.000000 41 H 8.256800 8.866067 10.171239 7.448347 5.534985 42 H 11.070794 12.231106 13.937452 11.670278 9.564882 43 H 9.656350 11.097782 13.092266 11.580586 9.260343 44 H 5.955226 7.009453 8.973322 8.261371 6.070349 45 H 4.829201 5.475381 7.278147 6.601156 4.538528 46 H 5.804310 6.860676 8.437834 6.352992 4.008963 47 H 5.388539 6.968571 8.867180 7.527324 5.132956 48 H 6.710727 8.105302 9.917944 8.070461 5.680419 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485548 5.967388 4.507335 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522394 6.479079 6.126360 4.755359 4.377985 47 H 4.895802 6.910307 6.019843 4.914846 4.848753 48 H 3.518347 5.183175 4.621487 4.442041 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865249596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000019 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2416 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3566. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2041 998. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000104 -0.000002940 -0.000001202 2 9 -0.000001008 -0.000001297 -0.000000260 3 9 0.000000979 0.000002817 0.000000871 4 8 0.000000448 0.000000823 0.000000235 5 7 -0.000002115 0.000000732 0.000000853 6 7 -0.000001927 0.000001294 0.000001047 7 7 -0.000002910 0.000002119 0.000001755 8 7 0.000000626 -0.000000825 -0.000000554 9 7 0.000001293 0.000001298 0.000000173 10 6 -0.000002545 0.000002263 0.000001542 11 6 -0.000002519 0.000001204 0.000001207 12 6 -0.000001339 -0.000000294 0.000000224 13 6 -0.000000158 -0.000000026 0.000000073 14 6 0.000000641 -0.000001026 -0.000000574 15 6 0.000001771 -0.000000899 -0.000000838 16 6 0.000000354 -0.000001546 -0.000000716 17 6 0.000000101 -0.000002608 -0.000001085 18 6 0.000000420 -0.000001445 -0.000000765 19 6 0.000000996 0.000000869 -0.000000133 20 6 0.000000606 -0.000000892 -0.000000488 21 6 0.000000242 -0.000001398 -0.000000575 22 6 0.000000529 -0.000000842 -0.000000506 23 6 0.000001022 0.000000204 -0.000000079 24 6 0.000001295 0.000000725 0.000000016 25 6 0.000001289 0.000000104 -0.000000259 26 6 0.000000017 0.000000368 0.000000110 27 6 0.000000471 0.000001403 0.000000470 28 6 0.000000483 0.000001800 0.000000589 29 6 0.000000087 0.000001140 0.000000442 30 6 -0.000000422 0.000000073 0.000000154 31 6 -0.000000469 -0.000000283 -0.000000016 32 1 -0.000002768 0.000002879 0.000001931 33 1 -0.000002561 0.000000828 0.000001035 34 1 0.000000482 0.000000555 0.000000064 35 1 0.000000109 -0.000001724 -0.000000735 36 1 0.000000050 -0.000003242 -0.000001327 37 1 -0.000000253 -0.000002163 -0.000000823 38 1 0.000000079 -0.000001182 -0.000000535 39 1 0.000001802 0.000001546 0.000000135 40 1 0.000001496 0.000000538 -0.000000202 41 1 0.000000818 0.000001978 0.000000585 42 1 0.000000106 0.000001447 0.000000571 43 1 -0.000000828 -0.000000469 0.000000035 44 1 -0.000001837 -0.000000897 0.000000137 45 1 -0.000001460 -0.000000559 0.000000180 46 1 0.000002228 -0.000000194 -0.000000694 47 1 0.000002256 -0.000001622 -0.000001278 48 1 0.000001919 -0.000000638 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003242 RMS 0.000001226 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 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=-3.69D-12 R= 4.07D+00 Trust test= 4.07D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.23704021D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10521 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23920 -0.00000 0.00000 -0.00001 -0.00001 1.23919 D6 -0.88044 0.00000 0.00000 -0.00001 -0.00001 -0.88045 D7 -2.97872 -0.00000 0.00000 -0.00001 -0.00001 -2.97873 D8 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 0.00000 0.00000 -0.00000 -0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D12 -3.07936 -0.00000 0.00000 -0.00000 -0.00000 -3.07936 D13 0.07107 0.00000 0.00000 0.00000 0.00000 0.07107 D14 -1.57114 0.00000 0.00000 0.00003 0.00003 -1.57112 D15 2.57386 0.00000 0.00000 0.00003 0.00003 2.57389 D16 0.52130 0.00000 0.00000 0.00003 0.00003 0.52132 D17 1.49398 0.00000 0.00000 0.00003 0.00003 1.49401 D18 -0.64420 0.00000 0.00000 0.00003 0.00003 -0.64417 D19 -2.69677 0.00000 0.00000 0.00003 0.00003 -2.69674 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 -0.00000 -0.00000 0.00498 D25 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D26 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12763 -0.00000 0.00000 -0.00000 -0.00000 -3.12763 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14125 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3.14156 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11660 D88 0.01579 0.00000 0.00000 0.00000 0.00000 0.01580 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00620 0.00000 0.00000 0.00000 0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D100 0.00420 0.00000 0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.608530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962969 7.948295 6.665636 2 9 0 -2.010521 10.803497 2.889476 3 9 0 2.351585 9.527656 -0.056470 4 8 0 1.107008 8.410723 4.443501 5 7 0 1.133756 11.171688 5.057073 6 7 0 2.183359 10.902686 5.859212 7 7 0 2.699736 12.558027 4.411457 8 7 0 -0.483233 7.355952 6.490835 9 7 0 3.712841 4.223789 12.038468 10 6 0 3.095149 11.758147 5.437177 11 6 0 1.460154 12.154693 4.198927 12 6 0 -0.086813 10.393287 5.138235 13 6 0 -0.044892 9.172970 4.183262 14 6 0 -1.330327 8.308383 4.366550 15 6 0 -1.303932 7.079803 3.447383 16 6 0 -1.463455 7.861263 5.799178 17 6 0 -2.194622 7.256400 8.036303 18 6 0 -0.876044 7.013171 7.769880 19 6 0 2.938079 4.697219 11.319825 20 6 0 0.107402 6.424088 8.696799 21 6 0 -0.143039 6.371312 10.074292 22 6 0 0.779570 5.802857 10.938214 23 6 0 1.975700 5.284895 10.427240 24 6 0 2.242319 5.339635 9.054887 25 6 0 1.310059 5.907183 8.199051 26 6 0 0.061696 9.664240 2.744583 27 6 0 1.175940 9.352367 1.966553 28 6 0 1.266822 9.841268 0.672428 29 6 0 0.287975 10.639868 0.103570 30 6 0 -0.828553 10.957013 0.870752 31 6 0 -0.919285 10.467358 2.162879 32 1 0 4.076019 11.811312 5.887831 33 1 0 0.771374 12.538925 3.458912 34 1 0 0.972245 7.973953 5.304229 35 1 0 -2.195424 8.928849 4.119151 36 1 0 -2.751103 7.052115 8.938939 37 1 0 -1.057123 6.791714 10.479501 38 1 0 0.584324 5.765143 12.003829 39 1 0 3.171231 4.936886 8.667232 40 1 0 1.505659 5.947030 7.133786 41 1 0 1.965944 8.735294 2.374551 42 1 0 0.401519 11.001146 -0.911372 43 1 0 -1.627572 11.577917 0.483179 44 1 0 -0.935369 11.038189 4.904227 45 1 0 -0.170914 10.053432 6.171993 46 1 0 -0.416200 6.479055 3.655967 47 1 0 -2.191973 6.465900 3.611647 48 1 0 -1.283460 7.386417 2.399206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828947 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660090 4.226032 4.800651 0.000000 5 N 5.455355 3.836733 5.507656 2.828448 0.000000 6 N 5.988609 5.139824 6.075714 3.061478 1.348130 7 N 7.641804 5.251791 5.409873 4.442740 2.188846 8 N 2.555487 5.214208 7.457862 2.798747 4.385222 9 N 9.343752 12.639363 13.276729 9.055623 10.181594 10 C 7.261190 5.785326 5.975628 4.018127 2.082181 11 C 6.583499 3.947907 5.079801 3.768533 1.345083 12 C 4.072249 2.987615 5.803453 2.416283 1.449926 13 C 4.022087 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978255 5.882704 2.440696 3.840188 15 C 3.723417 3.830982 5.624213 2.928520 5.027619 16 C 1.734033 4.174014 7.184707 2.957540 4.272603 17 C 1.716917 6.253449 9.556128 5.014125 5.939983 18 C 2.539502 6.282671 8.831307 4.117092 5.356481 19 C 8.188610 11.525887 12.373245 8.026629 9.186752 20 C 3.984471 7.575607 9.554486 4.799633 6.069655 21 C 4.696575 8.646001 10.900367 6.117812 7.060191 22 C 6.071608 9.877914 11.714454 7.006388 7.971048 23 C 6.755280 10.156909 11.315939 6.806655 8.012608 24 C 6.293541 9.271070 10.028374 5.655563 7.157114 25 C 4.977577 7.949323 9.074483 4.518086 6.133362 26 C 5.240966 2.369173 3.620518 2.355908 2.961305 27 C 6.417427 3.620924 2.346378 2.650796 3.586506 28 C 7.575819 4.072120 1.344007 4.036458 4.583977 29 C 7.802174 3.615401 2.349706 4.947211 5.053253 30 C 6.869410 2.344324 3.607781 4.795260 4.628393 31 C 5.549518 1.353413 4.062898 3.679246 3.617654 32 H 8.066922 6.859431 6.597232 4.739739 3.123490 33 H 6.730698 3.327898 4.891086 4.257243 2.134192 34 H 4.164133 4.768044 5.749232 0.974567 3.211337 35 H 2.834642 2.249577 6.202393 3.358529 4.122314 36 H 2.452739 7.156629 10.634054 6.077812 6.865267 37 H 4.417635 8.637816 11.406637 6.613468 7.306631 38 H 6.770949 10.732645 12.756588 8.026883 8.819866 39 H 7.120631 9.728830 9.891914 5.845379 7.487143 40 H 4.918624 7.345949 8.076896 3.669651 5.634546 41 H 6.582322 4.511638 2.585812 2.263552 3.718128 42 H 8.834633 4.505935 2.589361 5.990215 6.015613 43 H 7.292477 2.556685 4.508712 5.761354 5.358214 44 H 4.094041 2.295703 6.139568 3.359636 2.079053 45 H 3.531410 3.836883 6.740415 2.705413 2.048342 46 H 4.207471 4.672277 5.544078 2.582966 5.136757 47 H 3.481204 4.401046 6.593433 3.918877 5.940890 48 H 4.619404 3.527807 4.881475 3.307972 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443344 0.000000 9 N 9.226602 11.342715 7.628481 0.000000 10 C 1.319579 1.359508 5.770125 10.036191 0.000000 11 C 2.201611 1.320761 5.661935 11.376829 2.088952 12 C 2.435770 3.602660 3.348444 10.005663 3.475211 13 C 3.281133 4.363905 2.969611 10.015948 4.256208 14 C 4.615673 5.856867 2.477354 10.048671 5.712438 15 C 5.708989 6.853446 3.164239 10.350439 6.722953 16 C 4.749011 6.427870 1.301753 8.885606 6.008129 17 C 6.099331 8.074744 2.308080 7.753204 7.416391 18 C 5.304614 7.403421 1.381215 6.859983 6.612615 19 C 8.300345 10.467792 6.487942 1.157946 9.191677 20 C 5.693798 7.918936 2.466475 5.385839 6.928489 21 C 6.611533 8.855761 3.731811 4.830907 7.810678 22 C 7.333153 9.587383 4.877084 3.508290 8.431417 23 C 7.243589 9.466378 5.082412 2.596086 8.249659 24 C 6.415867 8.595106 4.250710 3.508461 7.417037 25 C 5.585029 7.778868 2.869291 4.832008 6.711801 26 C 3.966878 4.255787 4.433908 11.371265 4.564685 27 C 4.309429 4.309961 5.216096 11.583681 4.638574 28 C 5.373023 4.838839 6.564553 12.912240 5.451609 29 C 6.065390 5.296584 7.223297 13.976321 6.130100 30 C 5.827460 5.248681 6.683727 13.808636 6.073672 31 C 4.845492 4.745979 5.348102 12.568453 5.338806 32 H 2.099663 2.152073 6.403174 9.774085 1.080750 33 H 3.229925 2.150880 6.134314 12.304572 3.150092 34 H 3.217496 4.979457 1.976962 8.180744 4.341027 35 H 5.108580 6.100735 3.321218 10.943526 6.142661 36 H 6.975710 8.973561 3.350934 7.706431 8.281771 37 H 6.981969 9.175266 4.069050 5.637125 8.205599 38 H 8.167471 10.404919 5.836391 3.487778 9.238033 39 H 6.667206 8.741608 4.893229 3.488135 7.547757 40 H 5.161622 7.248598 2.520742 5.647753 6.258917 41 H 4.109467 4.393258 4.984460 10.807248 4.448867 42 H 7.001818 6.003181 8.298368 14.986520 6.937778 43 H 6.624263 5.926008 7.431449 14.701290 6.846800 44 H 3.264479 3.970732 4.034925 10.905930 4.128856 45 H 2.522234 4.196797 2.734155 9.136948 3.756750 46 H 5.583951 6.872679 2.968151 9.612571 6.585673 47 H 6.624210 7.853822 3.464348 10.531154 7.700266 48 H 6.029480 6.830853 4.169259 11.308431 6.893004 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340072 1.550130 0.000000 14 C 4.754890 2.547282 1.559951 0.000000 15 C 5.827478 3.914017 2.551087 1.534592 0.000000 16 C 5.435240 2.956879 2.518745 1.506673 2.483358 17 C 7.216378 4.762532 4.810457 3.914175 4.677895 18 C 6.681675 4.355873 4.268416 3.669688 4.344135 19 C 10.416591 8.933489 8.936498 8.922323 9.254551 20 C 7.409495 5.334383 5.286924 4.936466 5.475235 21 C 8.398668 6.367425 6.524044 6.143307 6.765025 22 C 9.285849 7.447309 7.593864 7.342758 7.879348 23 C 9.287184 7.636962 7.628052 7.536794 7.918086 24 C 8.404590 6.804735 6.607460 6.599832 6.859169 25 C 7.419899 5.607582 5.350497 5.236933 5.548544 26 C 3.205177 2.506618 1.523977 2.531176 3.006356 27 C 3.594065 3.568981 2.537009 3.623709 3.675210 28 C 4.222027 4.698988 3.806990 4.768800 4.683465 29 C 4.521133 5.054613 4.348158 5.121300 5.137053 30 C 4.212999 4.367994 3.843131 4.414478 4.679504 31 C 3.557291 3.090508 2.553811 3.112281 3.643272 32 H 3.132580 4.461150 5.181536 6.619168 7.568807 33 H 1.081515 2.856637 3.538451 4.810244 5.840295 34 H 4.351819 2.646192 1.931004 2.508571 3.070564 35 H 4.876032 2.762128 2.165293 1.092967 2.159861 36 H 8.138716 5.719023 5.868395 4.950107 5.679107 37 H 8.633878 6.514749 6.807174 6.304213 7.042343 38 H 10.124718 8.307016 8.553974 8.274177 8.860396 39 H 8.659692 7.269180 6.956568 7.080034 7.201806 40 H 6.866626 5.127123 4.638587 4.612635 4.771431 41 H 3.908511 3.821086 2.739791 3.875011 3.818862 42 H 5.344767 6.099648 5.431097 6.173065 6.106082 43 H 4.865543 5.044485 4.688205 5.085152 5.396691 44 H 2.735427 1.091195 2.189014 2.810148 4.234035 45 H 3.311898 1.091434 2.178565 2.765693 4.189236 46 H 6.002364 4.198431 2.770034 2.164948 1.092005 47 H 6.785669 4.710259 3.502132 2.169575 1.092006 48 H 5.788166 4.239754 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702041 0.000000 20 C 3.595729 2.535411 1.474233 4.227892 0.000000 21 C 4.715936 3.024197 2.501918 3.721187 1.401068 22 C 5.973096 4.402236 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539947 4.939428 3.765123 2.454939 2.421185 25 C 4.155743 3.758944 2.487256 3.722055 1.400474 26 C 3.861005 6.236262 5.758571 10.318898 6.777134 27 C 4.886595 7.252285 6.584914 10.595247 7.417062 28 C 6.136644 8.537552 7.934976 11.942421 8.798404 29 C 6.574808 8.974374 8.560384 12.966978 9.573348 30 C 5.854583 8.179596 7.946956 12.749732 9.092328 31 C 4.506720 6.814239 6.585723 11.490145 7.752047 32 H 6.804154 8.042642 7.147531 9.022849 7.256887 33 H 5.687867 7.593070 7.199472 11.312866 8.078834 34 H 2.488033 4.243602 3.227803 7.126632 3.828781 35 H 2.120851 4.259245 4.328788 9.803533 5.703657 36 H 3.488676 1.079887 2.209991 6.601586 2.936682 37 H 4.818139 2.734786 2.724680 4.588539 2.160855 38 H 6.861837 5.068298 4.649363 2.673665 3.405600 39 H 6.185307 5.879676 4.636446 2.673585 3.405832 40 H 3.776387 4.027538 2.685849 4.597475 2.150748 41 H 4.924710 7.180032 6.336575 9.862506 6.983313 42 H 7.639927 10.041114 9.638478 13.991992 10.646733 43 H 6.488474 8.720478 8.631206 13.624319 9.850667 44 H 3.342555 5.069275 4.941281 9.816894 6.063077 45 H 2.572014 3.923574 3.506229 8.053262 4.429926 46 H 2.756917 4.791074 4.173849 8.553411 5.068251 47 H 2.695008 4.494716 4.395688 9.426647 5.581007 48 H 3.437686 5.711741 5.399023 10.228911 6.520756 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038029 9.086320 9.047944 7.954701 6.739815 27 C 8.738526 9.656440 9.421633 8.214845 7.122592 28 C 10.120442 11.042307 10.789782 9.564618 8.492877 29 C 10.854567 11.875514 11.751694 10.584801 9.432909 30 C 10.305519 11.423885 11.461379 10.390633 9.153054 31 C 8.942629 10.082172 10.175388 9.153637 7.886733 32 H 8.057326 8.513194 8.222633 7.434736 6.917443 33 H 9.090592 10.065517 10.130595 9.236254 8.169401 34 H 5.154204 6.040908 5.872239 4.756065 3.572905 35 H 6.798307 8.069822 8.394561 7.545695 6.169640 36 H 2.924810 4.245397 5.261251 5.280179 4.283846 37 H 1.084657 2.135812 3.386923 3.876129 3.403880 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325997 9.129238 8.760773 7.498918 6.507933 42 H 11.933848 12.945185 12.795222 11.608944 10.477296 43 H 11.013719 12.184145 12.307316 11.285672 10.016066 44 H 7.009786 8.170600 8.489899 7.732994 6.498080 45 H 5.365326 6.456599 6.741960 6.029482 4.847022 46 H 6.425038 7.410683 7.279927 6.124895 4.893528 47 H 6.780328 7.933995 8.075678 7.110576 5.798333 48 H 7.825468 8.926276 8.915596 7.805032 6.523241 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532153 5.461986 6.242843 7.012790 7.067937 33 H 3.045936 3.541887 3.909900 3.885667 3.429400 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743142 4.022331 4.969865 5.021927 4.066187 36 H 7.287323 8.326283 9.605119 10.008581 9.167336 37 H 8.326591 9.165905 10.529919 11.147983 10.475209 38 H 10.060305 10.675444 12.061561 12.863395 12.365158 39 H 8.191144 8.269024 9.570612 10.685198 10.631335 40 H 5.930243 6.197204 7.547932 8.539872 8.353087 41 H 2.150819 1.082288 2.146899 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746987 3.991184 4.918373 4.970064 4.035705 45 H 3.457270 4.471156 5.688349 6.113938 5.417757 46 H 3.347299 3.693908 4.799849 5.516136 5.289571 47 H 4.007518 4.730843 5.656447 5.989888 5.435211 48 H 2.667809 3.178175 3.938527 4.280689 3.910533 31 32 33 34 35 31 C 0.000000 32 H 6.374523 0.000000 33 H 2.971435 4.165303 0.000000 34 H 4.434302 4.969842 4.927932 0.000000 35 H 2.796881 7.125154 4.719159 3.514309 0.000000 36 H 7.806051 8.863905 8.517255 5.284337 5.202044 37 H 9.093711 8.522262 9.255405 5.683262 6.805669 38 H 11.009813 9.281892 10.905720 7.064982 8.938914 39 H 9.467051 7.470036 9.522442 5.036775 8.088374 40 H 7.143083 6.522956 7.582675 2.782126 5.628258 41 H 3.371854 5.124202 4.131639 3.185920 4.516423 42 H 3.388285 7.770939 4.647681 6.937098 6.028657 43 H 2.134573 7.861023 3.941252 6.556686 4.534348 44 H 2.800196 5.165192 2.693347 3.631603 2.579419 45 H 4.099316 4.605141 3.798209 2.526669 3.094752 46 H 4.288236 7.320807 6.178284 2.622836 3.062951 47 H 4.441884 8.546472 6.759172 3.892472 2.514695 48 H 3.111378 7.776517 5.647448 3.724589 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304497 0.000000 38 H 4.709025 2.464096 0.000000 39 H 6.294605 4.960210 4.302439 0.000000 40 H 4.753926 4.298274 4.959765 2.479108 0.000000 41 H 8.256803 8.866039 10.171217 7.448385 5.535033 42 H 11.070795 12.231065 13.937417 11.670313 9.564925 43 H 9.656349 11.097730 13.092219 11.580610 9.260378 44 H 5.955214 7.009355 8.973229 8.261372 6.070375 45 H 4.829210 5.475290 7.278058 6.601151 4.538555 46 H 5.804305 6.860696 8.437862 6.353008 4.008967 47 H 5.388535 6.968605 8.867221 7.527335 5.132950 48 H 6.710726 8.105312 9.917960 8.070478 5.680428 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528765 0.000000 44 H 4.485555 5.967398 4.507340 0.000000 45 H 4.552385 7.169373 6.067002 1.778024 0.000000 46 H 3.522393 6.479087 6.126370 4.755354 4.377981 47 H 4.895797 6.910309 6.019849 4.914840 4.848757 48 H 3.518338 5.183180 4.621499 4.442043 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722456 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868330732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000073 -0.000004 -0.000003 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3148 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2598 2481. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000029 -0.000002865 -0.000001191 2 9 -0.000000919 -0.000001366 -0.000000272 3 9 0.000001054 0.000002802 0.000000873 4 8 0.000000308 0.000000838 0.000000199 5 7 -0.000001670 0.000000689 0.000000956 6 7 -0.000002202 0.000001461 0.000001088 7 7 -0.000002779 0.000002251 0.000001534 8 7 0.000000546 -0.000000907 -0.000000548 9 7 0.000001353 0.000001194 0.000000221 10 6 -0.000002715 0.000002043 0.000001720 11 6 -0.000002420 0.000001218 0.000001043 12 6 -0.000001639 -0.000000136 0.000000419 13 6 0.000000130 0.000000006 -0.000000194 14 6 0.000000160 -0.000001348 -0.000000642 15 6 0.000001966 -0.000000791 -0.000000889 16 6 0.000000684 -0.000001396 -0.000000792 17 6 0.000000249 -0.000002551 -0.000001110 18 6 0.000000473 -0.000001516 -0.000000629 19 6 0.000001187 0.000000825 0.000000056 20 6 0.000000699 -0.000000916 -0.000000664 21 6 0.000000157 -0.000001306 -0.000000618 22 6 0.000000323 -0.000000884 -0.000000317 23 6 0.000000947 0.000000239 -0.000000284 24 6 0.000001571 0.000000679 -0.000000018 25 6 0.000000972 0.000000288 -0.000000287 26 6 -0.000000149 0.000000389 0.000000283 27 6 0.000000422 0.000001531 0.000000428 28 6 0.000000568 0.000001772 0.000000622 29 6 -0.000000009 0.000001096 0.000000481 30 6 -0.000000497 0.000000098 0.000000134 31 6 -0.000000434 -0.000000325 0.000000128 32 1 -0.000002790 0.000002930 0.000001925 33 1 -0.000002627 0.000000725 0.000001003 34 1 0.000000538 0.000000522 0.000000153 35 1 0.000000130 -0.000001760 -0.000000739 36 1 0.000000006 -0.000003210 -0.000001352 37 1 -0.000000243 -0.000002271 -0.000000858 38 1 0.000000063 -0.000001256 -0.000000527 39 1 0.000001807 0.000001591 0.000000135 40 1 0.000001524 0.000000592 -0.000000153 41 1 0.000000877 0.000001958 0.000000553 42 1 0.000000082 0.000001453 0.000000539 43 1 -0.000000786 -0.000000492 -0.000000004 44 1 -0.000001761 -0.000000905 0.000000144 45 1 -0.000001432 -0.000000558 0.000000124 46 1 0.000002197 -0.000000241 -0.000000687 47 1 0.000002230 -0.000001602 -0.000001268 48 1 0.000001880 -0.000000587 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003210 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000063 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 5.68D-11 DEPred=-4.61D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-7.05401097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023880D-03 Quartic linear search produced a step of -0.81772. 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 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61897 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 -0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 -0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.449288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962948 7.948369 6.665665 2 9 0 -2.010533 10.803481 2.889458 3 9 0 2.351589 9.527649 -0.056469 4 8 0 1.107010 8.410745 4.443510 5 7 0 1.133745 11.171704 5.057068 6 7 0 2.183329 10.902721 5.859238 7 7 0 2.699743 12.558020 4.411448 8 7 0 -0.483233 7.355949 6.490837 9 7 0 3.712830 4.223726 12.038445 10 6 0 3.095132 11.758167 5.437199 11 6 0 1.460165 12.154683 4.198902 12 6 0 -0.086826 10.393304 5.138224 13 6 0 -0.044895 9.172980 4.183261 14 6 0 -1.330324 8.308384 4.366554 15 6 0 -1.303915 7.079795 3.447400 16 6 0 -1.463448 7.861280 5.799187 17 6 0 -2.194602 7.256468 8.036329 18 6 0 -0.876036 7.013194 7.769892 19 6 0 2.938071 4.697170 11.319808 20 6 0 0.107406 6.424092 8.696803 21 6 0 -0.143050 6.371271 10.074292 22 6 0 0.779555 5.802799 10.938207 23 6 0 1.975696 5.284865 10.427230 24 6 0 2.242330 5.339649 9.054882 25 6 0 1.310073 5.907214 8.199053 26 6 0 0.061692 9.664238 2.744578 27 6 0 1.175940 9.352368 1.966552 28 6 0 1.266822 9.841259 0.672424 29 6 0 0.287969 10.639847 0.103559 30 6 0 -0.828563 10.956990 0.870736 31 6 0 -0.919294 10.467345 2.162866 32 1 0 4.075991 11.811342 5.887873 33 1 0 0.771402 12.538897 3.458861 34 1 0 0.972244 7.973967 5.304233 35 1 0 -2.195426 8.928839 4.119146 36 1 0 -2.751078 7.052215 8.938976 37 1 0 -1.057144 6.791647 10.479504 38 1 0 0.584297 5.765049 12.003819 39 1 0 3.171250 4.936921 8.667224 40 1 0 1.505685 5.947094 7.133791 41 1 0 1.965948 8.735304 2.374557 42 1 0 0.401513 11.001118 -0.911387 43 1 0 -1.627585 11.577885 0.483155 44 1 0 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6.253437 9.556124 5.014115 5.939946 18 C 2.539502 6.282674 8.831306 4.117091 5.356475 19 C 8.188612 11.525906 12.373244 8.026637 9.186789 20 C 3.984472 7.575617 9.554485 4.799635 6.069667 21 C 4.696573 8.646029 10.900379 6.117827 7.060233 22 C 6.071607 9.877943 11.714465 7.006404 7.971096 23 C 6.755282 10.156926 11.315938 6.806662 8.012639 24 C 6.293544 9.271071 10.028360 5.655558 7.157118 25 C 4.977580 7.949318 9.074467 4.518076 6.133353 26 C 5.240952 2.369173 3.620518 2.355908 2.961311 27 C 6.417419 3.620924 2.346378 2.650797 3.586510 28 C 7.575812 4.072120 1.344007 4.036459 4.583983 29 C 7.802164 3.615401 2.349706 4.947212 5.053263 30 C 6.869396 2.344325 3.607781 4.795260 4.628405 31 C 5.549501 1.353413 4.062899 3.679246 3.617665 32 H 8.066857 6.859450 6.597274 4.739736 3.123490 33 H 6.730669 3.327919 4.891027 4.257206 2.134192 34 H 4.164119 4.768044 5.749230 0.974567 3.211338 35 H 2.834637 2.249578 6.202393 3.358529 4.122320 36 H 2.452738 7.156610 10.634049 6.077801 6.865220 37 H 4.417632 8.637857 11.406660 6.613492 7.306689 38 H 6.770947 10.732684 12.756607 8.026905 8.819929 39 H 7.120635 9.728822 9.891888 5.845366 7.487133 40 H 4.918631 7.345927 8.076866 3.669623 5.634506 41 H 6.582316 4.511638 2.585811 2.263554 3.718127 42 H 8.834624 4.505935 2.589361 5.990215 6.015623 43 H 7.292462 2.556686 4.508712 5.761354 5.358228 44 H 4.094003 2.295703 6.139563 3.359635 2.079055 45 H 3.531353 3.836878 6.740417 2.705414 2.048341 46 H 4.207498 4.672280 5.544081 2.582965 5.136752 47 H 3.481249 4.401049 6.593434 3.918875 5.940889 48 H 4.619427 3.527811 4.881475 3.307969 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482082 6.443348 0.000000 9 N 9.226643 11.342746 7.628481 0.000000 10 C 1.319579 1.359508 5.770127 10.036224 0.000000 11 C 2.201611 1.320761 5.661944 11.376863 2.088952 12 C 2.435769 3.602661 3.348466 10.005705 3.475211 13 C 3.281141 4.363898 2.969621 10.015964 4.256209 14 C 4.615674 5.856864 2.477352 10.048669 5.712437 15 C 5.708992 6.853437 3.164220 10.350407 6.722951 16 C 4.748995 6.427857 1.301753 8.885607 6.008112 17 C 6.099276 8.074703 2.308079 7.753207 7.416337 18 C 5.304595 7.403406 1.381215 6.859984 6.612593 19 C 8.300381 10.467817 6.487942 1.157947 9.191705 20 C 5.693799 7.918936 2.466475 5.385840 6.928483 21 C 6.611562 8.855796 3.731818 4.830907 7.810704 22 C 7.333192 9.587424 4.877090 3.508290 8.431452 23 C 7.243616 9.466396 5.082412 2.596086 8.249678 24 C 6.415870 8.595090 4.250704 3.508462 7.417026 25 C 5.585016 7.778840 2.869283 4.832008 6.711775 26 C 3.966899 4.255789 4.433914 11.371277 4.564701 27 C 4.309458 4.309953 5.216099 11.583687 4.638594 28 C 5.373055 4.838838 6.564555 12.912245 5.451636 29 C 6.065421 5.296598 7.223300 13.976330 6.130132 30 C 5.827486 5.248703 6.683733 13.808650 6.073701 31 C 4.845512 4.745995 5.348109 12.568469 5.338828 32 H 2.099663 2.152073 6.403173 9.774116 1.080750 33 H 3.229925 2.150880 6.134324 12.304606 3.150092 34 H 3.217507 4.979443 1.976964 8.180754 4.341025 35 H 5.108583 6.100743 3.321220 10.943531 6.142667 36 H 6.975640 8.973508 3.350934 7.706437 8.281702 37 H 6.982010 9.175323 4.069064 5.637124 8.205642 38 H 8.167524 10.404982 5.836399 3.487778 9.238086 39 H 6.667199 8.741573 4.893220 3.488135 7.547731 40 H 5.161581 7.248535 2.520726 5.647753 6.258860 41 H 4.109495 4.393238 4.984462 10.807250 4.448880 42 H 7.001851 6.003197 8.298370 14.986528 6.937813 43 H 6.624287 5.926037 7.431455 14.701307 6.846831 44 H 3.264474 3.970739 4.034953 10.905979 4.128856 45 H 2.522225 4.196797 2.734181 9.137000 3.756745 46 H 5.583953 6.872662 2.968126 9.612529 6.585666 47 H 6.624210 7.853815 3.464325 10.531112 7.700263 48 H 6.029489 6.830847 4.169243 11.308399 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340061 1.550130 0.000000 14 C 4.754887 2.547284 1.559952 0.000000 15 C 5.827467 3.914018 2.551087 1.534592 0.000000 16 C 5.435231 2.956874 2.518743 1.506672 2.483359 17 C 7.216348 4.762507 4.810446 3.914174 4.677907 18 C 6.681670 4.355878 4.268417 3.669687 4.344128 19 C 10.416622 8.933529 8.936513 8.922321 9.254521 20 C 7.409504 5.334403 5.286931 4.936465 5.475218 21 C 8.398712 6.367470 6.524067 6.143313 6.765006 22 C 9.285897 7.447359 7.593888 7.342763 7.879325 23 C 9.287209 7.636998 7.628065 7.536792 7.918059 24 C 8.404583 6.804749 6.607459 6.599823 6.859141 25 C 7.419880 5.607585 5.350491 5.236924 5.548522 26 C 3.205168 2.506618 1.523976 2.531176 3.006357 27 C 3.594042 3.568981 2.537009 3.623709 3.675211 28 C 4.222009 4.698988 3.806990 4.768801 4.683466 29 C 4.521129 5.054613 4.348157 5.121301 5.137055 30 C 4.213007 4.367994 3.843130 4.414478 4.679508 31 C 3.557299 3.090508 2.553811 3.112282 3.643275 32 H 3.132580 4.461150 5.181541 6.619167 7.568807 33 H 1.081515 2.856638 3.538431 4.810238 5.840279 34 H 4.351805 2.646201 1.931006 2.508565 3.070549 35 H 4.876041 2.762131 2.165294 1.092967 2.159861 36 H 8.138676 5.718988 5.868381 4.950106 5.679124 37 H 8.633943 6.514808 6.807208 6.304228 7.042331 38 H 10.124786 8.307078 8.554005 8.274185 8.860373 39 H 8.659666 7.269183 6.956559 7.080021 7.201776 40 H 6.866572 5.127101 4.638563 4.612618 4.771409 41 H 3.908479 3.821086 2.739792 3.875012 3.818861 42 H 5.344765 6.099648 5.431096 6.173065 6.106085 43 H 4.865559 5.044486 4.688204 5.085153 5.396695 44 H 2.735436 1.091195 2.189016 2.810155 4.234042 45 H 3.311901 1.091435 2.178564 2.765690 4.189232 46 H 6.002346 4.198431 2.770034 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239754 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474233 4.227893 0.000000 21 C 4.715941 3.024191 2.501918 3.721187 1.401069 22 C 5.973101 4.402233 3.774157 2.455041 2.421091 23 C 6.315411 5.195673 4.263912 1.438140 2.789754 24 C 5.539943 4.939435 3.765124 2.454939 2.421185 25 C 4.155738 3.758951 2.487257 3.722055 1.400474 26 C 3.861003 6.236253 5.758571 10.318909 6.777139 27 C 4.886594 7.252279 6.584913 10.595252 7.417064 28 C 6.136643 8.537547 7.934975 11.942425 8.798405 29 C 6.574806 8.974367 8.560384 12.966985 9.573351 30 C 5.854582 8.179588 7.946957 12.749745 9.092333 31 C 4.506718 6.814229 6.585724 11.490160 7.752054 32 H 6.804135 8.042580 7.147502 9.022872 7.256874 33 H 5.687862 7.593053 7.199474 11.312896 8.078846 34 H 2.488026 4.243591 3.227800 7.126641 3.828784 35 H 2.120851 4.259243 4.328790 9.803537 5.703660 36 H 3.488675 1.079887 2.209992 6.601592 2.936685 37 H 4.818150 2.734772 2.724681 4.588538 2.160856 38 H 6.861844 5.068292 4.649363 2.673666 3.405601 39 H 6.185300 5.879685 4.636447 2.673585 3.405832 40 H 3.776378 4.027550 2.685850 4.597475 2.150748 41 H 4.924709 7.180027 6.336573 9.862508 6.983313 42 H 7.639926 10.041108 9.638478 13.991999 10.646736 43 H 6.488473 8.720470 8.631208 13.624335 9.850674 44 H 3.342559 5.069258 4.941295 9.816940 6.063105 45 H 2.572005 3.923540 3.506234 8.053311 4.429952 46 H 2.756918 4.791086 4.173839 8.553372 5.068227 47 H 2.695011 4.494737 4.395681 9.426608 5.580985 48 H 3.437687 5.711751 5.399016 10.228881 6.520739 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038050 9.086340 9.047954 7.954696 6.739806 27 C 8.738542 9.656456 9.421638 8.214835 7.122580 28 C 10.120458 11.042322 10.789786 9.564607 8.492864 29 C 10.854586 11.875533 11.751700 10.584792 9.432897 30 C 10.305541 11.423909 11.461390 10.390628 9.153045 31 C 8.942653 10.082196 10.175401 9.153634 7.886725 32 H 8.057343 8.513222 8.222646 7.434721 6.917412 33 H 9.090641 10.065569 10.130620 9.236246 8.169382 34 H 5.154219 6.040923 5.872247 4.756061 3.572896 35 H 6.798320 8.069834 8.394566 7.545691 6.169634 36 H 2.924797 4.245390 5.261257 5.280194 4.283861 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326009 9.129249 8.760774 7.498906 6.507919 42 H 11.933866 12.945204 12.795228 11.608935 10.477283 43 H 11.013745 12.184172 12.307330 11.285669 10.016059 44 H 7.009840 8.170658 8.489941 7.733014 6.498089 45 H 5.365378 6.456656 6.742004 6.029505 4.847033 46 H 6.425011 7.410650 7.279890 6.124860 4.893500 47 H 6.780300 7.933960 8.075642 7.110545 5.798310 48 H 7.825452 8.926255 8.915569 7.805004 6.523218 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532175 5.462015 6.242882 7.012832 7.067973 33 H 3.045907 3.541836 3.909849 3.885634 3.429389 34 H 3.199680 3.616849 5.002720 5.884060 5.638903 35 H 2.743142 4.022331 4.969865 5.021926 4.066188 36 H 7.287311 8.326275 9.605111 10.008572 9.167324 37 H 8.326623 9.165932 10.529947 11.148015 10.475245 38 H 10.060334 10.675467 12.061585 12.863423 12.365191 39 H 8.191130 8.269004 9.570591 10.685179 10.631320 40 H 5.930216 6.197175 7.547903 8.539844 8.353061 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918368 4.970059 4.035701 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347301 3.693910 4.799853 5.516140 5.289576 47 H 4.007519 4.730842 5.656448 5.989890 5.435213 48 H 2.667809 3.178174 3.938528 4.280691 3.910537 31 32 33 34 35 31 C 0.000000 32 H 6.374550 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969842 4.927912 0.000000 35 H 2.796882 7.125159 4.719169 3.514305 0.000000 36 H 7.806037 8.863825 8.517229 5.284327 5.202040 37 H 9.093747 8.522294 9.255479 5.683285 6.805691 38 H 11.009846 9.281938 10.905792 7.065003 8.938931 39 H 9.467038 7.470008 9.522413 5.036763 8.088364 40 H 7.143059 6.522897 7.582621 2.782096 5.628242 41 H 3.371854 5.124226 4.131582 3.185919 4.516423 42 H 3.388285 7.770985 4.647650 6.937097 6.028656 43 H 2.134573 7.861060 3.941257 6.556686 4.534349 44 H 2.800193 5.165190 2.693362 3.631612 2.579430 45 H 4.099313 4.605134 3.798216 2.526682 3.094749 46 H 4.288240 7.320803 6.178258 2.622818 3.062951 47 H 4.441886 8.546468 6.759162 3.892457 2.514694 48 H 3.111381 7.776525 5.647429 3.724574 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304461 0.000000 38 H 4.709011 2.464095 0.000000 39 H 6.294624 4.960210 4.302439 0.000000 40 H 4.753948 4.298274 4.959764 2.479107 0.000000 41 H 8.256798 8.866062 10.171236 7.448363 5.535003 42 H 11.070786 12.231097 13.937445 11.670292 9.564897 43 H 9.656336 11.097769 13.092256 11.580596 9.260354 44 H 5.955187 7.009426 8.973299 8.261380 6.070360 45 H 4.829165 5.475354 7.278126 6.601164 4.538540 46 H 5.804323 6.860674 8.437828 6.352972 4.008943 47 H 5.388564 6.968579 8.867183 7.527305 5.132935 48 H 6.710741 8.105303 9.917940 8.070445 5.680404 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967392 4.507337 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522394 6.479092 6.126375 4.755360 4.377978 47 H 4.895796 6.910311 6.019853 4.914848 4.848752 48 H 3.518334 5.183182 4.621504 4.442048 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358670 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8871213877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000061 0.000017 -0.000011 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= -0.000083 0.000010 -0.000000 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2728 2712. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3302 1953. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000054 -0.000002946 -0.000001237 2 9 -0.000000957 -0.000001328 -0.000000284 3 9 0.000001043 0.000002811 0.000000842 4 8 0.000000403 0.000000731 0.000000211 5 7 -0.000001842 0.000000791 0.000000838 6 7 -0.000002024 0.000001270 0.000001011 7 7 -0.000002875 0.000002146 0.000001645 8 7 0.000000626 -0.000000680 -0.000000381 9 7 0.000001286 0.000001268 0.000000164 10 6 -0.000002638 0.000002243 0.000001653 11 6 -0.000002585 0.000001172 0.000001188 12 6 -0.000001423 -0.000000268 0.000000336 13 6 -0.000000114 -0.000000042 -0.000000031 14 6 0.000000526 -0.000001078 -0.000000644 15 6 0.000001726 -0.000000840 -0.000000817 16 6 0.000000417 -0.000001601 -0.000000777 17 6 0.000000165 -0.000002662 -0.000001144 18 6 0.000000472 -0.000001504 -0.000000672 19 6 0.000001246 0.000000756 0.000000100 20 6 0.000000635 -0.000000894 -0.000000574 21 6 0.000000246 -0.000001294 -0.000000669 22 6 0.000000331 -0.000000830 -0.000000436 23 6 0.000000941 0.000000230 -0.000000207 24 6 0.000001379 0.000000764 -0.000000117 25 6 0.000001085 0.000000138 -0.000000254 26 6 0.000000006 0.000000440 0.000000144 27 6 0.000000446 0.000001421 0.000000492 28 6 0.000000480 0.000001768 0.000000649 29 6 0.000000072 0.000001163 0.000000382 30 6 -0.000000477 0.000000062 0.000000209 31 6 -0.000000475 -0.000000315 0.000000043 32 1 -0.000002765 0.000002913 0.000001944 33 1 -0.000002535 0.000000788 0.000001010 34 1 0.000000512 0.000000611 0.000000112 35 1 0.000000152 -0.000001689 -0.000000729 36 1 0.000000039 -0.000003255 -0.000001341 37 1 -0.000000238 -0.000002219 -0.000000835 38 1 0.000000078 -0.000001242 -0.000000512 39 1 0.000001832 0.000001567 0.000000148 40 1 0.000001516 0.000000573 -0.000000173 41 1 0.000000840 0.000001985 0.000000571 42 1 0.000000097 0.000001447 0.000000559 43 1 -0.000000820 -0.000000478 0.000000021 44 1 -0.000001850 -0.000000934 0.000000095 45 1 -0.000001442 -0.000000488 0.000000198 46 1 0.000002243 -0.000000218 -0.000000691 47 1 0.000002248 -0.000001622 -0.000001281 48 1 0.000001918 -0.000000634 -0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000032 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= -6.82D-12 DEPred=-1.45D-11 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.59368646D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023888D-03 Quartic linear search produced a step of -0.40996. Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 -0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 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3.13783 D100 0.00420 -0.00000 -0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 0.00000 -0.00000 -3.11103 D102 0.02612 -0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 -0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 0.00000 0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000016 0.000004 NO Predicted change in Energy=-1.977766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962962 7.948325 6.665650 2 9 0 -2.010528 10.803489 2.889465 3 9 0 2.351586 9.527649 -0.056470 4 8 0 1.107007 8.410734 4.443506 5 7 0 1.133755 11.171696 5.057067 6 7 0 2.183345 10.902706 5.859227 7 7 0 2.699749 12.558017 4.411448 8 7 0 -0.483232 7.355958 6.490840 9 7 0 3.712837 4.223756 12.038456 10 6 0 3.095145 11.758155 5.437189 11 6 0 1.460170 12.154683 4.198906 12 6 0 -0.086818 10.393300 5.138227 13 6 0 -0.044895 9.172977 4.183262 14 6 0 -1.330328 8.308388 4.366555 15 6 0 -1.303931 7.079804 3.447394 16 6 0 -1.463452 7.861275 5.799185 17 6 0 -2.194614 7.256426 8.036316 18 6 0 -0.876040 7.013183 7.769888 19 6 0 2.938076 4.697194 11.319817 20 6 0 0.107405 6.424091 8.696803 21 6 0 -0.143051 6.371277 10.074292 22 6 0 0.779556 5.802813 10.938210 23 6 0 1.975699 5.284880 10.427236 24 6 0 2.242333 5.339658 9.054887 25 6 0 1.310073 5.907215 8.199056 26 6 0 0.061693 9.664239 2.744580 27 6 0 1.175939 9.352366 1.966552 28 6 0 1.266821 9.841260 0.672425 29 6 0 0.287970 10.639854 0.103563 30 6 0 -0.828560 10.956998 0.870742 31 6 0 -0.919291 10.467350 2.162871 32 1 0 4.076007 11.811327 5.887858 33 1 0 0.771402 12.538902 3.458873 34 1 0 0.972245 7.973966 5.304234 35 1 0 -2.195427 8.928850 4.119154 36 1 0 -2.751094 7.052151 8.938954 37 1 0 -1.057146 6.791653 10.479502 38 1 0 0.584299 5.765069 12.003822 39 1 0 3.171254 4.936932 8.667231 40 1 0 1.505685 5.947090 7.133793 41 1 0 1.965945 8.735298 2.374555 42 1 0 0.401514 11.001127 -0.911382 43 1 0 -1.627581 11.577897 0.483164 44 1 0 -0.935371 11.038203 4.904212 45 1 0 -0.170923 10.053452 6.171987 46 1 0 -0.416197 6.479058 3.655980 47 1 0 -2.191971 6.465900 3.611661 48 1 0 -1.283459 7.386414 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828941 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660085 4.226031 4.800651 0.000000 5 N 5.455342 3.836742 5.507655 2.828442 0.000000 6 N 5.988586 5.139834 6.075735 3.061485 1.348130 7 N 7.641792 5.251810 5.409865 4.442725 2.188846 8 N 2.555487 5.214212 7.457862 2.798748 4.385227 9 N 9.343754 12.639376 13.276729 9.055629 10.181617 10 C 7.261169 5.785341 5.975645 4.018125 2.082180 11 C 6.583492 3.947923 5.079779 3.768514 1.345083 12 C 4.072239 2.987615 5.803451 2.416283 1.449926 13 C 4.022082 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882706 2.440696 3.840188 15 C 3.723424 3.830978 5.624216 2.928521 5.027618 16 C 1.734033 4.174013 7.184707 2.957538 4.272600 17 C 1.716917 6.253448 9.556127 5.014122 5.939975 18 C 2.539502 6.282675 8.831307 4.117092 5.356483 19 C 8.188612 11.525899 12.373244 8.026634 9.186773 20 C 3.984472 7.575614 9.554486 4.799635 6.069664 21 C 4.696574 8.646022 10.900377 6.117825 7.060226 22 C 6.071608 9.877936 11.714464 7.006401 7.971085 23 C 6.755282 10.156920 11.315938 6.806660 8.012626 24 C 6.293543 9.271068 10.028361 5.655556 7.157107 25 C 4.977579 7.949317 9.074469 4.518075 6.133347 26 C 5.240962 2.369173 3.620518 2.355908 2.961308 27 C 6.417426 3.620924 2.346378 2.650796 3.586506 28 C 7.575818 4.072120 1.344007 4.036458 4.583978 29 C 7.802172 3.615401 2.349706 4.947211 5.053258 30 C 6.869407 2.344325 3.607781 4.795260 4.628401 31 C 5.549514 1.353413 4.062899 3.679245 3.617662 32 H 8.066897 6.859446 6.597261 4.739741 3.123490 33 H 6.730698 3.327915 4.891039 4.257218 2.134192 34 H 4.164128 4.768044 5.749232 0.974567 3.211333 35 H 2.834640 2.249576 6.202396 3.358529 4.122316 36 H 2.452738 7.156626 10.634053 6.077808 6.865257 37 H 4.417634 8.637848 11.406657 6.613489 7.306683 38 H 6.770948 10.732674 12.756604 8.026902 8.819916 39 H 7.120633 9.728820 9.891891 5.845364 7.487121 40 H 4.918628 7.345929 8.076870 3.669623 5.634503 41 H 6.582321 4.511638 2.585811 2.263553 3.718124 42 H 8.834632 4.505935 2.589361 5.990215 6.015618 43 H 7.292474 2.556686 4.508712 5.761354 5.358224 44 H 4.094037 2.295704 6.139562 3.359636 2.079055 45 H 3.531394 3.836880 6.740415 2.705415 2.048341 46 H 4.207478 4.672273 5.544079 2.582968 5.136755 47 H 3.481215 4.401042 6.593436 3.918877 5.940890 48 H 4.619409 3.527801 4.881478 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443342 0.000000 9 N 9.226624 11.342729 7.628482 0.000000 10 C 1.319579 1.359508 5.770121 10.036207 0.000000 11 C 2.201611 1.320761 5.661937 11.376847 2.088952 12 C 2.435769 3.602661 3.348455 10.005689 3.475211 13 C 3.281139 4.363901 2.969615 10.015958 4.256211 14 C 4.615674 5.856866 2.477354 10.048672 5.712439 15 C 5.708993 6.853442 3.164234 10.350427 6.722954 16 C 4.749003 6.427864 1.301753 8.885607 6.008121 17 C 6.099311 8.074734 2.308079 7.753206 7.416372 18 C 5.304607 7.403416 1.381215 6.859984 6.612606 19 C 8.300364 10.467803 6.487942 1.157947 9.191690 20 C 5.693799 7.918937 2.466475 5.385840 6.928485 21 C 6.611560 8.855792 3.731815 4.830907 7.810703 22 C 7.333184 9.587415 4.877088 3.508290 8.431445 23 C 7.243603 9.466386 5.082412 2.596086 8.249667 24 C 6.415857 8.595083 4.250706 3.508462 7.417016 25 C 5.585009 7.778839 2.869286 4.832008 6.711772 26 C 3.966892 4.255790 4.433911 11.371273 4.564697 27 C 4.309447 4.309955 5.216098 11.583685 4.638587 28 C 5.373044 4.838837 6.564554 12.912243 5.451627 29 C 6.065411 5.296594 7.223298 13.976327 6.130122 30 C 5.827478 5.248698 6.683730 13.808645 6.073693 31 C 4.845506 4.745992 5.348105 12.568463 5.338823 32 H 2.099663 2.152073 6.403168 9.774098 1.080750 33 H 3.229925 2.150880 6.134317 12.304590 3.150092 34 H 3.217499 4.979444 1.976962 8.180750 4.341022 35 H 5.108581 6.100740 3.321219 10.943529 6.142664 36 H 6.975685 8.973548 3.350934 7.706435 8.281747 37 H 6.982011 9.175319 4.069059 5.637124 8.205643 38 H 8.167516 10.404971 5.836396 3.487778 9.238079 39 H 6.667182 8.741565 4.893223 3.488136 7.547719 40 H 5.161576 7.248538 2.520732 5.647754 6.258859 41 H 4.109484 4.393243 4.984461 10.807250 4.448875 42 H 7.001840 6.003192 8.298369 14.986525 6.937802 43 H 6.624280 5.926030 7.431452 14.701300 6.846823 44 H 3.264475 3.970736 4.034941 10.905960 4.128856 45 H 2.522227 4.196797 2.734168 9.136980 3.756746 46 H 5.583957 6.872670 2.968144 9.612555 6.585674 47 H 6.624212 7.853819 3.464342 10.531137 7.700267 48 H 6.029488 6.830850 4.169255 11.308419 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518745 1.506673 2.483358 17 C 7.216375 4.762531 4.810456 3.914174 4.677897 18 C 6.681677 4.355881 4.268419 3.669688 4.344132 19 C 10.416608 8.933513 8.936508 8.922323 9.254540 20 C 7.409502 5.334397 5.286929 4.936466 5.475228 21 C 8.398705 6.367461 6.524062 6.143312 6.765015 22 C 9.285886 7.447346 7.593882 7.342763 7.879337 23 C 9.287198 7.636985 7.628061 7.536794 7.918076 24 C 8.404575 6.804738 6.607456 6.599827 6.859160 25 C 7.419877 5.607578 5.350490 5.236928 5.548538 26 C 3.205170 2.506618 1.523976 2.531176 3.006356 27 C 3.594046 3.568980 2.537009 3.623710 3.675212 28 C 4.222011 4.698987 3.806990 4.768802 4.683466 29 C 4.521128 5.054612 4.348157 5.121301 5.137052 30 C 4.213005 4.367994 3.843130 4.414478 4.679502 31 C 3.557297 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181542 6.619169 7.568811 33 H 1.081515 2.856638 3.538436 4.810239 5.840281 34 H 4.351806 2.646195 1.931005 2.508569 3.070563 35 H 4.876037 2.762129 2.165293 1.092967 2.159861 36 H 8.138711 5.719018 5.868393 4.950106 5.679110 37 H 8.633935 6.514799 6.807202 6.304224 7.042335 38 H 10.124773 8.307064 8.553998 8.274184 8.860384 39 H 8.659657 7.269171 6.956556 7.080027 7.201798 40 H 6.866574 5.127097 4.638564 4.612625 4.771428 41 H 3.908485 3.821085 2.739792 3.875013 3.818865 42 H 5.344763 6.099647 5.431097 6.173065 6.106082 43 H 4.865555 5.044486 4.688204 5.085152 5.396688 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002352 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758948 2.487256 3.722055 1.400473 26 C 3.861005 6.236261 5.758573 10.318905 6.777138 27 C 4.886595 7.252284 6.584915 10.595250 7.417063 28 C 6.136644 8.537551 7.934977 11.942423 8.798405 29 C 6.574808 8.974373 8.560386 12.966983 9.573350 30 C 5.854583 8.179596 7.946958 12.749740 9.092332 31 C 4.506720 6.814238 6.585726 11.490155 7.752052 32 H 6.804144 8.042617 7.147517 9.022858 7.256879 33 H 5.687867 7.593075 7.199478 11.312882 8.078843 34 H 2.488030 4.243598 3.227802 7.126638 3.828783 35 H 2.120851 4.259244 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818147 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673666 3.405601 39 H 6.185302 5.879681 4.636446 2.673585 3.405832 40 H 3.776381 4.027545 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336575 9.862507 6.983314 42 H 7.639927 10.041113 9.638480 13.991996 10.646735 43 H 6.488475 8.720478 8.631209 13.624329 9.850672 44 H 3.342562 5.069281 4.941296 9.816923 6.063098 45 H 2.572013 3.923570 3.506239 8.053293 4.429945 46 H 2.756918 4.791076 4.173845 8.553396 5.068242 47 H 2.695009 4.494720 4.395684 9.426631 5.580998 48 H 3.437686 5.711742 5.399020 10.228900 6.520749 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038046 9.086336 9.047950 7.954694 6.739806 27 C 8.738539 9.656453 9.421636 8.214835 7.122581 28 C 10.120455 11.042319 10.789784 9.564608 8.492865 29 C 10.854583 11.875529 11.751698 10.584792 9.432898 30 C 10.305537 11.423903 11.461386 10.390627 9.153045 31 C 8.942647 10.082190 10.175396 9.153632 7.886725 32 H 8.057346 8.513218 8.222636 7.434711 6.917410 33 H 9.090631 10.065557 10.130609 9.236239 8.169380 34 H 5.154216 6.040920 5.872244 4.756059 3.572895 35 H 6.798315 8.069829 8.394564 7.545692 6.169636 36 H 2.924803 4.245393 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326008 9.129248 8.760773 7.498907 6.507921 42 H 11.933863 12.945200 12.795225 11.608935 10.477285 43 H 11.013739 12.184165 12.307325 11.285668 10.016059 44 H 7.009828 8.170643 8.489926 7.733002 6.498081 45 H 5.365367 6.456641 6.741988 6.029491 4.847023 46 H 6.425025 7.410668 7.279913 6.124885 4.893521 47 H 6.780311 7.933976 8.075663 7.110568 5.798330 48 H 7.825460 8.926267 8.915586 7.805023 6.523234 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532170 5.462007 6.242871 7.012820 7.067963 33 H 3.045914 3.541847 3.909860 3.885641 3.429391 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287321 8.326282 9.605117 10.008580 9.167334 37 H 8.326618 9.165928 10.529942 11.148009 10.475238 38 H 10.060328 10.675464 12.061581 12.863418 12.365184 39 H 8.191129 8.269005 9.570592 10.685180 10.631319 40 H 5.930219 6.197178 7.547907 8.539848 8.353064 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347298 3.693909 4.799849 5.516135 5.289569 47 H 4.007518 4.730844 5.656448 5.989887 5.435208 48 H 2.667808 3.178177 3.938528 4.280688 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969839 4.927914 0.000000 35 H 2.796882 7.125157 4.719165 3.514308 0.000000 36 H 7.806049 8.863874 8.517259 5.284334 5.202042 37 H 9.093740 8.522299 9.255468 5.683281 6.805683 38 H 11.009839 9.281933 10.905777 7.064998 8.938924 39 H 9.467037 7.469994 9.522407 5.036762 8.088367 40 H 7.143062 6.522897 7.582624 2.782098 5.628247 41 H 3.371854 5.124219 4.131595 3.185920 4.516426 42 H 3.388285 7.770972 4.647656 6.937098 6.028659 43 H 2.134573 7.861051 3.941255 6.556686 4.534349 44 H 2.800194 5.165190 2.693357 3.631606 2.579424 45 H 4.099314 4.605135 3.798213 2.526675 3.094748 46 H 4.288234 7.320811 6.178265 2.622835 3.062951 47 H 4.441881 8.546474 6.759163 3.892470 2.514694 48 H 3.111374 7.776527 5.647430 3.724587 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304476 0.000000 38 H 4.709017 2.464095 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753939 4.298274 4.959764 2.479107 0.000000 41 H 8.256802 8.866059 10.171234 7.448365 5.535006 42 H 11.070794 12.231091 13.937439 11.670294 9.564901 43 H 9.656348 11.097761 13.092247 11.580596 9.260357 44 H 5.955217 7.009413 8.973283 8.261368 6.070356 45 H 4.829203 5.475345 7.278110 6.601149 4.538534 46 H 5.804309 6.860684 8.437845 6.352999 4.008966 47 H 5.388540 6.968585 8.867198 7.527331 5.132956 48 H 6.710728 8.105306 9.917951 8.070468 5.680423 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507337 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479086 6.126367 4.755358 4.377983 47 H 4.895800 6.910308 6.019846 4.914844 4.848755 48 H 3.518341 5.183179 4.621494 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866696970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000038 -0.000008 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2384 2213. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1220 611. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000126 -0.000002854 -0.000001201 2 9 -0.000001029 -0.000001307 -0.000000232 3 9 0.000000946 0.000002832 0.000000930 4 8 0.000000415 0.000000871 0.000000229 5 7 -0.000002156 0.000000603 0.000000724 6 7 -0.000001986 0.000001476 0.000001304 7 7 -0.000002916 0.000001990 0.000001643 8 7 0.000000500 -0.000000929 -0.000000736 9 7 0.000001241 0.000001284 0.000000109 10 6 -0.000002523 0.000002297 0.000001528 11 6 -0.000002386 0.000001334 0.000001190 12 6 -0.000001387 -0.000000354 0.000000239 13 6 -0.000000112 -0.000000054 0.000000150 14 6 0.000000524 -0.000001115 -0.000000511 15 6 0.000001830 -0.000000901 -0.000000871 16 6 0.000000477 -0.000001479 -0.000000674 17 6 0.000000146 -0.000002552 -0.000001069 18 6 0.000000429 -0.000001447 -0.000000719 19 6 0.000001277 0.000000727 0.000000145 20 6 0.000000639 -0.000000910 -0.000000488 21 6 0.000000237 -0.000001394 -0.000000574 22 6 0.000000311 -0.000000814 -0.000000458 23 6 0.000000908 0.000000269 -0.000000230 24 6 0.000001370 0.000000749 -0.000000138 25 6 0.000001254 0.000000149 -0.000000264 26 6 0.000000019 0.000000290 0.000000249 27 6 0.000000583 0.000001434 0.000000353 28 6 0.000000474 0.000001846 0.000000531 29 6 0.000000091 0.000001080 0.000000511 30 6 -0.000000389 0.000000065 0.000000050 31 6 -0.000000562 -0.000000203 -0.000000049 32 1 -0.000002793 0.000002888 0.000001944 33 1 -0.000002563 0.000000765 0.000001023 34 1 0.000000483 0.000000529 0.000000080 35 1 0.000000111 -0.000001720 -0.000000749 36 1 0.000000049 -0.000003207 -0.000001312 37 1 -0.000000257 -0.000002200 -0.000000834 38 1 0.000000072 -0.000001239 -0.000000512 39 1 0.000001833 0.000001565 0.000000150 40 1 0.000001520 0.000000583 -0.000000178 41 1 0.000000838 0.000001984 0.000000597 42 1 0.000000090 0.000001436 0.000000588 43 1 -0.000000825 -0.000000498 0.000000038 44 1 -0.000001837 -0.000000884 0.000000113 45 1 -0.000001457 -0.000000549 0.000000151 46 1 0.000002210 -0.000000195 -0.000000695 47 1 0.000002259 -0.000001612 -0.000001274 48 1 0.000001911 -0.000000628 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003207 RMS 0.000001227 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 0.000000047 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -2.68D-11 DEPred=-1.98D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-4.00650530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86842 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 0.00000 0.00000 0.00000 0.00000 3.12093 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23919 -0.00000 0.00000 0.00002 0.00002 1.23921 D6 -0.88044 0.00000 0.00000 0.00002 0.00002 -0.88042 D7 -2.97872 -0.00000 0.00000 0.00002 0.00002 -2.97870 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00000 -0.00000 3.08485 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D11 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0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000031 0.000004 NO Predicted change in Energy=-1.731763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962941 7.948392 6.665678 2 9 0 -2.010534 10.803472 2.889446 3 9 0 2.351602 9.527642 -0.056459 4 8 0 1.107014 8.410757 4.443522 5 7 0 1.133735 11.171723 5.057060 6 7 0 2.183320 10.902754 5.859234 7 7 0 2.699726 12.558043 4.411430 8 7 0 -0.483230 7.355954 6.490843 9 7 0 3.712820 4.223677 12.038431 10 6 0 3.095118 11.758201 5.437189 11 6 0 1.460151 12.154698 4.198886 12 6 0 -0.086831 10.393318 5.138220 13 6 0 -0.044894 9.172987 4.183265 14 6 0 -1.330321 8.308389 4.366561 15 6 0 -1.303908 7.079797 3.447412 16 6 0 -1.463444 7.861291 5.799195 17 6 0 -2.194596 7.256486 8.036341 18 6 0 -0.876032 7.013202 7.769899 19 6 0 2.938063 4.697132 11.319798 20 6 0 0.107407 6.424090 8.696806 21 6 0 -0.143045 6.371266 10.074296 22 6 0 0.779557 5.802782 10.938206 23 6 0 1.975692 5.284839 10.427225 24 6 0 2.242323 5.339627 9.054876 25 6 0 1.310069 5.907202 8.199052 26 6 0 0.061696 9.664237 2.744580 27 6 0 1.175948 9.352367 1.966559 28 6 0 1.266831 9.841250 0.672428 29 6 0 0.287977 10.639831 0.103555 30 6 0 -0.828559 10.956972 0.870726 31 6 0 -0.919292 10.467335 2.162859 32 1 0 4.075977 11.811386 5.887865 33 1 0 0.771387 12.538901 3.458841 34 1 0 0.972245 7.973980 5.304245 35 1 0 -2.195423 8.928841 4.119150 36 1 0 -2.751071 7.052238 8.938989 37 1 0 -1.057134 6.791649 10.479512 38 1 0 0.584300 5.765030 12.003818 39 1 0 3.171238 4.936892 8.667214 40 1 0 1.505679 5.947085 7.133789 41 1 0 1.965957 8.735309 2.374571 42 1 0 0.401522 11.001096 -0.911393 43 1 0 -1.627583 11.577862 0.483140 44 1 0 -0.935389 11.038212 4.904197 45 1 0 -0.170938 10.053477 6.171982 46 1 0 -0.416170 6.479061 3.656008 47 1 0 -2.191943 6.465885 3.611682 48 1 0 -1.283435 7.386395 2.399231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828921 0.000000 3 F 8.713525 5.416118 0.000000 4 O 4.660074 4.226031 4.800652 0.000000 5 N 5.455297 3.836742 5.507657 2.828441 0.000000 6 N 5.988539 5.139835 6.075745 3.061490 1.348130 7 N 7.641748 5.251810 5.409858 4.442718 2.188846 8 N 2.555487 5.214220 7.457859 2.798752 4.385249 9 N 9.343755 12.639399 13.276721 9.055634 10.181678 10 C 7.261123 5.785342 5.975649 4.018123 2.082180 11 C 6.583450 3.947923 5.079771 3.768507 1.345083 12 C 4.072197 2.987615 5.803451 2.416282 1.449926 13 C 4.022065 2.862899 4.883056 1.405567 2.479442 14 C 2.842708 2.978253 5.882706 2.440697 3.840188 15 C 3.723451 3.830979 5.624216 2.928521 5.027618 16 C 1.734032 4.174012 7.184706 2.957536 4.272595 17 C 1.716917 6.253440 9.556122 5.014112 5.939948 18 C 2.539502 6.282679 8.831303 4.117088 5.356488 19 C 8.188613 11.525920 12.373237 8.026639 9.186829 20 C 3.984472 7.575625 9.554481 4.799634 6.069689 21 C 4.696574 8.646041 10.900374 6.117825 7.060255 22 C 6.071608 9.877957 11.714460 7.006403 7.971126 23 C 6.755282 10.156939 11.315932 6.806663 8.012675 24 C 6.293544 9.271080 10.028352 5.655560 7.157154 25 C 4.977580 7.949325 9.074460 4.518077 6.133383 26 C 5.240950 2.369173 3.620518 2.355908 2.961309 27 C 6.417418 3.620924 2.346378 2.650797 3.586507 28 C 7.575812 4.072120 1.344007 4.036459 4.583980 29 C 7.802164 3.615401 2.349706 4.947212 5.053260 30 C 6.869396 2.344325 3.607781 4.795260 4.628402 31 C 5.549500 1.353413 4.062899 3.679246 3.617663 32 H 8.066850 6.859447 6.597268 4.739741 3.123490 33 H 6.730660 3.327914 4.891022 4.257207 2.134192 34 H 4.164113 4.768044 5.749230 0.974567 3.211346 35 H 2.834637 2.249576 6.202396 3.358529 4.122317 36 H 2.452738 7.156613 10.634048 6.077797 6.865221 37 H 4.417633 8.637870 11.406657 6.613488 7.306706 38 H 6.770948 10.732700 12.756602 8.026904 8.819958 39 H 7.120634 9.728830 9.891879 5.845369 7.487173 40 H 4.918630 7.345930 8.076859 3.669626 5.634536 41 H 6.582315 4.511638 2.585811 2.263554 3.718126 42 H 8.834625 4.505935 2.589361 5.990215 6.015620 43 H 7.292462 2.556686 4.508712 5.761354 5.358225 44 H 4.093991 2.295704 6.139564 3.359635 2.079055 45 H 3.531344 3.836880 6.740415 2.705414 2.048341 46 H 4.207504 4.672274 5.544080 2.582967 5.136754 47 H 3.481258 4.401044 6.593437 3.918877 5.940889 48 H 4.619432 3.527803 4.881480 3.307974 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482099 6.443361 0.000000 9 N 9.226696 11.342802 7.628481 0.000000 10 C 1.319579 1.359508 5.770143 10.036285 0.000000 11 C 2.201611 1.320761 5.661956 11.376910 2.088952 12 C 2.435769 3.602661 3.348477 10.005734 3.475211 13 C 3.281143 4.363897 2.969624 10.015973 4.256211 14 C 4.615676 5.856863 2.477352 10.048668 5.712439 15 C 5.708997 6.853437 3.164214 10.350391 6.722954 16 C 4.748999 6.427858 1.301753 8.885607 6.008115 17 C 6.099279 8.074706 2.308079 7.753207 7.416340 18 C 5.304610 7.403419 1.381215 6.859984 6.612608 19 C 8.300430 10.467869 6.487942 1.157946 9.191761 20 C 5.693827 7.918961 2.466475 5.385840 6.928511 21 C 6.611588 8.855823 3.731818 4.830907 7.810732 22 C 7.333227 9.587460 4.877090 3.508291 8.431490 23 C 7.243660 9.466441 5.082412 2.596086 8.249727 24 C 6.415917 8.595135 4.250704 3.508462 7.417076 25 C 5.585056 7.778876 2.869282 4.832008 6.711816 26 C 3.966898 4.255786 4.433915 11.371282 4.564699 27 C 4.309456 4.309948 5.216098 11.583686 4.638590 28 C 5.373052 4.838831 6.564554 12.912242 5.451630 29 C 6.065418 5.296590 7.223300 13.976332 6.130126 30 C 5.827483 5.248696 6.683734 13.808657 6.073696 31 C 4.845511 4.745990 5.348111 12.568478 5.338825 32 H 2.099662 2.152073 6.403189 9.774185 1.080750 33 H 3.229925 2.150880 6.134333 12.304647 3.150092 34 H 3.217519 4.979452 1.976962 8.180757 4.341036 35 H 5.108582 6.100739 3.321221 10.943533 6.142665 36 H 6.975642 8.973509 3.350934 7.706438 8.281704 37 H 6.982027 9.175343 4.069065 5.637124 8.205661 38 H 8.167557 10.405019 5.836399 3.487779 9.238124 39 H 6.667251 8.741622 4.893219 3.488135 7.547789 40 H 5.161622 7.248569 2.520724 5.647753 6.258901 41 H 4.109494 4.393234 4.984459 10.807245 4.448877 42 H 7.001847 6.003189 8.298370 14.986528 6.937806 43 H 6.624284 5.926030 7.431457 14.701316 6.846826 44 H 3.264474 3.970740 4.034962 10.906009 4.128856 45 H 2.522224 4.196798 2.734196 9.137032 3.756745 46 H 5.583960 6.872663 2.968118 9.612509 6.585672 47 H 6.624214 7.853815 3.464316 10.531088 7.700266 48 H 6.029493 6.830846 4.169238 11.308383 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340060 1.550130 0.000000 14 C 4.754885 2.547283 1.559952 0.000000 15 C 5.827466 3.914017 2.551087 1.534592 0.000000 16 C 5.435232 2.956875 2.518742 1.506672 2.483359 17 C 7.216350 4.762508 4.810445 3.914174 4.677907 18 C 6.681681 4.355887 4.268419 3.669687 4.344123 19 C 10.416665 8.933556 8.936521 8.922320 9.254506 20 C 7.409526 5.334419 5.286935 4.936464 5.475208 21 C 8.398735 6.367487 6.524071 6.143314 6.764999 22 C 9.285929 7.447380 7.593894 7.342763 7.879314 23 C 9.287246 7.637023 7.628072 7.536791 7.918045 24 C 8.404620 6.804774 6.607466 6.599821 6.859125 25 C 7.419909 5.607606 5.350497 5.236921 5.548507 26 C 3.205164 2.506618 1.523976 2.531176 3.006356 27 C 3.594038 3.568981 2.537009 3.623710 3.675212 28 C 4.222004 4.698987 3.806990 4.768802 4.683467 29 C 4.521123 5.054613 4.348157 5.121301 5.137053 30 C 4.213002 4.367994 3.843130 4.414478 4.679504 31 C 3.557294 3.090509 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181542 6.619170 7.568812 33 H 1.081515 2.856639 3.538429 4.810235 5.840274 34 H 4.351813 2.646205 1.931006 2.508563 3.070548 35 H 4.876036 2.762129 2.165294 1.092967 2.159861 36 H 8.138677 5.718988 5.868379 4.950106 5.679125 37 H 8.633961 6.514822 6.807211 6.304230 7.042326 38 H 10.124818 8.307099 8.554011 8.274186 8.860363 39 H 8.659705 7.269209 6.956565 7.080017 7.201758 40 H 6.866599 5.127121 4.638568 4.612614 4.771393 41 H 3.908476 3.821085 2.739792 3.875013 3.818864 42 H 5.344758 6.099648 5.431096 6.173065 6.106083 43 H 4.865554 5.044486 4.688204 5.085152 5.396690 44 H 2.735437 1.091195 2.189015 2.810152 4.234038 45 H 3.311902 1.091435 2.178565 2.765691 4.189234 46 H 6.002346 4.198431 2.770034 2.164948 1.092005 47 H 6.785660 4.710259 3.502132 2.169575 1.092006 48 H 5.788154 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474234 4.227894 0.000000 21 C 4.715942 3.024192 2.501918 3.721187 1.401069 22 C 5.973101 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195673 4.263912 1.438140 2.789754 24 C 5.539942 4.939435 3.765124 2.454939 2.421185 25 C 4.155737 3.758952 2.487257 3.722055 1.400474 26 C 3.861003 6.236253 5.758572 10.318914 6.777141 27 C 4.886594 7.252277 6.584912 10.595251 7.417062 28 C 6.136643 8.537546 7.934974 11.942423 8.798403 29 C 6.574807 8.974368 8.560385 12.966987 9.573351 30 C 5.854582 8.179589 7.946959 12.749751 9.092336 31 C 4.506718 6.814231 6.585727 11.490168 7.752058 32 H 6.804139 8.042583 7.147518 9.022936 7.256904 33 H 5.687861 7.593054 7.199483 11.312934 8.078866 34 H 2.488023 4.243586 3.227797 7.126644 3.828782 35 H 2.120851 4.259244 4.328791 9.803540 5.703661 36 H 3.488675 1.079887 2.209992 6.601593 2.936686 37 H 4.818152 2.734772 2.724681 4.588539 2.160856 38 H 6.861845 5.068292 4.649363 2.673666 3.405601 39 H 6.185299 5.879685 4.636447 2.673585 3.405832 40 H 3.776376 4.027550 2.685850 4.597475 2.150748 41 H 4.924709 7.180025 6.336570 9.862503 6.983309 42 H 7.639926 10.041109 9.638478 13.991999 10.646735 43 H 6.488473 8.720472 8.631211 13.624344 9.850679 44 H 3.342557 5.069258 4.941303 9.816969 6.063121 45 H 2.572007 3.923542 3.506246 8.053343 4.429973 46 H 2.756918 4.791086 4.173833 8.553352 5.068215 47 H 2.695010 4.494737 4.395673 9.426585 5.580972 48 H 3.437687 5.711751 5.399012 10.228867 6.520731 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038054 9.086345 9.047957 7.954698 6.739808 27 C 8.738540 9.656455 9.421636 8.214833 7.122577 28 C 10.120457 11.042321 10.789783 9.564603 8.492860 29 C 10.854589 11.875536 11.751701 10.584790 9.432895 30 C 10.305548 11.423916 11.461395 10.390630 9.153046 31 C 8.942660 10.082205 10.175408 9.153639 7.886728 32 H 8.057373 8.513264 8.222701 7.434778 6.917458 33 H 9.090663 10.065598 10.130653 9.236277 8.169407 34 H 5.154216 6.040922 5.872249 4.756064 3.572898 35 H 6.798324 8.069837 8.394567 7.545691 6.169633 36 H 2.924798 4.245390 5.261258 5.280194 4.283861 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129245 8.760769 7.498901 6.507915 42 H 11.933869 12.945206 12.795227 11.608932 10.477280 43 H 11.013753 12.184181 12.307337 11.285673 10.016061 44 H 7.009858 8.170681 8.489966 7.733037 6.498108 45 H 5.365398 6.456681 6.742033 6.029535 4.847059 46 H 6.425000 7.410636 7.279872 6.124840 4.893482 47 H 6.780288 7.933944 8.075622 7.110523 5.798290 48 H 7.825445 8.926246 8.915556 7.804989 6.523204 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532173 5.462012 6.242877 7.012826 7.067968 33 H 3.045903 3.541832 3.909844 3.885627 3.429382 34 H 3.199680 3.616848 5.002720 5.884060 5.638903 35 H 2.743143 4.022333 4.969868 5.021928 4.066188 36 H 7.287311 8.326274 9.605111 10.008573 9.167326 37 H 8.326627 9.165931 10.529947 11.148019 10.475253 38 H 10.060339 10.675467 12.061585 12.863427 12.365200 39 H 8.191132 8.269001 9.570585 10.685175 10.631320 40 H 5.930216 6.197171 7.547898 8.539839 8.353059 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991182 4.918369 4.970060 4.035703 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347298 3.693909 4.799850 5.516136 5.289570 47 H 4.007518 4.730845 5.656449 5.989889 5.435211 48 H 2.667809 3.178178 3.938530 4.280690 3.910532 31 32 33 34 35 31 C 0.000000 32 H 6.374547 0.000000 33 H 2.971422 4.165303 0.000000 34 H 4.434302 4.969854 4.927917 0.000000 35 H 2.796882 7.125158 4.719163 3.514304 0.000000 36 H 7.806038 8.863827 8.517230 5.284321 5.202041 37 H 9.093755 8.522313 9.255497 5.683280 6.805696 38 H 11.009857 9.281978 10.905823 7.065001 8.938935 39 H 9.467041 7.470074 9.522446 5.036768 8.088362 40 H 7.143059 6.522944 7.582643 2.782101 5.628239 41 H 3.371854 5.124224 4.131580 3.185919 4.516425 42 H 3.388285 7.770978 4.647643 6.937097 6.028658 43 H 2.134573 7.861055 3.941250 6.556686 4.534349 44 H 2.800195 5.165190 2.693364 3.631614 2.579424 45 H 4.099315 4.605134 3.798216 2.526686 3.094748 46 H 4.288235 7.320810 6.178255 2.622816 3.062951 47 H 4.441883 8.546473 6.759157 3.892455 2.514694 48 H 3.111376 7.776529 5.647423 3.724575 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304461 0.000000 38 H 4.709011 2.464095 0.000000 39 H 6.294625 4.960210 4.302440 0.000000 40 H 4.753948 4.298274 4.959764 2.479107 0.000000 41 H 8.256795 8.866057 10.171231 7.448358 5.534999 42 H 11.070787 12.231101 13.937448 11.670287 9.564891 43 H 9.656339 11.097779 13.092268 11.580598 9.260352 44 H 5.955185 7.009441 8.973323 8.261404 6.070376 45 H 4.829166 5.475370 7.278150 6.601194 4.538565 46 H 5.804324 6.860667 8.437815 6.352950 4.008923 47 H 5.388564 6.968572 8.867168 7.527279 5.132913 48 H 6.710741 8.105300 9.917932 8.070427 5.680389 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507338 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479087 6.126368 4.755357 4.377981 47 H 4.895800 6.910311 6.019849 4.914844 4.848753 48 H 3.518341 5.183181 4.621497 4.442044 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722451 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865197758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000057 0.000014 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2634 430. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1109 590. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 -0.000002960 -0.000001232 2 9 -0.000000942 -0.000001315 -0.000000316 3 9 0.000001044 0.000002810 0.000000826 4 8 0.000000387 0.000000800 0.000000200 5 7 -0.000001783 0.000000826 0.000000846 6 7 -0.000002051 0.000001254 0.000000903 7 7 -0.000002927 0.000002197 0.000001687 8 7 0.000000711 -0.000000822 -0.000000203 9 7 0.000001295 0.000001292 0.000000180 10 6 -0.000002631 0.000002183 0.000001718 11 6 -0.000002601 0.000001092 0.000001180 12 6 -0.000001415 -0.000000245 0.000000326 13 6 -0.000000043 0.000000027 -0.000000100 14 6 0.000000557 -0.000001080 -0.000000658 15 6 0.000001813 -0.000000839 -0.000000809 16 6 0.000000314 -0.000001590 -0.000000809 17 6 0.000000240 -0.000002659 -0.000001188 18 6 0.000000491 -0.000001495 -0.000000719 19 6 0.000001169 0.000000759 0.000000026 20 6 0.000000622 -0.000000864 -0.000000528 21 6 0.000000219 -0.000001419 -0.000000778 22 6 0.000000449 -0.000000816 -0.000000451 23 6 0.000000926 0.000000259 -0.000000191 24 6 0.000001363 0.000000715 -0.000000059 25 6 0.000001083 0.000000254 -0.000000191 26 6 -0.000000057 0.000000466 0.000000097 27 6 0.000000418 0.000001434 0.000000516 28 6 0.000000526 0.000001726 0.000000687 29 6 0.000000022 0.000001185 0.000000394 30 6 -0.000000488 0.000000067 0.000000225 31 6 -0.000000421 -0.000000336 0.000000091 32 1 -0.000002739 0.000002908 0.000001933 33 1 -0.000002552 0.000000764 0.000001006 34 1 0.000000492 0.000000581 0.000000099 35 1 0.000000119 -0.000001701 -0.000000724 36 1 0.000000053 -0.000003231 -0.000001334 37 1 -0.000000249 -0.000002193 -0.000000832 38 1 0.000000090 -0.000001222 -0.000000519 39 1 0.000001812 0.000001564 0.000000158 40 1 0.000001497 0.000000550 -0.000000186 41 1 0.000000835 0.000001978 0.000000563 42 1 0.000000104 0.000001453 0.000000539 43 1 -0.000000809 -0.000000473 0.000000014 44 1 -0.000001836 -0.000000884 0.000000095 45 1 -0.000001452 -0.000000551 0.000000229 46 1 0.000002227 -0.000000207 -0.000000686 47 1 0.000002216 -0.000001633 -0.000001267 48 1 0.000001906 -0.000000610 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003231 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000049 Search for a local minimum. Step number 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= 1.41D-11 DEPred=-1.73D-11 R=-8.14D-01 Trust test=-8.14D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.08374670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023889D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86842 -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 0.000206 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.974917D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962967 7.948306 6.665644 2 9 0 -2.010525 10.803492 2.889468 3 9 0 2.351587 9.527652 -0.056469 4 8 0 1.107006 8.410728 4.443503 5 7 0 1.133758 11.171691 5.057068 6 7 0 2.183352 10.902696 5.859221 7 7 0 2.699747 12.558019 4.411453 8 7 0 -0.483233 7.355958 6.490839 9 7 0 3.712841 4.223772 12.038462 10 6 0 3.095148 11.758150 5.437186 11 6 0 1.460167 12.154684 4.198914 12 6 0 -0.086815 10.393294 5.138230 13 6 0 -0.044895 9.172973 4.183262 14 6 0 -1.330329 8.308387 4.366553 15 6 0 -1.303937 7.079806 3.447388 16 6 0 -1.463454 7.861270 5.799183 17 6 0 -2.194618 7.256410 8.036309 18 6 0 -0.876042 7.013177 7.769885 19 6 0 2.938079 4.697207 11.319821 20 6 0 0.107404 6.424091 8.696801 21 6 0 -0.143047 6.371290 10.074292 22 6 0 0.779561 5.802830 10.938211 23 6 0 1.975701 5.284889 10.427238 24 6 0 2.242330 5.339654 9.054888 25 6 0 1.310070 5.907206 8.199055 26 6 0 0.061693 9.664238 2.744581 27 6 0 1.175939 9.352367 1.966553 28 6 0 1.266822 9.841263 0.672427 29 6 0 0.287973 10.639860 0.103566 30 6 0 -0.828556 10.957004 0.870746 31 6 0 -0.919289 10.467353 2.162873 32 1 0 4.076013 11.811320 5.887851 33 1 0 0.771395 12.538908 3.458886 34 1 0 0.972244 7.973961 5.304233 35 1 0 -2.195427 8.928853 4.119156 36 1 0 -2.751099 7.052129 8.938946 37 1 0 -1.057139 6.791673 10.479501 38 1 0 0.584308 5.765096 12.003825 39 1 0 3.171248 4.936921 8.667232 40 1 0 1.505677 5.947072 7.133791 41 1 0 1.965944 8.735297 2.374554 42 1 0 0.401517 11.001135 -0.911378 43 1 0 -1.627577 11.577905 0.483169 44 1 0 -0.935368 11.038199 4.904216 45 1 0 -0.170919 10.053445 6.171989 46 1 0 -0.416205 6.479058 3.655972 47 1 0 -2.191978 6.465903 3.611656 48 1 0 -1.283467 7.386419 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828947 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660088 4.226032 4.800651 0.000000 5 N 5.455353 3.836740 5.507652 2.828444 0.000000 6 N 5.988600 5.139832 6.075725 3.061484 1.348130 7 N 7.641803 5.251805 5.409867 4.442733 2.188846 8 N 2.555487 5.214210 7.457862 2.798747 4.385223 9 N 9.343754 12.639371 13.276728 9.055626 10.181605 10 C 7.261183 5.785338 5.975638 4.018128 2.082180 11 C 6.583501 3.947919 5.079784 3.768522 1.345083 12 C 4.072249 2.987616 5.803450 2.416283 1.449926 13 C 4.022086 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882707 2.440696 3.840188 15 C 3.723418 3.830976 5.624217 2.928522 5.027618 16 C 1.734033 4.174015 7.184708 2.957539 4.272602 17 C 1.716917 6.253451 9.556128 5.014123 5.939982 18 C 2.539502 6.282675 8.831307 4.117092 5.356483 19 C 8.188611 11.525895 12.373243 8.026632 9.186762 20 C 3.984471 7.575612 9.554486 4.799633 6.069660 21 C 4.696574 8.646015 10.900373 6.117820 7.060213 22 C 6.071608 9.877928 11.714459 7.006396 7.971070 23 C 6.755281 10.156916 11.315937 6.806657 8.012617 24 C 6.293542 9.271068 10.028364 5.655557 7.157105 25 C 4.977577 7.949319 9.074473 4.518077 6.133348 26 C 5.240966 2.369173 3.620518 2.355908 2.961306 27 C 6.417428 3.620924 2.346378 2.650796 3.586503 28 C 7.575820 4.072120 1.344007 4.036458 4.583975 29 C 7.802175 3.615401 2.349706 4.947211 5.053255 30 C 6.869411 2.344324 3.607781 4.795260 4.628398 31 C 5.549519 1.353413 4.062898 3.679246 3.617659 32 H 8.066912 6.859443 6.597251 4.739744 3.123490 33 H 6.730704 3.327910 4.891052 4.257226 2.134192 34 H 4.164130 4.768044 5.749232 0.974567 3.211332 35 H 2.834641 2.249576 6.202398 3.358529 4.122314 36 H 2.452739 7.156630 10.634055 6.077810 6.865266 37 H 4.417634 8.637837 11.406650 6.613481 7.306666 38 H 6.770948 10.732664 12.756598 8.026895 8.819897 39 H 7.120632 9.728823 9.891897 5.845368 7.487123 40 H 4.918626 7.345936 8.076878 3.669631 5.634513 41 H 6.582322 4.511638 2.585811 2.263552 3.718122 42 H 8.834635 4.505934 2.589361 5.990215 6.015615 43 H 7.292479 2.556685 4.508712 5.761354 5.358221 44 H 4.094047 2.295704 6.139562 3.359635 2.079054 45 H 3.531407 3.836882 6.740414 2.705416 2.048342 46 H 4.207471 4.672271 5.544079 2.582968 5.136756 47 H 3.481204 4.401040 6.593438 3.918878 5.940890 48 H 4.619403 3.527798 4.881481 3.307975 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482072 6.443341 0.000000 9 N 9.226612 11.342720 7.628482 0.000000 10 C 1.319579 1.359508 5.770121 10.036196 0.000000 11 C 2.201611 1.320761 5.661934 11.376837 2.088952 12 C 2.435770 3.602660 3.348449 10.005678 3.475211 13 C 3.281137 4.363904 2.969613 10.015954 4.256211 14 C 4.615674 5.856868 2.477355 10.048673 5.712440 15 C 5.708993 6.853445 3.164239 10.350436 6.722957 16 C 4.749007 6.427868 1.301753 8.885607 6.008125 17 C 6.099323 8.074742 2.308079 7.753205 7.416383 18 C 5.304609 7.403418 1.381215 6.859983 6.612609 19 C 8.300353 10.467795 6.487942 1.157946 9.191680 20 C 5.693797 7.918935 2.466475 5.385839 6.928485 21 C 6.611550 8.855780 3.731813 4.830907 7.810693 22 C 7.333171 9.587401 4.877086 3.508290 8.431433 23 C 7.243594 9.466379 5.082412 2.596087 8.249660 24 C 6.415855 8.595087 4.250708 3.508462 7.417018 25 C 5.585012 7.778846 2.869288 4.832009 6.711778 26 C 3.966887 4.255790 4.433910 11.371269 4.564694 27 C 4.309439 4.309957 5.216097 11.583682 4.638583 28 C 5.373035 4.838838 6.564553 12.912241 5.451620 29 C 6.065403 5.296591 7.223298 13.976324 6.130115 30 C 5.827472 5.248693 6.683729 13.808641 6.073687 31 C 4.845502 4.745989 5.348104 12.568459 5.338818 32 H 2.099663 2.152073 6.403169 9.774088 1.080750 33 H 3.229925 2.150880 6.134314 12.304580 3.150092 34 H 3.217496 4.979449 1.976961 8.180747 4.341024 35 H 5.108579 6.100738 3.321218 10.943528 6.142663 36 H 6.975699 8.973558 3.350934 7.706433 8.281761 37 H 6.981996 9.175301 4.069055 5.637125 8.205627 38 H 8.167498 10.404951 5.836394 3.487778 9.238061 39 H 6.667184 8.741574 4.893226 3.488136 7.547726 40 H 5.161587 7.248555 2.520736 5.647754 6.258875 41 H 4.109476 4.393248 4.984461 10.807248 4.448872 42 H 7.001831 6.003189 8.298369 14.986522 6.937794 43 H 6.624275 5.926024 7.431451 14.701296 6.846816 44 H 3.264476 3.970734 4.034935 10.905948 4.128855 45 H 2.522229 4.196796 2.734162 9.136967 3.756747 46 H 5.583957 6.872676 2.968151 9.612568 6.585677 47 H 6.624212 7.853822 3.464348 10.531149 7.700269 48 H 6.029486 6.830853 4.169259 11.308429 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340068 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827473 3.914017 2.551087 1.534592 0.000000 16 C 5.435239 2.956880 2.518745 1.506673 2.483358 17 C 7.216381 4.762536 4.810458 3.914174 4.677895 18 C 6.681677 4.355879 4.268418 3.669688 4.344135 19 C 10.416598 8.933503 8.936504 8.922324 9.254549 20 C 7.409498 5.334391 5.286927 4.936466 5.475234 21 C 8.398691 6.367448 6.524056 6.143310 6.765021 22 C 9.285871 7.447332 7.593875 7.342761 7.879344 23 C 9.287189 7.636975 7.628057 7.536795 7.918084 24 C 8.404576 6.804734 6.607456 6.599830 6.859168 25 C 7.419881 5.607577 5.350491 5.236931 5.548545 26 C 3.205172 2.506617 1.523976 2.531176 3.006356 27 C 3.594051 3.568979 2.537009 3.623711 3.675213 28 C 4.222015 4.698986 3.806990 4.768803 4.683467 29 C 4.521129 5.054612 4.348157 5.121302 5.137052 30 C 4.213003 4.367993 3.843130 4.414478 4.679501 31 C 3.557296 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181542 6.619170 7.568813 33 H 1.081515 2.856637 3.538441 4.810240 5.840285 34 H 4.351810 2.646193 1.931004 2.508571 3.070567 35 H 4.876034 2.762127 2.165293 1.092967 2.159861 36 H 8.138719 5.719025 5.868395 4.950106 5.679107 37 H 8.633915 6.514782 6.807192 6.304220 7.042339 38 H 10.124752 8.307047 8.553989 8.274182 8.860391 39 H 8.659664 7.269171 6.956559 7.080030 7.201806 40 H 6.866587 5.127103 4.638571 4.612629 4.771434 41 H 3.908492 3.821083 2.739791 3.875014 3.818867 42 H 5.344763 6.099647 5.431097 6.173066 6.106082 43 H 4.865551 5.044486 4.688204 5.085152 5.396687 44 H 2.735430 1.091195 2.189014 2.810151 4.234036 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002357 4.198432 2.770034 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401068 22 C 5.973098 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454940 2.421185 25 C 4.155740 3.758946 2.487256 3.722056 1.400473 26 C 3.861005 6.236262 5.758572 10.318902 6.777136 27 C 4.886596 7.252285 6.584915 10.595248 7.417062 28 C 6.136645 8.537553 7.934977 11.942421 8.798404 29 C 6.574809 8.974375 8.560386 12.966980 9.573349 30 C 5.854584 8.179598 7.946958 12.749736 9.092330 31 C 4.506721 6.814240 6.585725 11.490151 7.752050 32 H 6.804149 8.042630 7.147522 9.022849 7.256880 33 H 5.687868 7.593077 7.199476 11.312873 8.078838 34 H 2.488031 4.243600 3.227802 7.126635 3.828782 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734781 2.724680 4.588539 2.160855 38 H 6.861840 5.068296 4.649363 2.673665 3.405600 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027542 2.685849 4.597476 2.150748 41 H 4.924711 7.180032 6.336575 9.862506 6.983313 42 H 7.639928 10.041115 9.638480 13.991994 10.646734 43 H 6.488476 8.720481 8.631209 13.624325 9.850671 44 H 3.342562 5.069285 4.941293 9.816912 6.063091 45 H 2.572015 3.923577 3.506237 8.053281 4.429938 46 H 2.756918 4.791074 4.173849 8.553409 5.068249 47 H 2.695008 4.494716 4.395687 9.426642 5.581005 48 H 3.437686 5.711740 5.399022 10.228909 6.520755 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038040 9.086330 9.047947 7.954695 6.739808 27 C 8.738534 9.656448 9.421634 8.214837 7.122584 28 C 10.120450 11.042314 10.789782 9.564610 8.492868 29 C 10.854577 11.875523 11.751695 10.584794 9.432901 30 C 10.305530 11.423896 11.461382 10.390628 9.153048 31 C 8.942641 10.082183 10.175393 9.153633 7.886727 32 H 8.057337 8.513207 8.222631 7.434715 6.917417 33 H 9.090617 10.065541 10.130601 9.236241 8.169384 34 H 5.154211 6.040915 5.872241 4.756060 3.572897 35 H 6.798311 8.069826 8.394562 7.545693 6.169637 36 H 2.924806 4.245394 5.261253 5.280184 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129244 8.760772 7.498909 6.507924 42 H 11.933858 12.945194 12.795223 11.608937 10.477288 43 H 11.013732 12.184158 12.307321 11.285668 10.016061 44 H 7.009814 8.170628 8.489915 7.732997 6.498079 45 H 5.365353 6.456626 6.741976 6.029486 4.847021 46 H 6.425034 7.410678 7.279924 6.124895 4.893530 47 H 6.780320 7.933986 8.075673 7.110577 5.798337 48 H 7.825465 8.926274 8.915594 7.805032 6.523242 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532166 5.462001 6.242862 7.012811 7.067956 33 H 3.045921 3.541858 3.909871 3.885647 3.429393 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287323 8.326284 9.605119 10.008582 9.167338 37 H 8.326608 9.165920 10.529934 11.148000 10.475228 38 H 10.060320 10.675456 12.061573 12.863409 12.365174 39 H 8.191133 8.269010 9.570597 10.685185 10.631324 40 H 5.930226 6.197186 7.547914 8.539855 8.353071 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918367 4.970058 4.035701 45 H 3.457270 4.471155 5.688348 6.113937 5.417756 46 H 3.347297 3.693909 4.799849 5.516133 5.289567 47 H 4.007518 4.730846 5.656449 5.989888 5.435208 48 H 2.667808 3.178179 3.938530 4.280688 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374538 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969841 4.927919 0.000000 35 H 2.796883 7.125156 4.719162 3.514308 0.000000 36 H 7.806052 8.863890 8.517263 5.284336 5.202042 37 H 9.093730 8.522286 9.255446 5.683274 6.805676 38 H 11.009830 9.281916 10.905756 7.064992 8.938920 39 H 9.467041 7.470002 9.522414 5.036765 8.088370 40 H 7.143068 6.522913 7.582638 2.782106 5.628251 41 H 3.371854 5.124213 4.131608 3.185920 4.516426 42 H 3.388285 7.770961 4.647662 6.937098 6.028660 43 H 2.134573 7.861043 3.941254 6.556686 4.534350 44 H 2.800193 5.165190 2.693352 3.631604 2.579420 45 H 4.099315 4.605137 3.798211 2.526673 3.094747 46 H 4.288232 7.320814 6.178270 2.622840 3.062951 47 H 4.441881 8.546476 6.759164 3.892474 2.514694 48 H 3.111372 7.776527 5.647434 3.724592 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304485 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753933 4.298273 4.959765 2.479108 0.000000 41 H 8.256803 8.866052 10.171227 7.448370 5.535014 42 H 11.070796 12.231082 13.937431 11.670299 9.564908 43 H 9.656351 11.097751 13.092238 11.580599 9.260363 44 H 5.955223 7.009395 8.973264 8.261367 6.070360 45 H 4.829211 5.475327 7.278091 6.601147 4.538539 46 H 5.804306 6.860691 8.437856 6.353010 4.008973 47 H 5.388534 6.968593 8.867209 7.527339 5.132960 48 H 6.710725 8.105309 9.917957 8.070478 5.680430 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967392 4.507337 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522397 6.479085 6.126365 4.755356 4.377985 47 H 4.895803 6.910309 6.019845 4.914842 4.848756 48 H 3.518345 5.183179 4.621492 4.442040 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866470656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000081 -0.000016 0.000008 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2267 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000002878 -0.000001162 2 9 -0.000000986 -0.000001328 -0.000000230 3 9 0.000000986 0.000002812 0.000000904 4 8 0.000000381 0.000000843 0.000000246 5 7 -0.000001975 0.000000628 0.000000819 6 7 -0.000002116 0.000001567 0.000001284 7 7 -0.000002814 0.000002150 0.000001477 8 7 0.000000559 -0.000000948 -0.000000667 9 7 0.000001326 0.000001217 0.000000182 10 6 -0.000002585 0.000002072 0.000001612 11 6 -0.000002467 0.000001293 0.000001222 12 6 -0.000001445 -0.000000226 0.000000255 13 6 -0.000000026 -0.000000078 0.000000050 14 6 0.000000438 -0.000001168 -0.000000623 15 6 0.000001881 -0.000000886 -0.000000911 16 6 0.000000556 -0.000001342 -0.000000693 17 6 0.000000170 -0.000002561 -0.000001050 18 6 0.000000431 -0.000001437 -0.000000755 19 6 0.000001077 0.000000877 -0.000000035 20 6 0.000000612 -0.000000915 -0.000000565 21 6 0.000000210 -0.000001324 -0.000000546 22 6 0.000000355 -0.000000890 -0.000000386 23 6 0.000000994 0.000000216 -0.000000147 24 6 0.000001447 0.000000745 -0.000000083 25 6 0.000001209 0.000000139 -0.000000296 26 6 -0.000000074 0.000000318 0.000000209 27 6 0.000000460 0.000001468 0.000000445 28 6 0.000000538 0.000001823 0.000000528 29 6 0.000000046 0.000001093 0.000000491 30 6 -0.000000448 0.000000089 0.000000114 31 6 -0.000000459 -0.000000302 0.000000011 32 1 -0.000002776 0.000002905 0.000001935 33 1 -0.000002567 0.000000791 0.000001049 34 1 0.000000495 0.000000525 0.000000083 35 1 0.000000097 -0.000001757 -0.000000747 36 1 0.000000019 -0.000003231 -0.000001342 37 1 -0.000000252 -0.000002228 -0.000000830 38 1 0.000000059 -0.000001230 -0.000000530 39 1 0.000001823 0.000001571 0.000000135 40 1 0.000001533 0.000000585 -0.000000160 41 1 0.000000849 0.000001972 0.000000576 42 1 0.000000096 0.000001440 0.000000563 43 1 -0.000000815 -0.000000490 0.000000021 44 1 -0.000001800 -0.000000915 0.000000179 45 1 -0.000001458 -0.000000564 0.000000102 46 1 0.000002206 -0.000000211 -0.000000693 47 1 0.000002258 -0.000001607 -0.000001273 48 1 0.000001901 -0.000000625 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003231 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000035 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.41D-11 DEPred=-2.97D-11 R= 4.74D-01 Trust test= 4.74D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.64727633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 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-0.00000 -0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.058484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962952 7.948352 6.665661 2 9 0 -2.010531 10.803482 2.889457 3 9 0 2.351592 9.527646 -0.056466 4 8 0 1.107010 8.410746 4.443513 5 7 0 1.133746 11.171709 5.057066 6 7 0 2.183332 10.902727 5.859233 7 7 0 2.699741 12.558027 4.411443 8 7 0 -0.483230 7.355957 6.490841 9 7 0 3.712829 4.223720 12.038445 10 6 0 3.095133 11.758174 5.437193 11 6 0 1.460162 12.154690 4.198900 12 6 0 -0.086825 10.393309 5.138224 13 6 0 -0.044894 9.172982 4.183263 14 6 0 -1.330324 8.308389 4.366557 15 6 0 -1.303919 7.079801 3.447401 16 6 0 -1.463448 7.861282 5.799189 17 6 0 -2.194606 7.256450 8.036325 18 6 0 -0.876036 7.013191 7.769892 19 6 0 2.938070 4.697167 11.319809 20 6 0 0.107407 6.424091 8.696804 21 6 0 -0.143046 6.371277 10.074293 22 6 0 0.779558 5.802804 10.938208 23 6 0 1.975696 5.284863 10.427231 24 6 0 2.242327 5.339641 9.054882 25 6 0 1.310070 5.907206 8.199053 26 6 0 0.061694 9.664238 2.744580 27 6 0 1.175942 9.352367 1.966555 28 6 0 1.266824 9.841256 0.672426 29 6 0 0.287971 10.639843 0.103558 30 6 0 -0.828561 10.956986 0.870735 31 6 0 -0.919292 10.467344 2.162865 32 1 0 4.075993 11.811350 5.887865 33 1 0 0.771397 12.538904 3.458861 34 1 0 0.972245 7.973974 5.304239 35 1 0 -2.195425 8.928846 4.119152 36 1 0 -2.751084 7.052185 8.938967 37 1 0 -1.057137 6.791660 10.479506 38 1 0 0.584303 5.765059 12.003821 39 1 0 3.171244 4.936907 8.667224 40 1 0 1.505680 5.947081 7.133791 41 1 0 1.965950 8.735304 2.374561 42 1 0 0.401515 11.001111 -0.911388 43 1 0 -1.627584 11.577880 0.483153 44 1 0 -0.935379 11.038208 4.904204 45 1 0 -0.170933 10.053464 6.171984 46 1 0 -0.416183 6.479060 3.655992 47 1 0 -2.191956 6.465893 3.611669 48 1 0 -1.283447 7.386406 2.399222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828933 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660080 4.226031 4.800652 0.000000 5 N 5.455323 3.836743 5.507659 2.828441 0.000000 6 N 5.988564 5.139835 6.075744 3.061487 1.348130 7 N 7.641773 5.251812 5.409864 4.442720 2.188846 8 N 2.555487 5.214215 7.457860 2.798749 4.385235 9 N 9.343754 12.639386 13.276727 9.055632 10.181644 10 C 7.261148 5.785343 5.975650 4.018122 2.082180 11 C 6.583475 3.947926 5.079779 3.768510 1.345083 12 C 4.072222 2.987614 5.803452 2.416282 1.449926 13 C 4.022075 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882705 2.440696 3.840188 15 C 3.723435 3.830978 5.624214 2.928521 5.027618 16 C 1.734033 4.174012 7.184706 2.957537 4.272597 17 C 1.716917 6.253444 9.556125 5.014117 5.939963 18 C 2.539502 6.282676 8.831305 4.117090 5.356484 19 C 8.188612 11.525909 12.373243 8.026637 9.186797 20 C 3.984472 7.575618 9.554484 4.799634 6.069674 21 C 4.696574 8.646028 10.900375 6.117823 7.060235 22 C 6.071608 9.877943 11.714461 7.006401 7.971099 23 C 6.755282 10.156928 11.315936 6.806662 8.012647 24 C 6.293543 9.271074 10.028359 5.655560 7.157130 25 C 4.977579 7.949322 9.074467 4.518078 6.133365 26 C 5.240957 2.369173 3.620518 2.355908 2.961310 27 C 6.417422 3.620924 2.346378 2.650797 3.586508 28 C 7.575815 4.072120 1.344007 4.036459 4.583982 29 C 7.802168 3.615401 2.349706 4.947212 5.053262 30 C 6.869402 2.344325 3.607781 4.795260 4.628404 31 C 5.549508 1.353413 4.062899 3.679246 3.617664 32 H 8.066875 6.859448 6.597268 4.739739 3.123490 33 H 6.730683 3.327918 4.891034 4.257213 2.134192 34 H 4.164121 4.768043 5.749231 0.974567 3.211338 35 H 2.834639 2.249576 6.202395 3.358529 4.122317 36 H 2.452738 7.156621 10.634051 6.077803 6.865241 37 H 4.417634 8.637854 11.406655 6.613486 7.306686 38 H 6.770948 10.732683 12.756602 8.026901 8.819929 39 H 7.120633 9.728827 9.891889 5.845370 7.487148 40 H 4.918628 7.345933 8.076868 3.669629 5.634524 41 H 6.582318 4.511638 2.585811 2.263554 3.718126 42 H 8.834628 4.505935 2.589361 5.990216 6.015622 43 H 7.292469 2.556686 4.508712 5.761354 5.358227 44 H 4.094020 2.295703 6.139562 3.359636 2.079055 45 H 3.531372 3.836878 6.740416 2.705416 2.048341 46 H 4.207488 4.672274 5.544078 2.582967 5.136754 47 H 3.481233 4.401043 6.593434 3.918877 5.940889 48 H 4.619419 3.527802 4.881477 3.307973 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482082 6.443348 0.000000 9 N 9.226654 11.342759 7.628482 0.000000 10 C 1.319579 1.359508 5.770127 10.036238 0.000000 11 C 2.201611 1.320761 5.661944 11.376874 2.088952 12 C 2.435769 3.602661 3.348465 10.005711 3.475211 13 C 3.281140 4.363899 2.969619 10.015965 4.256210 14 C 4.615674 5.856865 2.477353 10.048671 5.712437 15 C 5.708994 6.853439 3.164225 10.350411 6.722953 16 C 4.748999 6.427860 1.301753 8.885607 6.008116 17 C 6.099295 8.074721 2.308079 7.753206 7.416356 18 C 5.304605 7.403416 1.381215 6.859984 6.612603 19 C 8.300392 10.467829 6.487943 1.157946 9.191717 20 C 5.693808 7.918945 2.466475 5.385840 6.928493 21 C 6.611566 8.855799 3.731816 4.830907 7.810708 22 C 7.333197 9.587429 4.877089 3.508291 8.431458 23 C 7.243626 9.466407 5.082413 2.596086 8.249689 24 C 6.415885 8.595106 4.250706 3.508462 7.417042 25 C 5.585031 7.778856 2.869285 4.832008 6.711792 26 C 3.966896 4.255789 4.433912 11.371278 4.564699 27 C 4.309454 4.309953 5.216098 11.583686 4.638590 28 C 5.373051 4.838837 6.564553 12.912244 5.451632 29 C 6.065418 5.296597 7.223298 13.976330 6.130128 30 C 5.827483 5.248701 6.683731 13.808651 6.073698 31 C 4.845510 4.745994 5.348107 12.568471 5.338826 32 H 2.099663 2.152073 6.403173 9.774132 1.080750 33 H 3.229925 2.150880 6.134324 12.304615 3.150092 34 H 3.217506 4.979445 1.976961 8.180754 4.341025 35 H 5.108581 6.100741 3.321220 10.943532 6.142664 36 H 6.975664 8.973531 3.350934 7.706435 8.281727 37 H 6.982008 9.175321 4.069060 5.637125 8.205640 38 H 8.167526 10.404984 5.836397 3.487779 9.238089 39 H 6.667217 8.741593 4.893223 3.488135 7.547752 40 H 5.161602 7.248556 2.520730 5.647753 6.258882 41 H 4.109491 4.393239 4.984460 10.807249 4.448877 42 H 7.001847 6.003196 8.298369 14.986528 6.937809 43 H 6.624285 5.926035 7.431453 14.701308 6.846829 44 H 3.264475 3.970738 4.034951 10.905984 4.128856 45 H 2.522226 4.196797 2.734180 9.137006 3.756745 46 H 5.583957 6.872665 2.968133 9.612535 6.585670 47 H 6.624212 7.853816 3.464331 10.531115 7.700265 48 H 6.029490 6.830848 4.169247 11.308403 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827469 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956877 2.518743 1.506673 2.483359 17 C 7.216365 4.762522 4.810452 3.914174 4.677901 18 C 6.681678 4.355884 4.268419 3.669687 4.344128 19 C 10.416632 8.933534 8.936515 8.922322 9.254525 20 C 7.409511 5.334408 5.286932 4.936465 5.475219 21 C 8.398713 6.367470 6.524065 6.143312 6.765008 22 C 9.285901 7.447360 7.593886 7.342763 7.879327 23 C 9.287218 7.637003 7.628066 7.536793 7.918062 24 C 8.404596 6.804757 6.607462 6.599825 6.859145 25 C 7.419893 5.607594 5.350495 5.236926 5.548524 26 C 3.205170 2.506618 1.523976 2.531176 3.006355 27 C 3.594045 3.568981 2.537009 3.623710 3.675211 28 C 4.222011 4.698987 3.806990 4.768801 4.683465 29 C 4.521130 5.054613 4.348157 5.121300 5.137051 30 C 4.213008 4.367994 3.843130 4.414477 4.679502 31 C 3.557299 3.090508 2.553811 3.112280 3.643270 32 H 3.132580 4.461150 5.181541 6.619168 7.568809 33 H 1.081515 2.856638 3.538434 4.810239 5.840280 34 H 4.351808 2.646200 1.931005 2.508566 3.070556 35 H 4.876038 2.762128 2.165293 1.092967 2.159861 36 H 8.138697 5.719007 5.868387 4.950106 5.679115 37 H 8.633939 6.514805 6.807203 6.304225 7.042332 38 H 10.124787 8.307077 8.554002 8.274184 8.860375 39 H 8.659683 7.269193 6.956564 7.080024 7.201780 40 H 6.866590 5.127114 4.638570 4.612621 4.771412 41 H 3.908482 3.821086 2.739792 3.875013 3.818864 42 H 5.344766 6.099648 5.431096 6.173064 6.106081 43 H 4.865559 5.044486 4.688204 5.085151 5.396688 44 H 2.735435 1.091195 2.189015 2.810153 4.234039 45 H 3.311900 1.091434 2.178565 2.765690 4.189234 46 H 6.002350 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758949 2.487256 3.722055 1.400474 26 C 3.861003 6.236257 5.758572 10.318910 6.777139 27 C 4.886594 7.252281 6.584913 10.595252 7.417063 28 C 6.136643 8.537549 7.934975 11.942424 8.798404 29 C 6.574806 8.974371 8.560385 12.966985 9.573350 30 C 5.854582 8.179593 7.946958 12.749746 9.092334 31 C 4.506719 6.814235 6.585726 11.490161 7.752055 32 H 6.804139 8.042599 7.147513 9.022887 7.256885 33 H 5.687865 7.593067 7.199480 11.312905 8.078853 34 H 2.488026 4.243592 3.227799 7.126641 3.828783 35 H 2.120851 4.259244 4.328790 9.803538 5.703659 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818148 2.734776 2.724681 4.588539 2.160856 38 H 6.861843 5.068294 4.649363 2.673666 3.405601 39 H 6.185302 5.879682 4.636447 2.673585 3.405832 40 H 3.776380 4.027546 2.685849 4.597476 2.150748 41 H 4.924709 7.180028 6.336573 9.862507 6.983312 42 H 7.639925 10.041111 9.638479 13.991999 10.646735 43 H 6.488473 8.720475 8.631210 13.624336 9.850675 44 H 3.342561 5.069273 4.941301 9.816946 6.063110 45 H 2.572009 3.923558 3.506242 8.053317 4.429959 46 H 2.756918 4.791079 4.173839 8.553377 5.068230 47 H 2.695010 4.494726 4.395679 9.426611 5.580986 48 H 3.437687 5.711746 5.399016 10.228886 6.520741 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038048 9.086339 9.047954 7.954698 6.739809 27 C 8.738538 9.656453 9.421637 8.214836 7.122581 28 C 10.120455 11.042319 10.789785 9.564608 8.492864 29 C 10.854584 11.875531 11.751700 10.584793 9.432899 30 C 10.305540 11.423908 11.461390 10.390630 9.153048 31 C 8.942651 10.082195 10.175402 9.153637 7.886728 32 H 8.057348 8.513229 8.222659 7.434739 6.917430 33 H 9.090641 10.065572 10.130628 9.236258 8.169394 34 H 5.154214 6.040920 5.872246 4.756063 3.572899 35 H 6.798318 8.069833 8.394566 7.545692 6.169636 36 H 2.924801 4.245392 5.261255 5.280189 4.283856 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129246 8.760772 7.498907 6.507920 42 H 11.933864 12.945202 12.795227 11.608935 10.477285 43 H 11.013744 12.184171 12.307331 11.285672 10.016061 44 H 7.009841 8.170660 8.489946 7.733022 6.498097 45 H 5.365379 6.456658 6.742010 6.029515 4.847044 46 H 6.425015 7.410654 7.279895 6.124865 4.893503 47 H 6.780302 7.933962 8.075645 7.110547 5.798311 48 H 7.825454 8.926258 8.915573 7.805008 6.523221 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532172 5.462011 6.242877 7.012827 7.067969 33 H 3.045912 3.541842 3.909856 3.885639 3.429392 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969867 5.021928 4.066188 36 H 7.287316 8.326278 9.605114 10.008576 9.167330 37 H 8.326619 9.165927 10.529942 11.148010 10.475242 38 H 10.060331 10.675464 12.061581 12.863420 12.365189 39 H 8.191134 8.269007 9.570593 10.685181 10.631323 40 H 5.930221 6.197179 7.547906 8.539847 8.353065 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970058 4.035701 45 H 3.457270 4.471157 5.688350 6.113937 5.417756 46 H 3.347297 3.693908 4.799848 5.516134 5.289569 47 H 4.007517 4.730843 5.656447 5.989886 5.435208 48 H 2.667807 3.178176 3.938527 4.280686 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374547 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969842 4.927915 0.000000 35 H 2.796881 7.125157 4.719167 3.514306 0.000000 36 H 7.806044 8.863851 8.517248 5.284328 5.202042 37 H 9.093744 8.522293 9.255474 5.683278 6.805687 38 H 11.009845 9.281942 10.905792 7.064998 8.938929 39 H 9.467042 7.470031 9.522429 5.036768 8.088366 40 H 7.143064 6.522920 7.582638 2.782104 5.628245 41 H 3.371854 5.124221 4.131589 3.185920 4.516425 42 H 3.388285 7.770980 4.647655 6.937097 6.028657 43 H 2.134573 7.861057 3.941258 6.556686 4.534348 44 H 2.800193 5.165191 2.693360 3.631610 2.579424 45 H 4.099314 4.605135 3.798214 2.526681 3.094746 46 H 4.288234 7.320808 6.178261 2.622826 3.062951 47 H 4.441882 8.546471 6.759162 3.892463 2.514694 48 H 3.111374 7.776526 5.647429 3.724582 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304472 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294618 4.960210 4.302440 0.000000 40 H 4.753941 4.298274 4.959765 2.479107 0.000000 41 H 8.256799 8.866056 10.171231 7.448366 5.535007 42 H 11.070791 12.231093 13.937442 11.670295 9.564900 43 H 9.656344 11.097766 13.092254 11.580600 9.260358 44 H 5.955206 7.009423 8.973299 8.261389 6.070371 45 H 4.829187 5.475351 7.278126 6.601175 4.538555 46 H 5.804314 6.860677 8.437833 6.352977 4.008945 47 H 5.388549 6.968581 8.867186 7.527307 5.132935 48 H 6.710733 8.105303 9.917943 8.070450 5.680407 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967392 4.507337 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522394 6.479085 6.126367 4.755358 4.377982 47 H 4.895799 6.910307 6.019846 4.914844 4.848753 48 H 3.518340 5.183177 4.621494 4.442043 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865668889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000046 0.000009 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 388. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2286 2089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 388. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000047 -0.000002968 -0.000001238 2 9 -0.000000971 -0.000001309 -0.000000305 3 9 0.000001001 0.000002812 0.000000860 4 8 0.000000475 0.000000845 0.000000175 5 7 -0.000002014 0.000000899 0.000000940 6 7 -0.000001940 0.000001109 0.000000829 7 7 -0.000002977 0.000002221 0.000001885 8 7 0.000000682 -0.000000717 -0.000000343 9 7 0.000001349 0.000001295 0.000000238 10 6 -0.000002565 0.000002312 0.000001600 11 6 -0.000002477 0.000000976 0.000001048 12 6 -0.000001358 -0.000000250 0.000000329 13 6 -0.000000155 0.000000021 0.000000016 14 6 0.000000578 -0.000001017 -0.000000583 15 6 0.000001761 -0.000000864 -0.000000797 16 6 0.000000292 -0.000001662 -0.000000801 17 6 0.000000177 -0.000002658 -0.000001158 18 6 0.000000461 -0.000001499 -0.000000709 19 6 0.000000891 0.000000911 -0.000000249 20 6 0.000000598 -0.000000863 -0.000000540 21 6 0.000000218 -0.000001430 -0.000000631 22 6 0.000000584 -0.000000867 -0.000000522 23 6 0.000001083 0.000000174 -0.000000100 24 6 0.000001314 0.000000709 0.000000138 25 6 0.000001218 0.000000171 -0.000000214 26 6 0.000000015 0.000000430 0.000000151 27 6 0.000000507 0.000001387 0.000000437 28 6 0.000000491 0.000001770 0.000000618 29 6 0.000000051 0.000001162 0.000000441 30 6 -0.000000428 0.000000065 0.000000181 31 6 -0.000000539 -0.000000224 -0.000000011 32 1 -0.000002762 0.000002884 0.000001928 33 1 -0.000002571 0.000000805 0.000001013 34 1 0.000000495 0.000000544 0.000000120 35 1 0.000000122 -0.000001720 -0.000000726 36 1 0.000000041 -0.000003246 -0.000001329 37 1 -0.000000262 -0.000002186 -0.000000833 38 1 0.000000066 -0.000001196 -0.000000540 39 1 0.000001784 0.000001586 0.000000135 40 1 0.000001498 0.000000552 -0.000000218 41 1 0.000000833 0.000001958 0.000000584 42 1 0.000000107 0.000001454 0.000000567 43 1 -0.000000804 -0.000000469 0.000000038 44 1 -0.000001842 -0.000000893 0.000000110 45 1 -0.000001466 -0.000000568 0.000000217 46 1 0.000002241 -0.000000211 -0.000000690 47 1 0.000002242 -0.000001620 -0.000001272 48 1 0.000001911 -0.000000619 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003246 RMS 0.000001229 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 0.000000074 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 4.32D-11 DEPred=-1.06D-11 R=-4.08D+00 Trust test=-4.08D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.42720790D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28616 0.71384 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 -0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 -0.00000 0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 -0.00000 0.00000 2.11178 A5 2.25535 -0.00000 -0.00000 0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 0.00000 -0.00000 2.00618 A10 2.12427 0.00000 -0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90217 0.00000 -0.00000 0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 0.00000 1.85986 A18 1.93283 0.00000 -0.00000 0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 0.00000 -0.00000 1.86741 A24 1.91947 0.00000 -0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 -0.00000 0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00000 -0.00000 1.91077 A31 1.90977 0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 0.00000 -0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 0.00000 1.89979 A37 1.89915 0.00000 -0.00000 0.00000 -0.00000 1.89915 A38 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 0.00000 2.15781 A42 1.92598 0.00000 -0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 -0.00000 0.00000 -0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 0.00000 2.08178 A51 2.10520 -0.00000 -0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 -0.00000 0.00000 -0.00000 2.09825 A53 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 0.00000 -0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 0.00000 2.10268 A56 2.09415 0.00000 -0.00000 0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A59 2.10173 0.00000 -0.00000 0.00000 0.00000 2.10173 A60 2.08654 0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 0.00000 -0.00000 0.00000 -0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 0.00000 2.10284 A63 2.10475 -0.00000 -0.00000 0.00000 -0.00000 2.10475 A64 2.08374 0.00000 -0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 -0.00000 0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 -0.00000 0.00000 2.12952 A68 2.04664 -0.00000 -0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 -0.00000 -0.00000 0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 -0.00000 0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 -0.00000 0.00000 2.06788 A73 2.07380 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0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 -0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 -0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000016 0.000004 NO Predicted change in Energy=-3.154808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962963 7.948318 6.665647 2 9 0 -2.010526 10.803490 2.889467 3 9 0 2.351586 9.527651 -0.056469 4 8 0 1.107007 8.410733 4.443505 5 7 0 1.133754 11.171695 5.057069 6 7 0 2.183346 10.902702 5.859225 7 7 0 2.699746 12.558019 4.411451 8 7 0 -0.483232 7.355957 6.490839 9 7 0 3.712838 4.223761 12.038458 10 6 0 3.095144 11.758153 5.437188 11 6 0 1.460166 12.154686 4.198912 12 6 0 -0.086818 10.393298 5.138229 13 6 0 -0.044894 9.172976 4.183262 14 6 0 -1.330328 8.308387 4.366553 15 6 0 -1.303930 7.079804 3.447391 16 6 0 -1.463452 7.861273 5.799184 17 6 0 -2.194615 7.256421 8.036313 18 6 0 -0.876041 7.013181 7.769886 19 6 0 2.938077 4.697198 11.319818 20 6 0 0.107404 6.424091 8.696802 21 6 0 -0.143046 6.371288 10.074292 22 6 0 0.779561 5.802825 10.938211 23 6 0 1.975699 5.284883 10.427236 24 6 0 2.242329 5.339650 9.054886 25 6 0 1.310069 5.907205 8.199054 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175939 9.352367 1.966553 28 6 0 1.266821 9.841262 0.672426 29 6 0 0.287971 10.639856 0.103564 30 6 0 -0.828558 10.957000 0.870744 31 6 0 -0.919290 10.467351 2.162872 32 1 0 4.076008 11.811324 5.887854 33 1 0 0.771396 12.538908 3.458883 34 1 0 0.972244 7.973964 5.304234 35 1 0 -2.195426 8.928850 4.119153 36 1 0 -2.751095 7.052144 8.938951 37 1 0 -1.057138 6.791672 10.479502 38 1 0 0.584307 5.765089 12.003824 39 1 0 3.171247 4.936917 8.667230 40 1 0 1.505678 5.947073 7.133791 41 1 0 1.965945 8.735298 2.374555 42 1 0 0.401515 11.001130 -0.911381 43 1 0 -1.627579 11.577900 0.483166 44 1 0 -0.935371 11.038201 4.904214 45 1 0 -0.170923 10.053448 6.171988 46 1 0 -0.416197 6.479058 3.655977 47 1 0 -2.191971 6.465900 3.611658 48 1 0 -1.283459 7.386415 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828942 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660086 4.226031 4.800652 0.000000 5 N 5.455344 3.836740 5.507656 2.828443 0.000000 6 N 5.988589 5.139832 6.075732 3.061483 1.348130 7 N 7.641794 5.251807 5.409867 4.442728 2.188846 8 N 2.555487 5.214211 7.457861 2.798748 4.385225 9 N 9.343754 12.639374 13.276728 9.055627 10.181613 10 C 7.261172 5.785338 5.975642 4.018124 2.082180 11 C 6.583493 3.947921 5.079785 3.768519 1.345083 12 C 4.072240 2.987615 5.803451 2.416283 1.449926 13 C 4.022083 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723423 3.830978 5.624215 2.928521 5.027618 16 C 1.734033 4.174013 7.184706 2.957538 4.272600 17 C 1.716917 6.253448 9.556127 5.014121 5.939976 18 C 2.539502 6.282674 8.831307 4.117091 5.356482 19 C 8.188611 11.525897 12.373244 8.026633 9.186769 20 C 3.984472 7.575613 9.554485 4.799633 6.069662 21 C 4.696574 8.646017 10.900373 6.117820 7.060216 22 C 6.071608 9.877930 11.714460 7.006397 7.971075 23 C 6.755281 10.156918 11.315938 6.806658 8.012623 24 C 6.293542 9.271069 10.028364 5.655558 7.157110 25 C 4.977578 7.949319 9.074472 4.518078 6.133352 26 C 5.240963 2.369173 3.620518 2.355908 2.961308 27 C 6.417426 3.620924 2.346378 2.650796 3.586506 28 C 7.575818 4.072120 1.344007 4.036458 4.583978 29 C 7.802172 3.615401 2.349706 4.947211 5.053258 30 C 6.869407 2.344325 3.607781 4.795260 4.628400 31 C 5.549515 1.353413 4.062899 3.679246 3.617661 32 H 8.066901 6.859443 6.597255 4.739740 3.123490 33 H 6.730698 3.327913 4.891050 4.257223 2.134192 34 H 4.164128 4.768044 5.749232 0.974567 3.211334 35 H 2.834641 2.249576 6.202395 3.358529 4.122316 36 H 2.452739 7.156626 10.634053 6.077808 6.865258 37 H 4.417634 8.637840 11.406651 6.613482 7.306668 38 H 6.770948 10.732667 12.756599 8.026896 8.819903 39 H 7.120632 9.728824 9.891897 5.845369 7.487129 40 H 4.918627 7.345935 8.076877 3.669631 5.634517 41 H 6.582321 4.511638 2.585811 2.263553 3.718125 42 H 8.834632 4.505935 2.589361 5.990215 6.015618 43 H 7.292475 2.556686 4.508712 5.761354 5.358223 44 H 4.094038 2.295703 6.139563 3.359636 2.079054 45 H 3.531396 3.836880 6.740415 2.705415 2.048342 46 H 4.207476 4.672273 5.544078 2.582967 5.136755 47 H 3.481214 4.401042 6.593435 3.918877 5.940890 48 H 4.619408 3.527801 4.881477 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482073 6.443342 0.000000 9 N 9.226620 11.342726 7.628481 0.000000 10 C 1.319579 1.359508 5.770121 10.036203 0.000000 11 C 2.201611 1.320761 5.661936 11.376844 2.088952 12 C 2.435770 3.602661 3.348453 10.005685 3.475211 13 C 3.281137 4.363902 2.969614 10.015956 4.256209 14 C 4.615674 5.856866 2.477354 10.048672 5.712438 15 C 5.708992 6.853443 3.164235 10.350429 6.722954 16 C 4.749003 6.427865 1.301753 8.885607 6.008121 17 C 6.099313 8.074735 2.308079 7.753205 7.416374 18 C 5.304607 7.403416 1.381215 6.859983 6.612606 19 C 8.300360 10.467800 6.487942 1.157946 9.191686 20 C 5.693798 7.918936 2.466475 5.385839 6.928484 21 C 6.611551 8.855782 3.731814 4.830907 7.810693 22 C 7.333175 9.587405 4.877087 3.508290 8.431436 23 C 7.243600 9.466384 5.082412 2.596086 8.249665 24 C 6.415861 8.595090 4.250708 3.508462 7.417022 25 C 5.585016 7.778847 2.869287 4.832008 6.711780 26 C 3.966889 4.255790 4.433910 11.371271 4.564695 27 C 4.309444 4.309956 5.216097 11.583684 4.638585 28 C 5.373040 4.838838 6.564553 12.912242 5.451624 29 C 6.065408 5.296593 7.223298 13.976326 6.130119 30 C 5.827475 5.248696 6.683729 13.808643 6.073690 31 C 4.845504 4.745990 5.348104 12.568461 5.338820 32 H 2.099663 2.152073 6.403168 9.774094 1.080750 33 H 3.229925 2.150880 6.134316 12.304587 3.150092 34 H 3.217498 4.979447 1.976961 8.180749 4.341022 35 H 5.108580 6.100739 3.321219 10.943529 6.142663 36 H 6.975688 8.973550 3.350934 7.706434 8.281750 37 H 6.981996 9.175303 4.069057 5.637125 8.205627 38 H 8.167502 10.404956 5.836395 3.487778 9.238064 39 H 6.667191 8.741577 4.893225 3.488135 7.547731 40 H 5.161591 7.248555 2.520735 5.647753 6.258876 41 H 4.109481 4.393246 4.984460 10.807249 4.448873 42 H 7.001836 6.003192 8.298368 14.986524 6.937799 43 H 6.624278 5.926027 7.431451 14.701298 6.846820 44 H 3.264476 3.970735 4.034939 10.905956 4.128856 45 H 2.522228 4.196797 2.734166 9.136976 3.756747 46 H 5.583955 6.872672 2.968145 9.612558 6.585673 47 H 6.624211 7.853819 3.464343 10.531140 7.700266 48 H 6.029486 6.830850 4.169255 11.308421 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518744 1.506673 2.483358 17 C 7.216375 4.762531 4.810456 3.914174 4.677897 18 C 6.681676 4.355879 4.268418 3.669688 4.344133 19 C 10.416604 8.933509 8.936506 8.922323 9.254542 20 C 7.409500 5.334395 5.286928 4.936466 5.475230 21 C 8.398694 6.367452 6.524057 6.143311 6.765018 22 C 9.285876 7.447338 7.593877 7.342762 7.879339 23 C 9.287195 7.636981 7.628059 7.536794 7.918078 24 C 8.404581 6.804740 6.607458 6.599829 6.859162 25 C 7.419884 5.607582 5.350493 5.236930 5.548539 26 C 3.205173 2.506618 1.523976 2.531176 3.006355 27 C 3.594051 3.568980 2.537009 3.623710 3.675211 28 C 4.222016 4.698987 3.806990 4.768801 4.683465 29 C 4.521131 5.054612 4.348157 5.121300 5.137051 30 C 4.213005 4.367994 3.843130 4.414477 4.679502 31 C 3.557297 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181540 6.619168 7.568810 33 H 1.081515 2.856638 3.538440 4.810241 5.840285 34 H 4.351809 2.646195 1.931005 2.508569 3.070563 35 H 4.876037 2.762128 2.165293 1.092967 2.159861 36 H 8.138712 5.719019 5.868393 4.950106 5.679109 37 H 8.633919 6.514786 6.807194 6.304221 7.042337 38 H 10.124758 8.307052 8.553992 8.274182 8.860387 39 H 8.659669 7.269177 6.956561 7.080029 7.201799 40 H 6.866589 5.127107 4.638571 4.612628 4.771428 41 H 3.908491 3.821085 2.739792 3.875013 3.818864 42 H 5.344766 6.099647 5.431096 6.173065 6.106081 43 H 4.865554 5.044485 4.688204 5.085152 5.396688 44 H 2.735432 1.091195 2.189015 2.810152 4.234037 45 H 3.311899 1.091434 2.178565 2.765692 4.189235 46 H 6.002356 4.198432 2.770034 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861004 6.236260 5.758572 10.318904 6.777137 27 C 4.886595 7.252284 6.584914 10.595249 7.417063 28 C 6.136644 8.537551 7.934976 11.942423 8.798404 29 C 6.574807 8.974373 8.560385 12.966981 9.573349 30 C 5.854583 8.179595 7.946957 12.749738 9.092331 31 C 4.506719 6.814238 6.585725 11.490153 7.752051 32 H 6.804145 8.042620 7.147518 9.022854 7.256878 33 H 5.687867 7.593073 7.199477 11.312879 8.078841 34 H 2.488029 4.243598 3.227802 7.126637 3.828782 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405601 39 H 6.185304 5.879680 4.636446 2.673585 3.405832 40 H 3.776383 4.027543 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336574 9.862507 6.983313 42 H 7.639926 10.041113 9.638479 13.991995 10.646734 43 H 6.488474 8.720478 8.631208 13.624328 9.850671 44 H 3.342561 5.069280 4.941294 9.816919 6.063095 45 H 2.572012 3.923570 3.506237 8.053289 4.429942 46 H 2.756918 4.791075 4.173846 8.553399 5.068243 47 H 2.695009 4.494720 4.395686 9.426634 5.581000 48 H 3.437686 5.711742 5.399020 10.228902 6.520750 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038041 9.086331 9.047948 7.954696 6.739809 27 C 8.738535 9.656449 9.421635 8.214838 7.122584 28 C 10.120451 11.042315 10.789783 9.564610 8.492868 29 C 10.854578 11.875525 11.751696 10.584794 9.432901 30 C 10.305532 11.423898 11.461384 10.390628 9.153048 31 C 8.942642 10.082185 10.175395 9.153634 7.886727 32 H 8.057337 8.513208 8.222634 7.434718 6.917418 33 H 9.090621 10.065547 10.130606 9.236245 8.169387 34 H 5.154212 6.040916 5.872242 4.756061 3.572898 35 H 6.798313 8.069828 8.394563 7.545693 6.169637 36 H 2.924805 4.245394 5.261254 5.280186 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129245 8.760773 7.498910 6.507924 42 H 11.933859 12.945196 12.795224 11.608937 10.477288 43 H 11.013734 12.184160 12.307323 11.285669 10.016061 44 H 7.009819 8.170635 8.489922 7.733003 6.498084 45 H 5.365358 6.456632 6.741984 6.029493 4.847027 46 H 6.425028 7.410671 7.279916 6.124886 4.893522 47 H 6.780316 7.933980 8.075666 7.110569 5.798330 48 H 7.825462 8.926269 8.915587 7.805025 6.523235 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462003 6.242866 7.012815 7.067959 33 H 3.045920 3.541857 3.909870 3.885648 3.429395 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743143 4.022333 4.969868 5.021928 4.066188 36 H 7.287321 8.326282 9.605117 10.008580 9.167335 37 H 8.326610 9.165921 10.529935 11.148001 10.475230 38 H 10.060322 10.675458 12.061575 12.863411 12.365177 39 H 8.191134 8.269011 9.570598 10.685185 10.631324 40 H 5.930226 6.197185 7.547914 8.539854 8.353071 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347298 3.693909 4.799849 5.516134 5.289569 47 H 4.007517 4.730843 5.656447 5.989887 5.435208 48 H 2.667807 3.178176 3.938527 4.280687 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374540 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434302 4.969839 4.927918 0.000000 35 H 2.796882 7.125156 4.719165 3.514308 0.000000 36 H 7.806049 8.863878 8.517258 5.284333 5.202042 37 H 9.093732 8.522284 9.255450 5.683275 6.805679 38 H 11.009832 9.281919 10.905762 7.064993 8.938922 39 H 9.467042 7.470007 9.522418 5.036766 8.088369 40 H 7.143068 6.522913 7.582639 2.782107 5.628250 41 H 3.371854 5.124214 4.131605 3.185921 4.516425 42 H 3.388285 7.770966 4.647664 6.937098 6.028658 43 H 2.134573 7.861046 3.941257 6.556686 4.534349 44 H 2.800193 5.165191 2.693355 3.631606 2.579423 45 H 4.099314 4.605137 3.798212 2.526675 3.094748 46 H 4.288234 7.320809 6.178270 2.622835 3.062951 47 H 4.441881 8.546472 6.759165 3.892470 2.514694 48 H 3.111374 7.776524 5.647435 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304482 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298273 4.959765 2.479107 0.000000 41 H 8.256802 8.866052 10.171228 7.448371 5.535014 42 H 11.070794 12.231084 13.937433 11.670299 9.564907 43 H 9.656348 11.097753 13.092240 11.580600 9.260363 44 H 5.955217 7.009399 8.973271 8.261373 6.070364 45 H 4.829203 5.475331 7.278098 6.601154 4.538544 46 H 5.804308 6.860687 8.437849 6.353000 4.008965 47 H 5.388539 6.968591 8.867204 7.527331 5.132953 48 H 6.710728 8.105308 9.917953 8.070470 5.680423 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507337 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479085 6.126367 4.755357 4.377983 47 H 4.895800 6.910307 6.019846 4.914843 4.848755 48 H 3.518340 5.183178 4.621494 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867255597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000034 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000093 -0.000002886 -0.000001200 2 9 -0.000001004 -0.000001310 -0.000000276 3 9 0.000001011 0.000002818 0.000000872 4 8 0.000000419 0.000000861 0.000000242 5 7 -0.000002035 0.000000788 0.000000880 6 7 -0.000001983 0.000001367 0.000001116 7 7 -0.000002909 0.000002134 0.000001693 8 7 0.000000565 -0.000000844 -0.000000600 9 7 0.000001288 0.000001255 0.000000165 10 6 -0.000002581 0.000002224 0.000001620 11 6 -0.000002455 0.000001112 0.000001056 12 6 -0.000001403 -0.000000276 0.000000288 13 6 -0.000000093 -0.000000021 -0.000000024 14 6 0.000000499 -0.000001091 -0.000000561 15 6 0.000001798 -0.000000865 -0.000000846 16 6 0.000000428 -0.000001556 -0.000000739 17 6 0.000000142 -0.000002567 -0.000001088 18 6 0.000000443 -0.000001491 -0.000000693 19 6 0.000001148 0.000000820 0.000000005 20 6 0.000000649 -0.000000891 -0.000000544 21 6 0.000000214 -0.000001395 -0.000000572 22 6 0.000000380 -0.000000839 -0.000000459 23 6 0.000000975 0.000000215 -0.000000163 24 6 0.000001372 0.000000737 -0.000000054 25 6 0.000001214 0.000000184 -0.000000271 26 6 0.000000010 0.000000386 0.000000153 27 6 0.000000438 0.000001452 0.000000487 28 6 0.000000510 0.000001784 0.000000604 29 6 0.000000061 0.000001130 0.000000430 30 6 -0.000000472 0.000000076 0.000000155 31 6 -0.000000429 -0.000000308 0.000000025 32 1 -0.000002780 0.000002902 0.000001940 33 1 -0.000002557 0.000000781 0.000001017 34 1 0.000000509 0.000000542 0.000000084 35 1 0.000000125 -0.000001752 -0.000000731 36 1 0.000000038 -0.000003226 -0.000001324 37 1 -0.000000257 -0.000002210 -0.000000837 38 1 0.000000064 -0.000001232 -0.000000527 39 1 0.000001822 0.000001573 0.000000137 40 1 0.000001516 0.000000576 -0.000000184 41 1 0.000000839 0.000001984 0.000000576 42 1 0.000000096 0.000001445 0.000000557 43 1 -0.000000824 -0.000000482 0.000000021 44 1 -0.000001824 -0.000000897 0.000000139 45 1 -0.000001454 -0.000000551 0.000000170 46 1 0.000002226 -0.000000208 -0.000000693 47 1 0.000002259 -0.000001614 -0.000001277 48 1 0.000001908 -0.000000632 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003226 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000018 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= -3.55D-11 DEPred=-3.15D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-7.32247947D-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= 1.83023882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 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 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.252210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962957 7.948338 6.665656 2 9 0 -2.010529 10.803484 2.889460 3 9 0 2.351592 9.527648 -0.056466 4 8 0 1.107009 8.410741 4.443511 5 7 0 1.133750 11.171705 5.057065 6 7 0 2.183339 10.902719 5.859227 7 7 0 2.699741 12.558026 4.411442 8 7 0 -0.483231 7.355958 6.490842 9 7 0 3.712832 4.223733 12.038450 10 6 0 3.095137 11.758169 5.437187 11 6 0 1.460163 12.154688 4.198901 12 6 0 -0.086821 10.393305 5.138226 13 6 0 -0.044894 9.172980 4.183263 14 6 0 -1.330326 8.308389 4.366557 15 6 0 -1.303925 7.079804 3.447398 16 6 0 -1.463449 7.861279 5.799188 17 6 0 -2.194610 7.256437 8.036321 18 6 0 -0.876038 7.013187 7.769891 19 6 0 2.938072 4.697177 11.319813 20 6 0 0.107406 6.424090 8.696804 21 6 0 -0.143047 6.371279 10.074293 22 6 0 0.779559 5.802810 10.938210 23 6 0 1.975697 5.284869 10.427233 24 6 0 2.242328 5.339645 9.054884 25 6 0 1.310070 5.907206 8.199054 26 6 0 0.061694 9.664239 2.744581 27 6 0 1.175942 9.352368 1.966555 28 6 0 1.266825 9.841258 0.672427 29 6 0 0.287973 10.639847 0.103561 30 6 0 -0.828559 10.956991 0.870738 31 6 0 -0.919291 10.467346 2.162868 32 1 0 4.075999 11.811345 5.887857 33 1 0 0.771396 12.538904 3.458865 34 1 0 0.972245 7.973971 5.304238 35 1 0 -2.195425 8.928849 4.119154 36 1 0 -2.751089 7.052167 8.938961 37 1 0 -1.057138 6.791661 10.479506 38 1 0 0.584303 5.765067 12.003822 39 1 0 3.171246 4.936912 8.667226 40 1 0 1.505680 5.947080 7.133791 41 1 0 1.965949 8.735303 2.374561 42 1 0 0.401517 11.001118 -0.911385 43 1 0 -1.627581 11.577887 0.483157 44 1 0 -0.935376 11.038206 4.904208 45 1 0 -0.170927 10.053459 6.171986 46 1 0 -0.416190 6.479060 3.655986 47 1 0 -2.191963 6.465897 3.611667 48 1 0 -1.283454 7.386411 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828938 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660083 4.226031 4.800651 0.000000 5 N 5.455334 3.836742 5.507655 2.828442 0.000000 6 N 5.988577 5.139834 6.075735 3.061485 1.348130 7 N 7.641784 5.251809 5.409861 4.442724 2.188846 8 N 2.555487 5.214214 7.457861 2.798749 4.385232 9 N 9.343754 12.639383 13.276726 9.055631 10.181636 10 C 7.261161 5.785341 5.975643 4.018124 2.082180 11 C 6.583484 3.947923 5.079776 3.768513 1.345083 12 C 4.072231 2.987616 5.803451 2.416282 1.449926 13 C 4.022079 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723429 3.830977 5.624216 2.928522 5.027618 16 C 1.734033 4.174013 7.184706 2.957537 4.272600 17 C 1.716917 6.253447 9.556126 5.014119 5.939971 18 C 2.539502 6.282677 8.831306 4.117091 5.356486 19 C 8.188612 11.525905 12.373242 8.026636 9.186789 20 C 3.984472 7.575617 9.554484 4.799634 6.069672 21 C 4.696575 8.646026 10.900374 6.117823 7.060232 22 C 6.071608 9.877940 11.714461 7.006400 7.971094 23 C 6.755281 10.156926 11.315936 6.806661 8.012641 24 C 6.293543 9.271073 10.028360 5.655559 7.157124 25 C 4.977578 7.949321 9.074468 4.518078 6.133362 26 C 5.240960 2.369173 3.620518 2.355908 2.961307 27 C 6.417424 3.620924 2.346378 2.650796 3.586505 28 C 7.575817 4.072120 1.344007 4.036458 4.583978 29 C 7.802171 3.615401 2.349706 4.947211 5.053258 30 C 6.869405 2.344325 3.607781 4.795260 4.628401 31 C 5.549512 1.353413 4.062899 3.679245 3.617661 32 H 8.066889 6.859446 6.597259 4.739741 3.123490 33 H 6.730690 3.327914 4.891036 4.257216 2.134192 34 H 4.164124 4.768044 5.749231 0.974567 3.211336 35 H 2.834639 2.249576 6.202397 3.358529 4.122316 36 H 2.452738 7.156625 10.634052 6.077806 6.865252 37 H 4.417634 8.637851 11.406654 6.613485 7.306684 38 H 6.770948 10.732679 12.756601 8.026900 8.819924 39 H 7.120633 9.728825 9.891890 5.845369 7.487142 40 H 4.918627 7.345933 8.076870 3.669629 5.634521 41 H 6.582320 4.511638 2.585811 2.263553 3.718123 42 H 8.834631 4.505935 2.589361 5.990215 6.015618 43 H 7.292472 2.556686 4.508712 5.761354 5.358224 44 H 4.094029 2.295705 6.139562 3.359635 2.079055 45 H 3.531385 3.836881 6.740415 2.705415 2.048341 46 H 4.207483 4.672272 5.544078 2.582968 5.136755 47 H 3.481223 4.401041 6.593436 3.918878 5.940890 48 H 4.619413 3.527799 4.881479 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482081 6.443347 0.000000 9 N 9.226646 11.342752 7.628482 0.000000 10 C 1.319579 1.359508 5.770127 10.036231 0.000000 11 C 2.201611 1.320761 5.661942 11.376867 2.088952 12 C 2.435769 3.602661 3.348460 10.005702 3.475211 13 C 3.281139 4.363900 2.969617 10.015962 4.256210 14 C 4.615675 5.856865 2.477353 10.048671 5.712438 15 C 5.708994 6.853440 3.164229 10.350418 6.722954 16 C 4.749003 6.427864 1.301753 8.885607 6.008120 17 C 6.099307 8.074730 2.308079 7.753206 7.416368 18 C 5.304610 7.403419 1.381215 6.859984 6.612609 19 C 8.300384 10.467824 6.487942 1.157947 9.191712 20 C 5.693809 7.918945 2.466475 5.385839 6.928494 21 C 6.611566 8.855798 3.731815 4.830907 7.810709 22 C 7.333195 9.587426 4.877088 3.508290 8.431456 23 C 7.243621 9.466403 5.082412 2.596086 8.249686 24 C 6.415879 8.595104 4.250706 3.508462 7.417039 25 C 5.585028 7.778856 2.869286 4.832008 6.711791 26 C 3.966892 4.255787 4.433912 11.371275 4.564696 27 C 4.309447 4.309952 5.216097 11.583685 4.638586 28 C 5.373043 4.838834 6.564553 12.912243 5.451625 29 C 6.065411 5.296591 7.223298 13.976328 6.130121 30 C 5.827478 5.248696 6.683731 13.808649 6.073692 31 C 4.845506 4.745990 5.348106 12.568468 5.338822 32 H 2.099663 2.152073 6.403174 9.774126 1.080750 33 H 3.229925 2.150880 6.134321 12.304608 3.150092 34 H 3.217503 4.979447 1.976962 8.180752 4.341025 35 H 5.108581 6.100739 3.321219 10.943530 6.142664 36 H 6.975679 8.973543 3.350934 7.706435 8.281742 37 H 6.982010 9.175320 4.069059 5.637124 8.205642 38 H 8.167524 10.404980 5.836396 3.487778 9.238087 39 H 6.667209 8.741590 4.893223 3.488135 7.547748 40 H 5.161598 7.248557 2.520731 5.647753 6.258881 41 H 4.109483 4.393239 4.984460 10.807248 4.448873 42 H 7.001840 6.003190 8.298369 14.986526 6.937801 43 H 6.624280 5.926029 7.431453 14.701305 6.846823 44 H 3.264475 3.970737 4.034946 10.905974 4.128856 45 H 2.522227 4.196797 2.734176 9.136995 3.756746 46 H 5.583958 6.872668 2.968139 9.612545 6.585673 47 H 6.624212 7.853818 3.464336 10.531124 7.700266 48 H 6.029489 6.830849 4.169251 11.308411 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550131 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827469 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956879 2.518744 1.506673 2.483358 17 C 7.216372 4.762527 4.810454 3.914174 4.677898 18 C 6.681679 4.355884 4.268419 3.669688 4.344130 19 C 10.416625 8.933525 8.936512 8.922323 9.254532 20 C 7.409510 5.334404 5.286931 4.936465 5.475224 21 C 8.398711 6.367466 6.524063 6.143312 6.765012 22 C 9.285896 7.447353 7.593884 7.342762 7.879332 23 C 9.287213 7.636996 7.628064 7.536794 7.918068 24 C 8.404593 6.804751 6.607461 6.599827 6.859152 25 C 7.419891 5.607589 5.350494 5.236927 5.548530 26 C 3.205168 2.506618 1.523976 2.531176 3.006355 27 C 3.594043 3.568980 2.537009 3.623710 3.675212 28 C 4.222009 4.698987 3.806990 4.768802 4.683466 29 C 4.521126 5.054612 4.348157 5.121301 5.137051 30 C 4.213003 4.367994 3.843130 4.414477 4.679501 31 C 3.557296 3.090509 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181541 6.619169 7.568811 33 H 1.081515 2.856638 3.538435 4.810238 5.840279 34 H 4.351808 2.646197 1.931005 2.508568 3.070560 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138707 5.719014 5.868390 4.950106 5.679112 37 H 8.633937 6.514800 6.807201 6.304224 7.042334 38 H 10.124781 8.307070 8.553999 8.274184 8.860380 39 H 8.659678 7.269186 6.956562 7.080026 7.201787 40 H 6.866590 5.127110 4.638569 4.612623 4.771419 41 H 3.908482 3.821084 2.739792 3.875014 3.818865 42 H 5.344762 6.099648 5.431097 6.173065 6.106081 43 H 4.865554 5.044486 4.688204 5.085152 5.396687 44 H 2.735434 1.091195 2.189015 2.810152 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002351 4.198432 2.770034 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758948 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758572 10.318908 6.777139 27 C 4.886595 7.252282 6.584914 10.595250 7.417063 28 C 6.136644 8.537550 7.934976 11.942423 8.798404 29 C 6.574807 8.974373 8.560386 12.966984 9.573350 30 C 5.854583 8.179595 7.946959 12.749743 9.092333 31 C 4.506720 6.814237 6.585726 11.490158 7.752054 32 H 6.804144 8.042613 7.147520 9.022882 7.256888 33 H 5.687866 7.593072 7.199480 11.312898 8.078850 34 H 2.488028 4.243596 3.227801 7.126639 3.828783 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818147 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673666 3.405601 39 H 6.185302 5.879681 4.636446 2.673585 3.405832 40 H 3.776381 4.027545 2.685849 4.597475 2.150748 41 H 4.924710 7.180030 6.336573 9.862506 6.983312 42 H 7.639926 10.041113 9.638479 13.991997 10.646735 43 H 6.488474 8.720478 8.631210 13.624334 9.850674 44 H 3.342561 5.069277 4.941299 9.816936 6.063104 45 H 2.572012 3.923566 3.506242 8.053307 4.429954 46 H 2.756918 4.791078 4.173843 8.553386 5.068236 47 H 2.695009 4.494722 4.395681 9.426619 5.580991 48 H 3.437686 5.711744 5.399018 10.228893 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038046 9.086337 9.047952 7.954697 6.739808 27 C 8.738537 9.656452 9.421636 8.214836 7.122582 28 C 10.120454 11.042318 10.789784 9.564608 8.492865 29 C 10.854582 11.875530 11.751698 10.584793 9.432899 30 C 10.305538 11.423905 11.461388 10.390629 9.153047 31 C 8.942649 10.082193 10.175400 9.153636 7.886727 32 H 8.057351 8.513229 8.222657 7.434737 6.917431 33 H 9.090637 10.065566 10.130622 9.236254 8.169392 34 H 5.154214 6.040919 5.872245 4.756062 3.572898 35 H 6.798316 8.069831 8.394565 7.545692 6.169636 36 H 2.924803 4.245393 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129245 8.760772 7.498907 6.507921 42 H 11.933863 12.945200 12.795226 11.608935 10.477285 43 H 11.013741 12.184168 12.307329 11.285671 10.016061 44 H 7.009834 8.170652 8.489937 7.733015 6.498092 45 H 5.365373 6.456650 6.742001 6.029507 4.847037 46 H 6.425021 7.410662 7.279904 6.124874 4.893512 47 H 6.780306 7.933969 8.075653 7.110555 5.798318 48 H 7.825457 8.926263 8.915579 7.805015 6.523227 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532169 5.462005 6.242869 7.012819 7.067963 33 H 3.045911 3.541844 3.909857 3.885638 3.429389 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287319 8.326280 9.605116 10.008579 9.167334 37 H 8.326617 9.165925 10.529940 11.148008 10.475239 38 H 10.060329 10.675462 12.061579 12.863418 12.365186 39 H 8.191133 8.269007 9.570593 10.685181 10.631322 40 H 5.930222 6.197180 7.547907 8.539849 8.353066 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693908 4.799848 5.516133 5.289567 47 H 4.007518 4.730844 5.656448 5.989887 5.435208 48 H 2.667808 3.178178 3.938529 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374543 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434302 4.969843 4.927916 0.000000 35 H 2.796882 7.125157 4.719163 3.514307 0.000000 36 H 7.806048 8.863868 8.517255 5.284331 5.202042 37 H 9.093741 8.522298 9.255470 5.683278 6.805684 38 H 11.009841 9.281942 10.905785 7.064997 8.938926 39 H 9.467041 7.470027 9.522425 5.036767 8.088367 40 H 7.143064 6.522921 7.582637 2.782104 5.628247 41 H 3.371854 5.124216 4.131592 3.185920 4.516426 42 H 3.388285 7.770970 4.647654 6.937097 6.028659 43 H 2.134573 7.861050 3.941254 6.556686 4.534349 44 H 2.800194 5.165190 2.693358 3.631608 2.579423 45 H 4.099315 4.605135 3.798214 2.526678 3.094748 46 H 4.288233 7.320811 6.178262 2.622832 3.062951 47 H 4.441881 8.546473 6.759161 3.892467 2.514694 48 H 3.111373 7.776527 5.647428 3.724586 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304476 0.000000 38 H 4.709017 2.464096 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753939 4.298274 4.959765 2.479107 0.000000 41 H 8.256801 8.866055 10.171230 7.448366 5.535008 42 H 11.070793 12.231091 13.937439 11.670295 9.564901 43 H 9.656347 11.097763 13.092251 11.580599 9.260359 44 H 5.955212 7.009416 8.973290 8.261382 6.070367 45 H 4.829197 5.475347 7.278118 6.601166 4.538549 46 H 5.804311 6.860681 8.437840 6.352987 4.008954 47 H 5.388544 6.968584 8.867192 7.527316 5.132942 48 H 6.710730 8.105305 9.917947 8.070459 5.680415 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552386 7.169372 6.067001 1.778024 0.000000 46 H 3.522395 6.479084 6.126365 4.755357 4.377984 47 H 4.895801 6.910308 6.019845 4.914843 4.848755 48 H 3.518343 5.183178 4.621492 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865556523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3238 2611. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000017 -0.000002930 -0.000001220 2 9 -0.000000956 -0.000001310 -0.000000256 3 9 0.000000970 0.000002817 0.000000888 4 8 0.000000441 0.000000811 0.000000207 5 7 -0.000001911 0.000000625 0.000000791 6 7 -0.000002089 0.000001416 0.000001091 7 7 -0.000002859 0.000002085 0.000001636 8 7 0.000000661 -0.000000900 -0.000000328 9 7 0.000001293 0.000001310 0.000000167 10 6 -0.000002567 0.000002212 0.000001577 11 6 -0.000002566 0.000001278 0.000001329 12 6 -0.000001339 -0.000000264 0.000000232 13 6 -0.000000133 -0.000000033 0.000000088 14 6 0.000000585 -0.000001064 -0.000000631 15 6 0.000001808 -0.000000875 -0.000000840 16 6 0.000000399 -0.000001498 -0.000000717 17 6 0.000000259 -0.000002639 -0.000001143 18 6 0.000000487 -0.000001456 -0.000000777 19 6 0.000001204 0.000000726 0.000000074 20 6 0.000000584 -0.000000878 -0.000000521 21 6 0.000000218 -0.000001386 -0.000000735 22 6 0.000000349 -0.000000794 -0.000000440 23 6 0.000000969 0.000000249 -0.000000202 24 6 0.000001357 0.000000748 -0.000000137 25 6 0.000001140 0.000000193 -0.000000217 26 6 -0.000000070 0.000000355 0.000000170 27 6 0.000000555 0.000001393 0.000000397 28 6 0.000000507 0.000001799 0.000000574 29 6 0.000000052 0.000001141 0.000000469 30 6 -0.000000404 0.000000064 0.000000147 31 6 -0.000000582 -0.000000227 -0.000000025 32 1 -0.000002752 0.000002890 0.000001930 33 1 -0.000002569 0.000000808 0.000001015 34 1 0.000000455 0.000000550 0.000000093 35 1 0.000000101 -0.000001699 -0.000000750 36 1 0.000000044 -0.000003231 -0.000001340 37 1 -0.000000243 -0.000002202 -0.000000825 38 1 0.000000083 -0.000001218 -0.000000495 39 1 0.000001828 0.000001559 0.000000151 40 1 0.000001512 0.000000553 -0.000000173 41 1 0.000000835 0.000001965 0.000000585 42 1 0.000000102 0.000001444 0.000000575 43 1 -0.000000805 -0.000000482 0.000000040 44 1 -0.000001861 -0.000000881 0.000000111 45 1 -0.000001464 -0.000000579 0.000000187 46 1 0.000002235 -0.000000208 -0.000000685 47 1 0.000002239 -0.000001622 -0.000001271 48 1 0.000001913 -0.000000617 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003231 RMS 0.000001227 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 0.000000043 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= -7.73D-12 DEPred=-2.25D-12 R= 3.43D+00 Trust test= 3.43D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.67607405D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000030 0.000004 NO Predicted change in Energy=-1.817996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962975 7.948280 6.665631 2 9 0 -2.010521 10.803501 2.889479 3 9 0 2.351579 9.527656 -0.056474 4 8 0 1.107004 8.410717 4.443496 5 7 0 1.133763 11.171679 5.057075 6 7 0 2.183361 10.902672 5.859219 7 7 0 2.699752 12.558009 4.411465 8 7 0 -0.483234 7.355955 6.490835 9 7 0 3.712850 4.223813 12.038473 10 6 0 3.095158 11.758128 5.437187 11 6 0 1.460169 12.154682 4.198931 12 6 0 -0.086811 10.393284 5.138234 13 6 0 -0.044895 9.172968 4.183260 14 6 0 -1.330331 8.308384 4.366548 15 6 0 -1.303942 7.079807 3.447378 16 6 0 -1.463457 7.861261 5.799176 17 6 0 -2.194626 7.256387 8.036297 18 6 0 -0.876046 7.013168 7.769878 19 6 0 2.938085 4.697237 11.319829 20 6 0 0.107402 6.424090 8.696798 21 6 0 -0.143045 6.371305 10.074289 22 6 0 0.779566 5.802855 10.938213 23 6 0 1.975704 5.284908 10.427242 24 6 0 2.242329 5.339658 9.054890 25 6 0 1.310066 5.907200 8.199053 26 6 0 0.061693 9.664239 2.744582 27 6 0 1.175935 9.352366 1.966549 28 6 0 1.266817 9.841269 0.672425 29 6 0 0.287971 10.639872 0.103571 30 6 0 -0.828556 10.957017 0.870754 31 6 0 -0.919287 10.467361 2.162880 32 1 0 4.076026 11.811289 5.887846 33 1 0 0.771394 12.538917 3.458913 34 1 0 0.972243 7.973951 5.304226 35 1 0 -2.195428 8.928852 4.119153 36 1 0 -2.751108 7.052097 8.938931 37 1 0 -1.057135 6.791694 10.479497 38 1 0 0.584315 5.765133 12.003827 39 1 0 3.171247 4.936920 8.667237 40 1 0 1.505671 5.947055 7.133789 41 1 0 1.965938 8.735291 2.374546 42 1 0 0.401514 11.001152 -0.911372 43 1 0 -1.627574 11.577924 0.483183 44 1 0 -0.935363 11.038192 4.904225 45 1 0 -0.170915 10.053429 6.171991 46 1 0 -0.416211 6.479055 3.655960 47 1 0 -2.191985 6.465906 3.611642 48 1 0 -1.283469 7.386423 2.399202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828952 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660092 4.226031 4.800651 0.000000 5 N 5.455365 3.836737 5.507656 2.828445 0.000000 6 N 5.988614 5.139828 6.075722 3.061479 1.348130 7 N 7.641815 5.251801 5.409875 4.442736 2.188846 8 N 2.555487 5.214206 7.457862 2.798745 4.385213 9 N 9.343753 12.639358 13.276730 9.055621 10.181574 10 C 7.261197 5.785333 5.975636 4.018125 2.082180 11 C 6.583512 3.947916 5.079798 3.768528 1.345083 12 C 4.072260 2.987614 5.803452 2.416283 1.449926 13 C 4.022091 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978255 5.882705 2.440696 3.840188 15 C 3.723410 3.830980 5.624214 2.928520 5.027618 16 C 1.734033 4.174014 7.184707 2.957539 4.272602 17 C 1.716917 6.253451 9.556129 5.014126 5.939987 18 C 2.539502 6.282671 8.831308 4.117092 5.356477 19 C 8.188611 11.525882 12.373246 8.026628 9.186732 20 C 3.984471 7.575605 9.554487 4.799632 6.069645 21 C 4.696574 8.646001 10.900370 6.117815 7.060189 22 C 6.071608 9.877913 11.714458 7.006390 7.971041 23 C 6.755281 10.156905 11.315940 6.806654 8.012591 24 C 6.293541 9.271063 10.028371 5.655557 7.157088 25 C 4.977577 7.949317 9.074480 4.518079 6.133338 26 C 5.240969 2.369173 3.620518 2.355908 2.961306 27 C 6.417429 3.620924 2.346378 2.650796 3.586506 28 C 7.575820 4.072120 1.344007 4.036458 4.583978 29 C 7.802176 3.615401 2.349706 4.947211 5.053256 30 C 6.869413 2.344325 3.607781 4.795260 4.628397 31 C 5.549522 1.353413 4.062899 3.679246 3.617658 32 H 8.066927 6.859438 6.597244 4.739739 3.123490 33 H 6.730713 3.327908 4.891075 4.257237 2.134192 34 H 4.164135 4.768043 5.749233 0.974567 3.211329 35 H 2.834643 2.249577 6.202394 3.358529 4.122315 36 H 2.452739 7.156632 10.634055 6.077813 6.865274 37 H 4.417634 8.637818 11.406643 6.613474 7.306638 38 H 6.770948 10.732645 12.756593 8.026888 8.819863 39 H 7.120631 9.728822 9.891908 5.845370 7.487110 40 H 4.918625 7.345941 8.076890 3.669638 5.634514 41 H 6.582323 4.511638 2.585811 2.263553 3.718127 42 H 8.834635 4.505935 2.589361 5.990215 6.015616 43 H 7.292481 2.556686 4.508712 5.761354 5.358219 44 H 4.094059 2.295702 6.139563 3.359636 2.079054 45 H 3.531420 3.836880 6.740415 2.705416 2.048342 46 H 4.207463 4.672275 5.544078 2.582967 5.136757 47 H 3.481193 4.401043 6.593433 3.918877 5.940890 48 H 4.619397 3.527803 4.881475 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482061 6.443333 0.000000 9 N 9.226575 11.342682 7.628481 0.000000 10 C 1.319579 1.359508 5.770111 10.036156 0.000000 11 C 2.201611 1.320761 5.661927 11.376804 2.088952 12 C 2.435770 3.602660 3.348440 10.005653 3.475211 13 C 3.281134 4.363905 2.969609 10.015945 4.256209 14 C 4.615672 5.856868 2.477355 10.048673 5.712438 15 C 5.708989 6.853447 3.164245 10.350450 6.722953 16 C 4.749007 6.427869 1.301753 8.885607 6.008125 17 C 6.099330 8.074747 2.308079 7.753204 7.416391 18 C 5.304605 7.403414 1.381215 6.859983 6.612605 19 C 8.300319 10.467761 6.487942 1.157946 9.191644 20 C 5.693782 7.918921 2.466475 5.385839 6.928470 21 C 6.611526 8.855754 3.731811 4.830907 7.810668 22 C 7.333141 9.587370 4.877085 3.508290 8.431401 23 C 7.243564 9.466351 5.082412 2.596087 8.249630 24 C 6.415834 8.595070 4.250710 3.508462 7.416997 25 C 5.584998 7.778837 2.869291 4.832008 6.711766 26 C 3.966883 4.255792 4.433907 11.371262 4.564691 27 C 4.309435 4.309963 5.216096 11.583680 4.638580 28 C 5.373031 4.838843 6.564553 12.912240 5.451617 29 C 6.065398 5.296593 7.223296 13.976320 6.130111 30 C 5.827467 5.248692 6.683726 13.808633 6.073682 31 C 4.845497 4.745987 5.348101 12.568450 5.338814 32 H 2.099663 2.152073 6.403159 9.774043 1.080750 33 H 3.229925 2.150880 6.134308 12.304551 3.150092 34 H 3.217488 4.979448 1.976960 8.180742 4.341018 35 H 5.108579 6.100739 3.321218 10.943526 6.142662 36 H 6.975711 8.973567 3.350934 7.706432 8.281773 37 H 6.981971 9.175271 4.069051 5.637125 8.205601 38 H 8.167464 10.404912 5.836391 3.487778 9.238023 39 H 6.667164 8.741561 4.893229 3.488135 7.547707 40 H 5.161583 7.248558 2.520741 5.647754 6.258873 41 H 4.109472 4.393256 4.984460 10.807249 4.448871 42 H 7.001827 6.003191 8.298367 14.986519 6.937790 43 H 6.624270 5.926021 7.431448 14.701286 6.846811 44 H 3.264478 3.970732 4.034925 10.905922 4.128856 45 H 2.522232 4.196797 2.734149 9.136940 3.756749 46 H 5.583952 6.872678 2.968158 9.612585 6.585673 47 H 6.624209 7.853823 3.464357 10.531170 7.700266 48 H 6.029480 6.830853 4.169264 11.308442 6.893005 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340072 1.550130 0.000000 14 C 4.754892 2.547283 1.559951 0.000000 15 C 5.827478 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956880 2.518745 1.506673 2.483358 17 C 7.216384 4.762539 4.810460 3.914174 4.677893 18 C 6.681671 4.355873 4.268416 3.669688 4.344138 19 C 10.416569 8.933480 8.936496 8.922325 9.254562 20 C 7.409485 5.334379 5.286922 4.936467 5.475241 21 C 8.398666 6.367427 6.524046 6.143308 6.765028 22 C 9.285841 7.447308 7.593865 7.342760 7.879354 23 C 9.287164 7.636954 7.628049 7.536795 7.918095 24 C 8.404562 6.804721 6.607454 6.599833 6.859180 25 C 7.419874 5.607569 5.350491 5.236934 5.548555 26 C 3.205179 2.506618 1.523976 2.531176 3.006355 27 C 3.594063 3.568981 2.537009 3.623709 3.675210 28 C 4.222026 4.698987 3.806990 4.768801 4.683464 29 C 4.521136 5.054612 4.348157 5.121300 5.137052 30 C 4.213006 4.367993 3.843130 4.414478 4.679503 31 C 3.557298 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181538 6.619168 7.568808 33 H 1.081515 2.856637 3.538449 4.810245 5.840294 34 H 4.351811 2.646190 1.931004 2.508572 3.070569 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138725 5.719031 5.868398 4.950106 5.679103 37 H 8.633885 6.514758 6.807179 6.304215 7.042344 38 H 10.124715 8.307019 8.553977 8.274178 8.860401 39 H 8.659655 7.269161 6.956559 7.080035 7.201819 40 H 6.866593 5.127104 4.638577 4.612636 4.771444 41 H 3.908506 3.821085 2.739792 3.875012 3.818863 42 H 5.344771 6.099647 5.431097 6.173065 6.106081 43 H 4.865551 5.044485 4.688204 5.085152 5.396689 44 H 2.735427 1.091195 2.189014 2.810151 4.234037 45 H 3.311898 1.091434 2.178565 2.765692 4.189236 46 H 6.002363 4.198432 2.770034 2.164948 1.092005 47 H 6.785669 4.710259 3.502132 2.169575 1.092006 48 H 5.788166 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535411 1.474233 4.227893 0.000000 21 C 4.715936 3.024196 2.501917 3.721187 1.401068 22 C 5.973097 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195670 4.263911 1.438140 2.789753 24 C 5.539947 4.939428 3.765124 2.454940 2.421185 25 C 4.155742 3.758944 2.487256 3.722056 1.400473 26 C 3.861005 6.236263 5.758571 10.318896 6.777133 27 C 4.886595 7.252286 6.584914 10.595246 7.417062 28 C 6.136644 8.537553 7.934976 11.942420 8.798404 29 C 6.574808 8.974375 8.560385 12.966976 9.573347 30 C 5.854583 8.179598 7.946956 12.749729 9.092327 31 C 4.506720 6.814241 6.585723 11.490142 7.752046 32 H 6.804149 8.042639 7.147519 9.022809 7.256865 33 H 5.687869 7.593079 7.199471 11.312846 8.078826 34 H 2.488033 4.243603 3.227803 7.126631 3.828781 35 H 2.120851 4.259244 4.328788 9.803533 5.703656 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818140 2.734784 2.724679 4.588539 2.160855 38 H 6.861838 5.068298 4.649363 2.673665 3.405600 39 H 6.185307 5.879676 4.636446 2.673585 3.405832 40 H 3.776387 4.027539 2.685849 4.597476 2.150748 41 H 4.924710 7.180033 6.336575 9.862507 6.983314 42 H 7.639927 10.041115 9.638479 13.991991 10.646733 43 H 6.488475 8.720480 8.631206 13.624317 9.850666 44 H 3.342561 5.069287 4.941286 9.816887 6.063077 45 H 2.572014 3.923581 3.506229 8.053254 4.429922 46 H 2.756917 4.791071 4.173853 8.553424 5.068258 47 H 2.695009 4.494713 4.395693 9.426662 5.581016 48 H 3.437686 5.711739 5.399025 10.228921 6.520761 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038032 9.086321 9.047942 7.954695 6.739810 27 C 8.738529 9.656443 9.421633 8.214841 7.122588 28 C 10.120445 11.042309 10.789782 9.564614 8.492873 29 C 10.854569 11.875516 11.751692 10.584796 9.432905 30 C 10.305520 11.423886 11.461376 10.390628 9.153050 31 C 8.942630 10.082172 10.175385 9.153631 7.886728 32 H 8.057313 8.513174 8.222598 7.434690 6.917403 33 H 9.090591 10.065512 10.130578 9.236230 8.169380 34 H 5.154206 6.040910 5.872238 4.756060 3.572899 35 H 6.798307 8.069822 8.394561 7.545695 6.169640 36 H 2.924809 4.245396 5.261252 5.280181 4.283847 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326001 9.129242 8.760773 7.498914 6.507930 42 H 11.933850 12.945187 12.795221 11.608940 10.477292 43 H 11.013720 12.184145 12.307314 11.285668 10.016062 44 H 7.009791 8.170602 8.489894 7.732984 6.498070 45 H 5.365328 6.456598 6.741952 6.029469 4.847009 46 H 6.425043 7.410691 7.279938 6.124909 4.893542 47 H 6.780333 7.934002 8.075691 7.110593 5.798350 48 H 7.825471 8.926282 8.915604 7.805043 6.523251 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532160 5.461995 6.242855 7.012804 7.067949 33 H 3.045934 3.541879 3.909893 3.885665 3.429403 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743143 4.022332 4.969867 5.021928 4.066188 36 H 7.287325 8.326285 9.605120 10.008583 9.167338 37 H 8.326596 9.165911 10.529924 11.147987 10.475213 38 H 10.060308 10.675449 12.061565 12.863398 12.365160 39 H 8.191137 8.269017 9.570606 10.685192 10.631328 40 H 5.930234 6.197196 7.547925 8.539865 8.353080 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991181 4.918369 4.970059 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347298 3.693908 4.799849 5.516135 5.289570 47 H 4.007517 4.730842 5.656446 5.989886 5.435208 48 H 2.667807 3.178174 3.938526 4.280686 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374532 0.000000 33 H 2.971439 4.165303 0.000000 34 H 4.434302 4.969833 4.927924 0.000000 35 H 2.796882 7.125155 4.719164 3.514309 0.000000 36 H 7.806053 8.863904 8.517266 5.284339 5.202043 37 H 9.093714 8.522261 9.255414 5.683268 6.805669 38 H 11.009814 9.281878 10.905719 7.064985 8.938914 39 H 9.467043 7.469979 9.522409 5.036766 8.088373 40 H 7.143076 6.522909 7.582646 2.782113 5.628257 41 H 3.371854 5.124208 4.131629 3.185922 4.516424 42 H 3.388285 7.770953 4.647679 6.937098 6.028657 43 H 2.134573 7.861036 3.941259 6.556686 4.534349 44 H 2.800193 5.165191 2.693348 3.631602 2.579421 45 H 4.099314 4.605140 3.798209 2.526669 3.094749 46 H 4.288235 7.320808 6.178282 2.622842 3.062951 47 H 4.441882 8.546471 6.759172 3.892477 2.514694 48 H 3.111375 7.776519 5.647445 3.724593 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304494 0.000000 38 H 4.709024 2.464096 0.000000 39 H 6.294607 4.960210 4.302439 0.000000 40 H 4.753928 4.298273 4.959765 2.479108 0.000000 41 H 8.256805 8.866046 10.171223 7.448379 5.535025 42 H 11.070796 12.231070 13.937420 11.670307 9.564919 43 H 9.656352 11.097734 13.092221 11.580603 9.260372 44 H 5.955228 7.009367 8.973234 8.261357 6.070361 45 H 4.829218 5.475299 7.278060 6.601133 4.538536 46 H 5.804301 6.860698 8.437869 6.353025 4.008984 47 H 5.388530 6.968604 8.867226 7.527356 5.132971 48 H 6.710722 8.105312 9.917965 8.070491 5.680440 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967393 4.507336 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522394 6.479086 6.126368 4.755357 4.377984 47 H 4.895798 6.910307 6.019846 4.914842 4.848756 48 H 3.518338 5.183178 4.621495 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722457 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869676155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000061 -0.000011 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 394. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2041 998. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000320 -0.000002838 -0.000001168 2 9 -0.000000998 -0.000001348 -0.000000320 3 9 0.000001074 0.000002819 0.000000851 4 8 0.000000399 0.000000904 0.000000271 5 7 -0.000002093 0.000000914 0.000000916 6 7 -0.000001993 0.000001401 0.000001259 7 7 -0.000002943 0.000002154 0.000001646 8 7 0.000000507 -0.000000862 -0.000001041 9 7 0.000001308 0.000001147 0.000000174 10 6 -0.000002621 0.000002230 0.000001641 11 6 -0.000002294 0.000000994 0.000000840 12 6 -0.000001469 -0.000000245 0.000000344 13 6 -0.000000071 -0.000000046 -0.000000173 14 6 0.000000361 -0.000001180 -0.000000468 15 6 0.000001820 -0.000000842 -0.000000877 16 6 0.000000391 -0.000001448 -0.000000809 17 6 -0.000000042 -0.000002440 -0.000001046 18 6 0.000000346 -0.000001525 -0.000000485 19 6 0.000000900 0.000001060 -0.000000215 20 6 0.000000710 -0.000000901 -0.000000587 21 6 0.000000219 -0.000001399 -0.000000313 22 6 0.000000552 -0.000000999 -0.000000502 23 6 0.000001007 0.000000163 -0.000000130 24 6 0.000001420 0.000000720 0.000000222 25 6 0.000001387 0.000000134 -0.000000321 26 6 0.000000022 0.000000447 0.000000093 27 6 0.000000291 0.000001539 0.000000615 28 6 0.000000564 0.000001748 0.000000639 29 6 0.000000032 0.000001127 0.000000380 30 6 -0.000000583 0.000000072 0.000000228 31 6 -0.000000265 -0.000000413 0.000000122 32 1 -0.000002807 0.000002924 0.000001968 33 1 -0.000002539 0.000000734 0.000001030 34 1 0.000000561 0.000000517 0.000000103 35 1 0.000000168 -0.000001822 -0.000000711 36 1 0.000000030 -0.000003223 -0.000001291 37 1 -0.000000294 -0.000002229 -0.000000852 38 1 0.000000026 -0.000001256 -0.000000590 39 1 0.000001783 0.000001611 0.000000118 40 1 0.000001525 0.000000626 -0.000000220 41 1 0.000000854 0.000002009 0.000000561 42 1 0.000000094 0.000001446 0.000000517 43 1 -0.000000841 -0.000000494 -0.000000014 44 1 -0.000001775 -0.000000922 0.000000188 45 1 -0.000001444 -0.000000530 0.000000136 46 1 0.000002216 -0.000000221 -0.000000705 47 1 0.000002284 -0.000001608 -0.000001285 48 1 0.000001901 -0.000000650 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003223 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000116 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 3.18D-11 DEPred=-1.82D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.33213840D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26989 0.73011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 0.00000 -0.00000 2.53981 R5 2.65614 0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 -0.00000 0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 0.00000 1.86841 A3 1.91400 0.00000 -0.00000 0.00000 0.00000 1.91400 A4 2.11178 0.00000 -0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 0.00000 1.93283 A19 1.91820 0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 -0.00000 0.00000 -0.00000 1.90416 A21 1.91243 0.00000 -0.00000 0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 -0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 0.00000 1.92540 A27 1.93817 0.00000 -0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 -0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 -0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 -0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 -0.00000 0.00000 2.13724 A41 2.15781 -0.00000 -0.00000 0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 -0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 -0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 -0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09123 -0.00000 -0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 -0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 -0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 -0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 -0.00000 0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 -0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 -0.00000 0.00000 -0.00000 2.06788 A73 2.07380 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0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 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 0.000022 0.000004 NO Predicted change in Energy=-6.195755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962962 7.948322 6.665649 2 9 0 -2.010527 10.803489 2.889465 3 9 0 2.351587 9.527649 -0.056469 4 8 0 1.107007 8.410734 4.443506 5 7 0 1.133754 11.171697 5.057068 6 7 0 2.183345 10.902706 5.859226 7 7 0 2.699746 12.558020 4.411450 8 7 0 -0.483232 7.355958 6.490840 9 7 0 3.712837 4.223756 12.038456 10 6 0 3.095143 11.758156 5.437189 11 6 0 1.460166 12.154686 4.198910 12 6 0 -0.086818 10.393299 5.138228 13 6 0 -0.044894 9.172977 4.183262 14 6 0 -1.330327 8.308388 4.366554 15 6 0 -1.303930 7.079805 3.447393 16 6 0 -1.463452 7.861274 5.799185 17 6 0 -2.194614 7.256423 8.036314 18 6 0 -0.876040 7.013182 7.769887 19 6 0 2.938076 4.697194 11.319817 20 6 0 0.107405 6.424091 8.696802 21 6 0 -0.143047 6.371285 10.074292 22 6 0 0.779560 5.802821 10.938210 23 6 0 1.975699 5.284880 10.427236 24 6 0 2.242329 5.339650 9.054886 25 6 0 1.310070 5.907206 8.199054 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175940 9.352367 1.966553 28 6 0 1.266822 9.841261 0.672426 29 6 0 0.287972 10.639854 0.103563 30 6 0 -0.828558 10.956998 0.870742 31 6 0 -0.919290 10.467350 2.162871 32 1 0 4.076007 11.811327 5.887856 33 1 0 0.771397 12.538907 3.458879 34 1 0 0.972244 7.973965 5.304235 35 1 0 -2.195426 8.928850 4.119154 36 1 0 -2.751095 7.052147 8.938953 37 1 0 -1.057138 6.791668 10.479503 38 1 0 0.584306 5.765083 12.003823 39 1 0 3.171247 4.936917 8.667229 40 1 0 1.505679 5.947076 7.133791 41 1 0 1.965946 8.735299 2.374556 42 1 0 0.401515 11.001127 -0.911382 43 1 0 -1.627579 11.577897 0.483164 44 1 0 -0.935372 11.038203 4.904212 45 1 0 -0.170924 10.053451 6.171987 46 1 0 -0.416196 6.479058 3.655979 47 1 0 -2.191969 6.465900 3.611660 48 1 0 -1.283458 7.386414 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828942 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660085 4.226031 4.800651 0.000000 5 N 5.455343 3.836741 5.507656 2.828443 0.000000 6 N 5.988587 5.139833 6.075733 3.061484 1.348130 7 N 7.641793 5.251808 5.409867 4.442727 2.188846 8 N 2.555487 5.214211 7.457861 2.798748 4.385226 9 N 9.343754 12.639376 13.276727 9.055628 10.181617 10 C 7.261170 5.785339 5.975643 4.018124 2.082180 11 C 6.583492 3.947922 5.079783 3.768517 1.345083 12 C 4.072240 2.987615 5.803451 2.416283 1.449926 13 C 4.022082 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723424 3.830978 5.624215 2.928521 5.027618 16 C 1.734033 4.174013 7.184706 2.957538 4.272600 17 C 1.716917 6.253449 9.556127 5.014121 5.939976 18 C 2.539502 6.282675 8.831306 4.117091 5.356483 19 C 8.188612 11.525899 12.373243 8.026633 9.186773 20 C 3.984472 7.575614 9.554485 4.799634 6.069664 21 C 4.696575 8.646019 10.900374 6.117821 7.060220 22 C 6.071608 9.877933 11.714460 7.006398 7.971080 23 C 6.755281 10.156920 11.315937 6.806659 8.012626 24 C 6.293542 9.271070 10.028363 5.655558 7.157112 25 C 4.977578 7.949320 9.074471 4.518078 6.133353 26 C 5.240963 2.369173 3.620518 2.355908 2.961308 27 C 6.417426 3.620924 2.346378 2.650796 3.586506 28 C 7.575818 4.072120 1.344007 4.036458 4.583978 29 C 7.802172 3.615401 2.349706 4.947211 5.053258 30 C 6.869408 2.344325 3.607781 4.795260 4.628401 31 C 5.549515 1.353413 4.062899 3.679246 3.617661 32 H 8.066899 6.859444 6.597257 4.739740 3.123490 33 H 6.730698 3.327913 4.891047 4.257221 2.134192 34 H 4.164127 4.768044 5.749232 0.974567 3.211334 35 H 2.834640 2.249576 6.202396 3.358529 4.122316 36 H 2.452738 7.156627 10.634053 6.077808 6.865258 37 H 4.417634 8.637843 11.406652 6.613483 7.306672 38 H 6.770948 10.732670 12.756599 8.026897 8.819908 39 H 7.120632 9.728824 9.891894 5.845368 7.487130 40 H 4.918627 7.345934 8.076875 3.669630 5.634516 41 H 6.582321 4.511638 2.585811 2.263553 3.718125 42 H 8.834632 4.505935 2.589361 5.990215 6.015618 43 H 7.292475 2.556686 4.508712 5.761354 5.358224 44 H 4.094038 2.295703 6.139562 3.359636 2.079054 45 H 3.531395 3.836880 6.740415 2.705416 2.048342 46 H 4.207477 4.672273 5.544078 2.582967 5.136755 47 H 3.481215 4.401042 6.593435 3.918877 5.940890 48 H 4.619409 3.527800 4.881478 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443343 0.000000 9 N 9.226625 11.342731 7.628481 0.000000 10 C 1.319579 1.359508 5.770121 10.036208 0.000000 11 C 2.201611 1.320761 5.661937 11.376848 2.088952 12 C 2.435770 3.602661 3.348454 10.005688 3.475211 13 C 3.281138 4.363902 2.969615 10.015957 4.256210 14 C 4.615674 5.856866 2.477354 10.048672 5.712438 15 C 5.708993 6.853442 3.164234 10.350427 6.722954 16 C 4.749003 6.427865 1.301753 8.885607 6.008121 17 C 6.099313 8.074734 2.308079 7.753205 7.416373 18 C 5.304607 7.403417 1.381215 6.859983 6.612606 19 C 8.300364 10.467804 6.487942 1.157946 9.191691 20 C 5.693800 7.918937 2.466475 5.385839 6.928486 21 C 6.611554 8.855786 3.731814 4.830907 7.810697 22 C 7.333179 9.587410 4.877087 3.508290 8.431440 23 C 7.243603 9.466387 5.082412 2.596086 8.249668 24 C 6.415864 8.595091 4.250707 3.508462 7.417024 25 C 5.585017 7.778848 2.869287 4.832008 6.711781 26 C 3.966890 4.255789 4.433910 11.371272 4.564696 27 C 4.309445 4.309956 5.216097 11.583684 4.638586 28 C 5.373041 4.838838 6.564553 12.912242 5.451625 29 C 6.065409 5.296594 7.223298 13.976326 6.130120 30 C 5.827476 5.248696 6.683729 13.808644 6.073691 31 C 4.845505 4.745991 5.348105 12.568463 5.338821 32 H 2.099663 2.152073 6.403168 9.774099 1.080750 33 H 3.229925 2.150880 6.134317 12.304591 3.150092 34 H 3.217499 4.979446 1.976961 8.180749 4.341023 35 H 5.108580 6.100740 3.321219 10.943529 6.142664 36 H 6.975687 8.973549 3.350934 7.706434 8.281749 37 H 6.982000 9.175307 4.069057 5.637125 8.205631 38 H 8.167507 10.404961 5.836395 3.487778 9.238069 39 H 6.667193 8.741578 4.893225 3.488135 7.547732 40 H 5.161590 7.248553 2.520734 5.647753 6.258875 41 H 4.109482 4.393244 4.984460 10.807248 4.448873 42 H 7.001838 6.003192 8.298368 14.986524 6.937800 43 H 6.624279 5.926029 7.431451 14.701300 6.846821 44 H 3.264476 3.970736 4.034940 10.905960 4.128856 45 H 2.522228 4.196797 2.734168 9.136980 3.756747 46 H 5.583956 6.872671 2.968144 9.612556 6.585673 47 H 6.624211 7.853819 3.464342 10.531137 7.700266 48 H 6.029487 6.830850 4.169255 11.308419 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518744 1.506673 2.483358 17 C 7.216375 4.762531 4.810456 3.914174 4.677897 18 C 6.681677 4.355881 4.268418 3.669688 4.344133 19 C 10.416608 8.933513 8.936507 8.922323 9.254540 20 C 7.409502 5.334397 5.286928 4.936466 5.475228 21 C 8.398698 6.367455 6.524059 6.143311 6.765016 22 C 9.285881 7.447342 7.593879 7.342762 7.879338 23 C 9.287198 7.636984 7.628060 7.536794 7.918076 24 C 8.404582 6.804742 6.607458 6.599828 6.859160 25 C 7.419884 5.607583 5.350492 5.236929 5.548537 26 C 3.205172 2.506618 1.523976 2.531176 3.006355 27 C 3.594050 3.568980 2.537009 3.623710 3.675211 28 C 4.222015 4.698987 3.806990 4.768802 4.683465 29 C 4.521130 5.054612 4.348157 5.121301 5.137051 30 C 4.213005 4.367994 3.843130 4.414477 4.679501 31 C 3.557298 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181540 6.619169 7.568810 33 H 1.081515 2.856638 3.538439 4.810240 5.840284 34 H 4.351808 2.646195 1.931005 2.508569 3.070563 35 H 4.876037 2.762128 2.165293 1.092967 2.159861 36 H 8.138712 5.719019 5.868393 4.950106 5.679110 37 H 8.633923 6.514790 6.807196 6.304222 7.042337 38 H 10.124763 8.307057 8.553994 8.274182 8.860386 39 H 8.659669 7.269178 6.956560 7.080028 7.201797 40 H 6.866588 5.127107 4.638570 4.612627 4.771426 41 H 3.908489 3.821085 2.739792 3.875013 3.818864 42 H 5.344766 6.099648 5.431097 6.173065 6.106081 43 H 4.865555 5.044486 4.688204 5.085152 5.396688 44 H 2.735432 1.091195 2.189015 2.810152 4.234037 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002354 4.198432 2.770034 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861004 6.236261 5.758572 10.318904 6.777137 27 C 4.886595 7.252283 6.584914 10.595249 7.417063 28 C 6.136644 8.537551 7.934976 11.942422 8.798404 29 C 6.574807 8.974373 8.560385 12.966982 9.573349 30 C 5.854583 8.179596 7.946958 12.749739 9.092331 31 C 4.506720 6.814238 6.585725 11.490154 7.752052 32 H 6.804144 8.042619 7.147518 9.022859 7.256879 33 H 5.687867 7.593074 7.199478 11.312883 8.078843 34 H 2.488029 4.243597 3.227801 7.126637 3.828782 35 H 2.120851 4.259244 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818145 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673666 3.405600 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776382 4.027544 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336574 9.862506 6.983312 42 H 7.639926 10.041113 9.638479 13.991995 10.646734 43 H 6.488474 8.720478 8.631209 13.624329 9.850672 44 H 3.342561 5.069281 4.941296 9.816923 6.063097 45 H 2.572012 3.923570 3.506239 8.053293 4.429945 46 H 2.756918 4.791076 4.173845 8.553397 5.068242 47 H 2.695009 4.494719 4.395684 9.426631 5.580998 48 H 3.437686 5.711742 5.399020 10.228901 6.520750 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038043 9.086333 9.047949 7.954696 6.739808 27 C 8.738535 9.656450 9.421635 8.214837 7.122583 28 C 10.120452 11.042316 10.789783 9.564609 8.492867 29 C 10.854579 11.875526 11.751697 10.584793 9.432900 30 C 10.305533 11.423900 11.461385 10.390628 9.153048 31 C 8.942644 10.082187 10.175396 9.153634 7.886727 32 H 8.057339 8.513212 8.222638 7.434720 6.917419 33 H 9.090625 10.065551 10.130609 9.236246 8.169387 34 H 5.154212 6.040917 5.872243 4.756061 3.572898 35 H 6.798314 8.069828 8.394564 7.545693 6.169637 36 H 2.924805 4.245394 5.261254 5.280186 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129245 8.760772 7.498908 6.507923 42 H 11.933860 12.945197 12.795224 11.608936 10.477287 43 H 11.013736 12.184162 12.307324 11.285669 10.016061 44 H 7.009823 8.170639 8.489926 7.733006 6.498085 45 H 5.365362 6.456636 6.741988 6.029495 4.847029 46 H 6.425027 7.410669 7.279913 6.124884 4.893520 47 H 6.780314 7.933978 8.075663 7.110566 5.798328 48 H 7.825461 8.926268 8.915586 7.805023 6.523234 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532168 5.462004 6.242867 7.012817 7.067961 33 H 3.045918 3.541854 3.909867 3.885646 3.429394 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287321 8.326282 9.605117 10.008580 9.167335 37 H 8.326612 9.165922 10.529937 11.148003 10.475233 38 H 10.060324 10.675459 12.061576 12.863413 12.365179 39 H 8.191133 8.269009 9.570596 10.685183 10.631323 40 H 5.930224 6.197183 7.547911 8.539852 8.353069 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693908 4.799848 5.516133 5.289568 47 H 4.007517 4.730844 5.656447 5.989887 5.435208 48 H 2.667807 3.178176 3.938528 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434302 4.969839 4.927917 0.000000 35 H 2.796882 7.125156 4.719165 3.514308 0.000000 36 H 7.806049 8.863876 8.517259 5.284333 5.202042 37 H 9.093734 8.522287 9.255456 5.683275 6.805680 38 H 11.009834 9.281923 10.905768 7.064994 8.938923 39 H 9.467041 7.470008 9.522418 5.036766 8.088369 40 H 7.143067 6.522913 7.582637 2.782105 5.628250 41 H 3.371854 5.124215 4.131602 3.185921 4.516425 42 H 3.388285 7.770968 4.647662 6.937098 6.028658 43 H 2.134573 7.861048 3.941257 6.556686 4.534349 44 H 2.800193 5.165190 2.693355 3.631607 2.579423 45 H 4.099314 4.605136 3.798212 2.526676 3.094747 46 H 4.288233 7.320810 6.178268 2.622834 3.062951 47 H 4.441881 8.546472 6.759164 3.892470 2.514694 48 H 3.111373 7.776525 5.647433 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304481 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294614 4.960210 4.302439 0.000000 40 H 4.753936 4.298274 4.959765 2.479107 0.000000 41 H 8.256802 8.866053 10.171229 7.448369 5.535011 42 H 11.070794 12.231086 13.937435 11.670297 9.564905 43 H 9.656348 11.097756 13.092243 11.580599 9.260361 44 H 5.955218 7.009404 8.973276 8.261374 6.070364 45 H 4.829203 5.475335 7.278103 6.601156 4.538544 46 H 5.804308 6.860686 8.437847 6.352998 4.008963 47 H 5.388539 6.968589 8.867201 7.527328 5.132951 48 H 6.710728 8.105307 9.917952 8.070468 5.680422 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507337 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479085 6.126366 4.755357 4.377983 47 H 4.895800 6.910308 6.019846 4.914843 4.848755 48 H 3.518341 5.183178 4.621493 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866685615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000045 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2402 625. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 -0.000002903 -0.000001200 2 9 -0.000000971 -0.000001325 -0.000000273 3 9 0.000000974 0.000002820 0.000000897 4 8 0.000000447 0.000000855 0.000000199 5 7 -0.000001988 0.000000735 0.000000901 6 7 -0.000002043 0.000001344 0.000001038 7 7 -0.000002880 0.000002159 0.000001698 8 7 0.000000629 -0.000000883 -0.000000396 9 7 0.000001319 0.000001267 0.000000192 10 6 -0.000002587 0.000002223 0.000001609 11 6 -0.000002494 0.000001118 0.000001133 12 6 -0.000001338 -0.000000229 0.000000278 13 6 -0.000000109 -0.000000046 0.000000062 14 6 0.000000544 -0.000001071 -0.000000619 15 6 0.000001797 -0.000000876 -0.000000845 16 6 0.000000405 -0.000001539 -0.000000722 17 6 0.000000231 -0.000002618 -0.000001120 18 6 0.000000473 -0.000001462 -0.000000781 19 6 0.000001081 0.000000832 -0.000000047 20 6 0.000000590 -0.000000874 -0.000000541 21 6 0.000000216 -0.000001380 -0.000000674 22 6 0.000000403 -0.000000838 -0.000000445 23 6 0.000001016 0.000000205 -0.000000153 24 6 0.000001365 0.000000739 -0.000000062 25 6 0.000001177 0.000000182 -0.000000233 26 6 -0.000000026 0.000000368 0.000000194 27 6 0.000000541 0.000001411 0.000000412 28 6 0.000000514 0.000001803 0.000000554 29 6 0.000000049 0.000001128 0.000000471 30 6 -0.000000413 0.000000065 0.000000130 31 6 -0.000000573 -0.000000213 -0.000000016 32 1 -0.000002766 0.000002897 0.000001937 33 1 -0.000002575 0.000000803 0.000001010 34 1 0.000000476 0.000000533 0.000000109 35 1 0.000000104 -0.000001721 -0.000000744 36 1 0.000000036 -0.000003230 -0.000001335 37 1 -0.000000248 -0.000002206 -0.000000827 38 1 0.000000071 -0.000001220 -0.000000515 39 1 0.000001815 0.000001569 0.000000143 40 1 0.000001514 0.000000563 -0.000000177 41 1 0.000000836 0.000001969 0.000000590 42 1 0.000000100 0.000001443 0.000000572 43 1 -0.000000810 -0.000000485 0.000000035 44 1 -0.000001851 -0.000000892 0.000000125 45 1 -0.000001466 -0.000000572 0.000000176 46 1 0.000002239 -0.000000211 -0.000000686 47 1 0.000002249 -0.000001617 -0.000001271 48 1 0.000001910 -0.000000620 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003230 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000020 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= -5.14D-11 DEPred=-6.20D-11 R= 8.29D-01 Trust test= 8.29D-01 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.79283668D-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: 0.86551 0.13449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 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2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 0.00000 -0.00000 1.86841 A3 1.91400 0.00000 -0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 0.00000 2.11178 A5 2.25535 -0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 -0.00000 0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.277687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962964 7.948317 6.665648 2 9 0 -2.010527 10.803490 2.889466 3 9 0 2.351588 9.527651 -0.056468 4 8 0 1.107007 8.410733 4.443506 5 7 0 1.133754 11.171696 5.057068 6 7 0 2.183347 10.902703 5.859224 7 7 0 2.699745 12.558021 4.411450 8 7 0 -0.483232 7.355958 6.490840 9 7 0 3.712838 4.223760 12.038458 10 6 0 3.095144 11.758155 5.437187 11 6 0 1.460165 12.154686 4.198910 12 6 0 -0.086818 10.393298 5.138229 13 6 0 -0.044894 9.172976 4.183262 14 6 0 -1.330328 8.308388 4.366554 15 6 0 -1.303931 7.079805 3.447392 16 6 0 -1.463452 7.861273 5.799184 17 6 0 -2.194616 7.256419 8.036313 18 6 0 -0.876041 7.013180 7.769887 19 6 0 2.938077 4.697197 11.319818 20 6 0 0.107404 6.424090 8.696802 21 6 0 -0.143046 6.371288 10.074292 22 6 0 0.779561 5.802825 10.938211 23 6 0 1.975699 5.284882 10.427236 24 6 0 2.242328 5.339649 9.054886 25 6 0 1.310069 5.907204 8.199054 26 6 0 0.061694 9.664239 2.744581 27 6 0 1.175940 9.352367 1.966554 28 6 0 1.266822 9.841262 0.672427 29 6 0 0.287972 10.639855 0.103564 30 6 0 -0.828558 10.956999 0.870743 31 6 0 -0.919290 10.467351 2.162872 32 1 0 4.076008 11.811326 5.887853 33 1 0 0.771395 12.538908 3.458881 34 1 0 0.972244 7.973964 5.304235 35 1 0 -2.195426 8.928851 4.119154 36 1 0 -2.751096 7.052140 8.938951 37 1 0 -1.057137 6.791672 10.479503 38 1 0 0.584308 5.765090 12.003824 39 1 0 3.171246 4.936915 8.667230 40 1 0 1.505677 5.947071 7.133791 41 1 0 1.965946 8.735299 2.374556 42 1 0 0.401516 11.001129 -0.911380 43 1 0 -1.627578 11.577899 0.483165 44 1 0 -0.935371 11.038202 4.904214 45 1 0 -0.170923 10.053450 6.171988 46 1 0 -0.416198 6.479059 3.655977 47 1 0 -2.191971 6.465900 3.611659 48 1 0 -1.283460 7.386415 2.399214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828944 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660086 4.226031 4.800651 0.000000 5 N 5.455346 3.836741 5.507655 2.828443 0.000000 6 N 5.988592 5.139832 6.075729 3.061483 1.348130 7 N 7.641796 5.251807 5.409866 4.442728 2.188846 8 N 2.555487 5.214211 7.457861 2.798747 4.385226 9 N 9.343754 12.639374 13.276727 9.055627 10.181615 10 C 7.261175 5.785338 5.975640 4.018124 2.082180 11 C 6.583495 3.947921 5.079783 3.768518 1.345083 12 C 4.072243 2.987616 5.803451 2.416283 1.449926 13 C 4.022083 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723422 3.830977 5.624215 2.928521 5.027618 16 C 1.734033 4.174014 7.184707 2.957538 4.272601 17 C 1.716917 6.253450 9.556127 5.014122 5.939978 18 C 2.539502 6.282675 8.831306 4.117091 5.356483 19 C 8.188611 11.525898 12.373243 8.026633 9.186770 20 C 3.984471 7.575614 9.554485 4.799633 6.069663 21 C 4.696575 8.646018 10.900373 6.117820 7.060218 22 C 6.071608 9.877931 11.714459 7.006397 7.971077 23 C 6.755281 10.156919 11.315937 6.806658 8.012624 24 C 6.293542 9.271070 10.028363 5.655558 7.157112 25 C 4.977578 7.949320 9.074472 4.518078 6.133354 26 C 5.240964 2.369173 3.620518 2.355908 2.961307 27 C 6.417427 3.620924 2.346378 2.650796 3.586505 28 C 7.575819 4.072120 1.344007 4.036458 4.583977 29 C 7.802173 3.615401 2.349706 4.947211 5.053257 30 C 6.869409 2.344325 3.607781 4.795260 4.628399 31 C 5.549516 1.353413 4.062899 3.679246 3.617660 32 H 8.066903 6.859443 6.597253 4.739740 3.123490 33 H 6.730699 3.327912 4.891049 4.257223 2.134192 34 H 4.164128 4.768044 5.749231 0.974567 3.211334 35 H 2.834641 2.249576 6.202396 3.358529 4.122315 36 H 2.452739 7.156628 10.634053 6.077809 6.865261 37 H 4.417634 8.637840 11.406650 6.613481 7.306669 38 H 6.770948 10.732668 12.756598 8.026896 8.819904 39 H 7.120632 9.728824 9.891896 5.845369 7.487131 40 H 4.918626 7.345936 8.076876 3.669632 5.634519 41 H 6.582321 4.511638 2.585811 2.263553 3.718124 42 H 8.834633 4.505935 2.589361 5.990215 6.015617 43 H 7.292476 2.556686 4.508712 5.761354 5.358223 44 H 4.094041 2.295704 6.139563 3.359636 2.079054 45 H 3.531399 3.836881 6.740415 2.705415 2.048342 46 H 4.207476 4.672272 5.544078 2.582968 5.136755 47 H 3.481212 4.401041 6.593436 3.918878 5.940890 48 H 4.619407 3.527800 4.881479 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443343 0.000000 9 N 9.226622 11.342729 7.628481 0.000000 10 C 1.319579 1.359508 5.770122 10.036206 0.000000 11 C 2.201611 1.320761 5.661937 11.376845 2.088952 12 C 2.435769 3.602660 3.348453 10.005685 3.475211 13 C 3.281137 4.363902 2.969614 10.015956 4.256209 14 C 4.615674 5.856866 2.477354 10.048672 5.712438 15 C 5.708992 6.853443 3.164235 10.350429 6.722954 16 C 4.749005 6.427866 1.301753 8.885607 6.008122 17 C 6.099317 8.074737 2.308079 7.753205 7.416377 18 C 5.304609 7.403418 1.381215 6.859983 6.612608 19 C 8.300362 10.467803 6.487942 1.157947 9.191689 20 C 5.693800 7.918938 2.466475 5.385839 6.928487 21 C 6.611553 8.855784 3.731814 4.830907 7.810695 22 C 7.333177 9.587407 4.877087 3.508290 8.431438 23 C 7.243602 9.466386 5.082412 2.596086 8.249667 24 C 6.415864 8.595093 4.250708 3.508462 7.417025 25 C 5.585019 7.778850 2.869287 4.832008 6.711783 26 C 3.966888 4.255789 4.433910 11.371271 4.564694 27 C 4.309442 4.309955 5.216097 11.583683 4.638583 28 C 5.373038 4.838837 6.564553 12.912241 5.451622 29 C 6.065406 5.296592 7.223298 13.976325 6.130117 30 C 5.827474 5.248694 6.683729 13.808643 6.073689 31 C 4.845503 4.745989 5.348104 12.568461 5.338819 32 H 2.099663 2.152073 6.403169 9.774098 1.080750 33 H 3.229925 2.150880 6.134316 12.304588 3.150092 34 H 3.217498 4.979447 1.976961 8.180748 4.341023 35 H 5.108580 6.100739 3.321219 10.943529 6.142663 36 H 6.975692 8.973553 3.350934 7.706434 8.281754 37 H 6.981997 9.175304 4.069056 5.637124 8.205629 38 H 8.167504 10.404957 5.836394 3.487778 9.238066 39 H 6.667194 8.741581 4.893225 3.488135 7.547734 40 H 5.161594 7.248558 2.520735 5.647753 6.258879 41 H 4.109479 4.393245 4.984460 10.807248 4.448871 42 H 7.001835 6.003190 8.298368 14.986523 6.937797 43 H 6.624277 5.926026 7.431451 14.701298 6.846819 44 H 3.264476 3.970735 4.034939 10.905957 4.128856 45 H 2.522229 4.196797 2.734166 9.136976 3.756747 46 H 5.583955 6.872672 2.968146 9.612558 6.585673 47 H 6.624211 7.853819 3.464343 10.531139 7.700266 48 H 6.029486 6.830850 4.169256 11.308422 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956880 2.518745 1.506673 2.483358 17 C 7.216377 4.762533 4.810456 3.914174 4.677896 18 C 6.681677 4.355880 4.268418 3.669688 4.344133 19 C 10.416606 8.933510 8.936506 8.922323 9.254542 20 C 7.409502 5.334396 5.286928 4.936466 5.475230 21 C 8.398696 6.367453 6.524057 6.143311 6.765018 22 C 9.285878 7.447338 7.593877 7.342761 7.879339 23 C 9.287197 7.636982 7.628059 7.536794 7.918078 24 C 8.404583 6.804741 6.607458 6.599829 6.859161 25 C 7.419886 5.607583 5.350493 5.236930 5.548539 26 C 3.205171 2.506618 1.523976 2.531176 3.006355 27 C 3.594049 3.568980 2.537009 3.623710 3.675212 28 C 4.222014 4.698987 3.806990 4.768802 4.683465 29 C 4.521129 5.054612 4.348157 5.121301 5.137051 30 C 4.213004 4.367994 3.843130 4.414477 4.679501 31 C 3.557296 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181540 6.619169 7.568810 33 H 1.081515 2.856638 3.538439 4.810240 5.840284 34 H 4.351809 2.646195 1.931005 2.508570 3.070564 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138715 5.719021 5.868394 4.950106 5.679108 37 H 8.633920 6.514786 6.807194 6.304221 7.042337 38 H 10.124759 8.307053 8.553991 8.274182 8.860387 39 H 8.659671 7.269178 6.956561 7.080029 7.201798 40 H 6.866591 5.127109 4.638572 4.612628 4.771427 41 H 3.908490 3.821084 2.739791 3.875013 3.818865 42 H 5.344764 6.099647 5.431097 6.173065 6.106081 43 H 4.865553 5.044486 4.688204 5.085152 5.396687 44 H 2.735432 1.091195 2.189015 2.810152 4.234037 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002354 4.198432 2.770034 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861005 6.236261 5.758572 10.318903 6.777137 27 C 4.886595 7.252284 6.584914 10.595248 7.417062 28 C 6.136644 8.537552 7.934976 11.942422 8.798404 29 C 6.574808 8.974374 8.560385 12.966981 9.573349 30 C 5.854583 8.179597 7.946958 12.749738 9.092331 31 C 4.506720 6.814239 6.585725 11.490153 7.752051 32 H 6.804146 8.042623 7.147520 9.022858 7.256881 33 H 5.687867 7.593075 7.199478 11.312880 8.078842 34 H 2.488030 4.243598 3.227802 7.126636 3.828782 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734781 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405600 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027543 2.685849 4.597475 2.150748 41 H 4.924710 7.180031 6.336574 9.862505 6.983312 42 H 7.639927 10.041114 9.638479 13.991994 10.646734 43 H 6.488475 8.720479 8.631209 13.624328 9.850672 44 H 3.342561 5.069282 4.941295 9.816920 6.063096 45 H 2.572013 3.923573 3.506238 8.053289 4.429944 46 H 2.756918 4.791075 4.173846 8.553399 5.068244 47 H 2.695009 4.494718 4.395685 9.426633 5.580999 48 H 3.437686 5.711741 5.399020 10.228903 6.520751 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038041 9.086331 9.047948 7.954696 6.739809 27 C 8.738534 9.656448 9.421634 8.214837 7.122584 28 C 10.120451 11.042315 10.789783 9.564610 8.492867 29 C 10.854578 11.875525 11.751696 10.584794 9.432901 30 C 10.305532 11.423899 11.461384 10.390629 9.153048 31 C 8.942643 10.082186 10.175395 9.153634 7.886728 32 H 8.057339 8.513211 8.222638 7.434722 6.917422 33 H 9.090622 10.065548 10.130608 9.236246 8.169388 34 H 5.154211 6.040915 5.872242 4.756061 3.572898 35 H 6.798313 8.069828 8.394563 7.545693 6.169637 36 H 2.924805 4.245394 5.261254 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129244 8.760772 7.498909 6.507923 42 H 11.933858 12.945196 12.795224 11.608937 10.477287 43 H 11.013735 12.184161 12.307324 11.285670 10.016061 44 H 7.009820 8.170635 8.489923 7.733004 6.498085 45 H 5.365358 6.456633 6.741985 6.029494 4.847028 46 H 6.425029 7.410672 7.279916 6.124886 4.893522 47 H 6.780315 7.933980 8.075665 7.110568 5.798329 48 H 7.825462 8.926269 8.915588 7.805025 6.523236 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532166 5.462001 6.242864 7.012813 7.067958 33 H 3.045919 3.541855 3.909868 3.885647 3.429394 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287322 8.326282 9.605118 10.008581 9.167336 37 H 8.326610 9.165920 10.529935 11.148001 10.475231 38 H 10.060322 10.675457 12.061574 12.863411 12.365177 39 H 8.191134 8.269010 9.570597 10.685184 10.631324 40 H 5.930226 6.197185 7.547913 8.539854 8.353071 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693908 4.799848 5.516133 5.289567 47 H 4.007518 4.730844 5.656448 5.989887 5.435208 48 H 2.667808 3.178177 3.938528 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374539 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969840 4.927918 0.000000 35 H 2.796882 7.125156 4.719163 3.514308 0.000000 36 H 7.806050 8.863882 8.517260 5.284334 5.202043 37 H 9.093732 8.522286 9.255451 5.683274 6.805679 38 H 11.009832 9.281921 10.905763 7.064993 8.938922 39 H 9.467042 7.470011 9.522420 5.036766 8.088369 40 H 7.143068 6.522917 7.582641 2.782107 5.628251 41 H 3.371854 5.124213 4.131604 3.185920 4.516426 42 H 3.388285 7.770964 4.647662 6.937098 6.028659 43 H 2.134573 7.861045 3.941256 6.556686 4.534349 44 H 2.800194 5.165190 2.693355 3.631606 2.579422 45 H 4.099315 4.605137 3.798212 2.526675 3.094748 46 H 4.288233 7.320810 6.178268 2.622836 3.062951 47 H 4.441881 8.546473 6.759164 3.892471 2.514694 48 H 3.111373 7.776525 5.647433 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304483 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298274 4.959764 2.479107 0.000000 41 H 8.256802 8.866052 10.171227 7.448370 5.535013 42 H 11.070795 12.231084 13.937433 11.670299 9.564907 43 H 9.656350 11.097753 13.092241 11.580600 9.260363 44 H 5.955220 7.009400 8.973271 8.261374 6.070365 45 H 4.829206 5.475331 7.278098 6.601155 4.538545 46 H 5.804307 6.860687 8.437850 6.353000 4.008965 47 H 5.388537 6.968591 8.867203 7.527329 5.132952 48 H 6.710727 8.105308 9.917953 8.070470 5.680424 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552386 7.169372 6.067001 1.778024 0.000000 46 H 3.522395 6.479084 6.126365 4.755357 4.377984 47 H 4.895800 6.910308 6.019846 4.914843 4.848756 48 H 3.518342 5.183178 4.621493 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866747919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000006 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1362 256. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 -0.000000008 -0.000002852 -0.000001179 2 9 -0.000000969 -0.000001321 -0.000000257 3 9 0.000000975 0.000002826 0.000000907 4 8 0.000000437 0.000000839 0.000000226 5 7 -0.000001908 0.000000621 0.000000795 6 7 -0.000002140 0.000001532 0.000001222 7 7 -0.000002827 0.000002061 0.000001576 8 7 0.000000597 -0.000001013 -0.000000404 9 7 0.000001314 0.000001217 0.000000181 10 6 -0.000002589 0.000002190 0.000001624 11 6 -0.000002526 0.000001231 0.000001214 12 6 -0.000001366 -0.000000246 0.000000243 13 6 -0.000000093 -0.000000044 0.000000074 14 6 0.000000531 -0.000001120 -0.000000655 15 6 0.000001829 -0.000000877 -0.000000852 16 6 0.000000459 -0.000001483 -0.000000715 17 6 0.000000255 -0.000002563 -0.000001089 18 6 0.000000488 -0.000001454 -0.000000818 19 6 0.000001035 0.000000895 -0.000000075 20 6 0.000000592 -0.000000871 -0.000000560 21 6 0.000000204 -0.000001403 -0.000000661 22 6 0.000000420 -0.000000894 -0.000000460 23 6 0.000001044 0.000000187 -0.000000128 24 6 0.000001378 0.000000761 -0.000000011 25 6 0.000001186 0.000000222 -0.000000235 26 6 -0.000000060 0.000000349 0.000000194 27 6 0.000000563 0.000001428 0.000000400 28 6 0.000000502 0.000001818 0.000000547 29 6 0.000000047 0.000001114 0.000000485 30 6 -0.000000402 0.000000049 0.000000110 31 6 -0.000000574 -0.000000229 -0.000000021 32 1 -0.000002769 0.000002910 0.000001946 33 1 -0.000002557 0.000000780 0.000000996 34 1 0.000000467 0.000000542 0.000000093 35 1 0.000000095 -0.000001713 -0.000000748 36 1 0.000000040 -0.000003209 -0.000001335 37 1 -0.000000263 -0.000002225 -0.000000828 38 1 0.000000050 -0.000001247 -0.000000524 39 1 0.000001822 0.000001589 0.000000138 40 1 0.000001527 0.000000591 -0.000000169 41 1 0.000000842 0.000001979 0.000000596 42 1 0.000000094 0.000001435 0.000000575 43 1 -0.000000817 -0.000000497 0.000000032 44 1 -0.000001850 -0.000000894 0.000000118 45 1 -0.000001462 -0.000000570 0.000000172 46 1 0.000002230 -0.000000205 -0.000000682 47 1 0.000002244 -0.000001617 -0.000001270 48 1 0.000001912 -0.000000620 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003209 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000046 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= 1.23D-11 DEPred=-1.28D-12 R=-9.61D+00 Trust test=-9.61D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.85000497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85985 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 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2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10283 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 -0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14125 D30 0.94912 -0.00000 0.00000 -0.00001 -0.00001 0.94911 D31 3.07602 -0.00000 0.00000 -0.00001 -0.00001 3.07601 D32 -1.09153 -0.00000 0.00000 -0.00001 -0.00001 -1.09154 D33 3.06956 -0.00000 0.00000 -0.00001 -0.00001 3.06956 D34 -1.08672 0.00000 0.00000 -0.00001 -0.00001 -1.08673 D35 1.02891 -0.00000 0.00000 -0.00001 -0.00001 1.02890 D36 -1.10849 -0.00000 0.00000 -0.00001 -0.00001 -1.10849 D37 1.01841 -0.00000 0.00000 -0.00001 -0.00001 1.01841 D38 3.13405 -0.00000 0.00000 -0.00001 -0.00001 3.13404 D39 -1.01037 -0.00000 0.00000 -0.00000 -0.00000 -1.01037 D40 1.11268 -0.00000 0.00000 -0.00000 -0.00000 1.11268 D41 -3.10571 -0.00000 0.00000 -0.00000 -0.00000 -3.10571 D42 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D43 -1.00279 -0.00000 0.00000 -0.00000 -0.00000 -1.00279 D44 1.06200 -0.00000 0.00000 -0.00000 -0.00000 1.06200 D45 1.05290 -0.00000 0.00000 -0.00000 -0.00000 1.05290 D46 -3.10723 -0.00000 0.00000 -0.00000 -0.00000 -3.10723 D47 -1.04244 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-0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13980 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000031 0.000004 NO Predicted change in Energy=-2.590758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962948 7.948372 6.665672 2 9 0 -2.010536 10.803477 2.889447 3 9 0 2.351593 9.527636 -0.056465 4 8 0 1.107009 8.410755 4.443518 5 7 0 1.133745 11.171715 5.057063 6 7 0 2.183320 10.902741 5.859247 7 7 0 2.699752 12.558020 4.411440 8 7 0 -0.483230 7.355964 6.490846 9 7 0 3.712827 4.223694 12.038433 10 6 0 3.095128 11.758180 5.437206 11 6 0 1.460175 12.154683 4.198887 12 6 0 -0.086829 10.393320 5.138218 13 6 0 -0.044896 9.172989 4.183263 14 6 0 -1.330325 8.308394 4.366561 15 6 0 -1.303919 7.079804 3.447410 16 6 0 -1.463446 7.861292 5.799196 17 6 0 -2.194601 7.256468 8.036335 18 6 0 -0.876033 7.013201 7.769898 19 6 0 2.938069 4.697148 11.319800 20 6 0 0.107409 6.424094 8.696806 21 6 0 -0.143053 6.371252 10.074293 22 6 0 0.779550 5.802771 10.938204 23 6 0 1.975697 5.284852 10.427226 24 6 0 2.242338 5.339659 9.054881 25 6 0 1.310082 5.907231 8.199055 26 6 0 0.061692 9.664238 2.744578 27 6 0 1.175942 9.352365 1.966555 28 6 0 1.266824 9.841247 0.672424 29 6 0 0.287969 10.639829 0.103551 30 6 0 -0.828564 10.956974 0.870725 31 6 0 -0.919295 10.467338 2.162858 32 1 0 4.075983 11.811360 5.887890 33 1 0 0.771420 12.538888 3.458834 34 1 0 0.972243 7.973984 5.304245 35 1 0 -2.195427 8.928850 4.119155 36 1 0 -2.751078 7.052209 8.938979 37 1 0 -1.057152 6.791615 10.479507 38 1 0 0.584286 5.765003 12.003814 39 1 0 3.171262 4.936943 8.667221 40 1 0 1.505699 5.947128 7.133795 41 1 0 1.965950 8.735305 2.374566 42 1 0 0.401513 11.001092 -0.911397 43 1 0 -1.627588 11.577864 0.483139 44 1 0 -0.935381 11.038221 4.904190 45 1 0 -0.170943 10.053481 6.171980 46 1 0 -0.416183 6.479064 3.656002 47 1 0 -2.191956 6.465895 3.611681 48 1 0 -1.283449 7.386405 2.399229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828932 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660077 4.226031 4.800652 0.000000 5 N 5.455315 3.836751 5.507660 2.828436 0.000000 6 N 5.988547 5.139843 6.075762 3.061491 1.348130 7 N 7.641766 5.251828 5.409864 4.442709 2.188846 8 N 2.555487 5.214219 7.457859 2.798749 4.385237 9 N 9.343755 12.639397 13.276721 9.055634 10.181660 10 C 7.261133 5.785355 5.975667 4.018119 2.082180 11 C 6.583472 3.947939 5.079767 3.768497 1.345083 12 C 4.072217 2.987615 5.803451 2.416282 1.449926 13 C 4.022072 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723439 3.830975 5.624215 2.928522 5.027617 16 C 1.734033 4.174014 7.184705 2.957535 4.272594 17 C 1.716917 6.253447 9.556123 5.014114 5.939958 18 C 2.539502 6.282681 8.831303 4.117089 5.356484 19 C 8.188613 11.525919 12.373237 8.026638 9.186811 20 C 3.984472 7.575625 9.554480 4.799634 6.069679 21 C 4.696574 8.646046 10.900380 6.117831 7.060260 22 C 6.071608 9.877961 11.714465 7.006409 7.971125 23 C 6.755283 10.156938 11.315931 6.806663 8.012659 24 C 6.293544 9.271074 10.028345 5.655552 7.157123 25 C 4.977580 7.949318 9.074453 4.518068 6.133352 26 C 5.240956 2.369173 3.620518 2.355908 2.961313 27 C 6.417422 3.620924 2.346378 2.650797 3.586510 28 C 7.575815 4.072120 1.344007 4.036459 4.583985 29 C 7.802168 3.615401 2.349706 4.947212 5.053268 30 C 6.869403 2.344325 3.607781 4.795260 4.628412 31 C 5.549508 1.353413 4.062899 3.679246 3.617671 32 H 8.066856 6.859461 6.597294 4.739739 3.123489 33 H 6.730688 3.327932 4.891003 4.257194 2.134192 34 H 4.164116 4.768044 5.749231 0.974568 3.211334 35 H 2.834638 2.249576 6.202398 3.358529 4.122318 36 H 2.452737 7.156622 10.634049 6.077800 6.865235 37 H 4.417633 8.637881 11.406668 6.613500 7.306724 38 H 6.770947 10.732707 12.756611 8.026913 8.819966 39 H 7.120634 9.728819 9.891867 5.845356 7.487129 40 H 4.918630 7.345918 8.076844 3.669605 5.634490 41 H 6.582317 4.511638 2.585811 2.263554 3.718125 42 H 8.834629 4.505934 2.589362 5.990215 6.015628 43 H 7.292470 2.556686 4.508712 5.761354 5.358236 44 H 4.094022 2.295702 6.139557 3.359635 2.079056 45 H 3.531361 3.836876 6.740417 2.705418 2.048341 46 H 4.207493 4.672270 5.544076 2.582968 5.136752 47 H 3.481239 4.401040 6.593435 3.918878 5.940889 48 H 4.619422 3.527796 4.881479 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482079 6.443344 0.000000 9 N 9.226668 11.342765 7.628481 0.000000 10 C 1.319579 1.359508 5.770122 10.036246 0.000000 11 C 2.201611 1.320761 5.661944 11.376885 2.088952 12 C 2.435769 3.602661 3.348473 10.005730 3.475211 13 C 3.281145 4.363897 2.969621 10.015972 4.256212 14 C 4.615674 5.856864 2.477353 10.048670 5.712437 15 C 5.708997 6.853437 3.164222 10.350400 6.722954 16 C 4.748991 6.427856 1.301753 8.885607 6.008109 17 C 6.099279 8.074713 2.308079 7.753207 7.416341 18 C 5.304597 7.403411 1.381215 6.859984 6.612594 19 C 8.300403 10.467834 6.487942 1.157947 9.191722 20 C 5.693806 7.918942 2.466474 5.385840 6.928487 21 C 6.611583 8.855820 3.731819 4.830907 7.810723 22 C 7.333217 9.587450 4.877091 3.508290 8.431475 23 C 7.243633 9.466409 5.082412 2.596086 8.249691 24 C 6.415874 8.595086 4.250703 3.508461 7.417023 25 C 5.585013 7.778831 2.869281 4.832008 6.711766 26 C 3.966908 4.255792 4.433914 11.371282 4.564710 27 C 4.309469 4.309952 5.216097 11.583686 4.638603 28 C 5.373069 4.838841 6.564553 12.912242 5.451649 29 C 6.065435 5.296608 7.223299 13.976331 6.130149 30 C 5.827498 5.248717 6.683733 13.808656 6.073717 31 C 4.845522 4.746006 5.348110 12.568477 5.338841 32 H 2.099663 2.152073 6.403166 9.774136 1.080750 33 H 3.229925 2.150881 6.134325 12.304627 3.150092 34 H 3.217507 4.979435 1.976960 8.180756 4.341020 35 H 5.108580 6.100745 3.321221 10.943533 6.142666 36 H 6.975645 8.973522 3.350934 7.706437 8.281708 37 H 6.982036 9.175358 4.069066 5.637124 8.205669 38 H 8.167556 10.405019 5.836400 3.487779 9.238119 39 H 6.667196 8.741556 4.893218 3.488135 7.547719 40 H 5.161564 7.248508 2.520722 5.647753 6.258835 41 H 4.109505 4.393230 4.984459 10.807245 4.448885 42 H 7.001866 6.003209 8.298369 14.986528 6.937831 43 H 6.624299 5.926055 7.431456 14.701315 6.846849 44 H 3.264473 3.970741 4.034964 10.906009 4.128856 45 H 2.522221 4.196797 2.734190 9.137032 3.756742 46 H 5.583961 6.872659 2.968129 9.612522 6.585670 47 H 6.624212 7.853815 3.464326 10.531100 7.700265 48 H 6.029496 6.830848 4.169245 11.308394 6.893015 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340058 1.550131 0.000000 14 C 4.754887 2.547283 1.559952 0.000000 15 C 5.827464 3.914017 2.551087 1.534592 0.000000 16 C 5.435233 2.956878 2.518743 1.506673 2.483359 17 C 7.216364 4.762523 4.810451 3.914174 4.677901 18 C 6.681679 4.355891 4.268421 3.669688 4.344126 19 C 10.416642 8.933552 8.936520 8.922322 9.254515 20 C 7.409514 5.334419 5.286935 4.936465 5.475214 21 C 8.398739 6.367498 6.524078 6.143317 6.765001 22 C 9.285927 7.447388 7.593899 7.342766 7.879318 23 C 9.287226 7.637020 7.628072 7.536793 7.918054 24 C 8.404583 6.804760 6.607459 6.599822 6.859138 25 C 7.419875 5.607592 5.350488 5.236921 5.548519 26 C 3.205166 2.506618 1.523976 2.531176 3.006354 27 C 3.594034 3.568980 2.537009 3.623710 3.675211 28 C 4.222004 4.698987 3.806990 4.768802 4.683464 29 C 4.521131 5.054613 4.348157 5.121300 5.137049 30 C 4.213015 4.367994 3.843130 4.414477 4.679499 31 C 3.557306 3.090508 2.553811 3.112281 3.643267 32 H 3.132580 4.461149 5.181545 6.619168 7.568813 33 H 1.081515 2.856639 3.538425 4.810237 5.840271 34 H 4.351797 2.646202 1.931006 2.508565 3.070555 35 H 4.876042 2.762127 2.165294 1.092967 2.159861 36 H 8.138696 5.719006 5.868386 4.950105 5.679116 37 H 8.633981 6.514843 6.807223 6.304233 7.042325 38 H 10.124825 8.307113 8.554020 8.274189 8.860366 39 H 8.659654 7.269187 6.956553 7.080017 7.201773 40 H 6.866549 5.127094 4.638551 4.612613 4.771410 41 H 3.908466 3.821085 2.739792 3.875014 3.818865 42 H 5.344767 6.099648 5.431096 6.173065 6.106079 43 H 4.865571 5.044486 4.688204 5.085152 5.396685 44 H 2.735439 1.091195 2.189015 2.810156 4.234040 45 H 3.311902 1.091435 2.178565 2.765688 4.189233 46 H 6.002341 4.198433 2.770034 2.164948 1.092005 47 H 6.785660 4.710259 3.502132 2.169575 1.092006 48 H 5.788153 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474233 4.227893 0.000000 21 C 4.715943 3.024191 2.501918 3.721187 1.401069 22 C 5.973102 4.402233 3.774157 2.455041 2.421091 23 C 6.315411 5.195673 4.263913 1.438140 2.789754 24 C 5.539942 4.939435 3.765124 2.454939 2.421186 25 C 4.155736 3.758952 2.487256 3.722055 1.400473 26 C 3.861003 6.236257 5.758573 10.318913 6.777141 27 C 4.886594 7.252280 6.584913 10.595251 7.417062 28 C 6.136643 8.537548 7.934975 11.942422 8.798403 29 C 6.574807 8.974371 8.560385 12.966986 9.573351 30 C 5.854583 8.179594 7.946961 12.749750 9.092337 31 C 4.506720 6.814236 6.585729 11.490167 7.752059 32 H 6.804130 8.042579 7.147499 9.022888 7.256874 33 H 5.687866 7.593073 7.199485 11.312915 8.078859 34 H 2.488023 4.243588 3.227797 7.126643 3.828782 35 H 2.120851 4.259244 4.328791 9.803539 5.703660 36 H 3.488674 1.079887 2.209992 6.601593 2.936686 37 H 4.818154 2.734771 2.724681 4.588538 2.160856 38 H 6.861846 5.068291 4.649363 2.673666 3.405601 39 H 6.185298 5.879685 4.636446 2.673585 3.405832 40 H 3.776375 4.027551 2.685850 4.597475 2.150748 41 H 4.924708 7.180026 6.336570 9.862503 6.983309 42 H 7.639926 10.041111 9.638479 13.991998 10.646735 43 H 6.488475 8.720478 8.631213 13.624343 9.850679 44 H 3.342568 5.069282 4.941314 9.816969 6.063127 45 H 2.572007 3.923556 3.506251 8.053342 4.429974 46 H 2.756918 4.791080 4.173836 8.553365 5.068223 47 H 2.695010 4.494727 4.395675 9.426596 5.580978 48 H 3.437686 5.711746 5.399014 10.228877 6.520736 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386967 0.000000 26 C 8.038060 9.086350 9.047957 7.954692 6.739800 27 C 8.738546 9.656460 9.421636 8.214826 7.122570 28 C 10.120463 11.042326 10.789783 9.564597 8.492852 29 C 10.854594 11.875541 11.751700 10.584784 9.432888 30 C 10.305554 11.423921 11.461394 10.390624 9.153040 31 C 8.942666 10.082210 10.175408 9.153632 7.886721 32 H 8.057358 8.513241 8.222657 7.434715 6.917401 33 H 9.090671 10.065600 10.130637 9.236245 8.169378 34 H 5.154221 6.040927 5.872248 4.756057 3.572889 35 H 6.798324 8.069838 8.394567 7.545690 6.169632 36 H 2.924796 4.245389 5.261258 5.280195 4.283863 37 H 1.084657 2.135811 3.386922 3.876128 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392078 2.145280 1.083807 41 H 8.326010 9.129250 8.760769 7.498894 6.507907 42 H 11.933874 12.945211 12.795227 11.608925 10.477274 43 H 11.013759 12.184186 12.307337 11.285667 10.016055 44 H 7.009875 8.170695 8.489968 7.733029 6.498100 45 H 5.365411 6.456691 6.742033 6.029524 4.847046 46 H 6.425005 7.410643 7.279884 6.124857 4.893498 47 H 6.780288 7.933947 8.075633 7.110540 5.798308 48 H 7.825448 8.926251 8.915565 7.805001 6.523216 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718916 2.393321 1.384769 32 H 5.532186 5.462029 6.242901 7.012853 7.067992 33 H 3.045897 3.541816 3.909830 3.885624 3.429389 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022335 4.969870 5.021930 4.066190 36 H 7.287316 8.326277 9.605113 10.008576 9.167331 37 H 8.326639 9.165943 10.529958 11.148030 10.475265 38 H 10.060348 10.675476 12.061594 12.863436 12.365209 39 H 8.191120 8.268989 9.570573 10.685164 10.631309 40 H 5.930202 6.197156 7.547883 8.539826 8.353046 41 H 2.150820 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991176 4.918363 4.970054 4.035697 45 H 3.457270 4.471158 5.688351 6.113937 5.417755 46 H 3.347295 3.693906 4.799846 5.516130 5.289565 47 H 4.007517 4.730844 5.656447 5.989885 5.435206 48 H 2.667806 3.178177 3.938528 4.280684 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374564 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969839 4.927902 0.000000 35 H 2.796883 7.125158 4.719172 3.514305 0.000000 36 H 7.806045 8.863826 8.517254 5.284324 5.202041 37 H 9.093767 8.522316 9.255522 5.683290 6.805698 38 H 11.009865 9.281967 10.905835 7.065008 8.938936 39 H 9.467030 7.469994 9.522400 5.036756 8.088361 40 H 7.143046 6.522871 7.582598 2.782081 5.628237 41 H 3.371854 5.124237 4.131559 3.185920 4.516427 42 H 3.388285 7.771008 4.647640 6.937097 6.028660 43 H 2.134573 7.861080 3.941264 6.556686 4.534350 44 H 2.800190 5.165189 2.693367 3.631614 2.579427 45 H 4.099312 4.605131 3.798218 2.526686 3.094741 46 H 4.288231 7.320810 6.178247 2.622826 3.062951 47 H 4.441880 8.546472 6.759157 3.892461 2.514694 48 H 3.111370 7.776535 5.647418 3.724582 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304457 0.000000 38 H 4.709009 2.464095 0.000000 39 H 6.294626 4.960209 4.302439 0.000000 40 H 4.753951 4.298274 4.959764 2.479106 0.000000 41 H 8.256797 8.866068 10.171240 7.448345 5.534982 42 H 11.070791 12.231112 13.937457 11.670276 9.564878 43 H 9.656346 11.097791 13.092276 11.580587 9.260340 44 H 5.955213 7.009469 8.973343 8.261387 6.070357 45 H 4.829183 5.475393 7.278166 6.601176 4.538540 46 H 5.804316 6.860668 8.437820 6.352969 4.008944 47 H 5.388551 6.968566 8.867168 7.527302 5.132938 48 H 6.710734 8.105300 9.917935 8.070442 5.680403 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528763 0.000000 44 H 4.485548 5.967387 4.507334 0.000000 45 H 4.552390 7.169372 6.066998 1.778024 0.000000 46 H 3.522394 6.479081 6.126363 4.755360 4.377984 47 H 4.895800 6.910306 6.019844 4.914847 4.848751 48 H 3.518343 5.183175 4.621489 4.442042 4.752326 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722453 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864301950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000068 0.000008 -0.000001 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3150 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2773 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000264 -0.000002978 -0.000001237 2 9 -0.000001039 -0.000001272 -0.000000296 3 9 0.000001035 0.000002816 0.000000816 4 8 0.000000449 0.000000834 0.000000263 5 7 -0.000002255 0.000000924 0.000000782 6 7 -0.000001824 0.000001191 0.000001037 7 7 -0.000003006 0.000002108 0.000001811 8 7 0.000000560 -0.000000695 -0.000000723 9 7 0.000001194 0.000001374 0.000000083 10 6 -0.000002480 0.000002364 0.000001556 11 6 -0.000002525 0.000001032 0.000001131 12 6 -0.000001317 -0.000000408 0.000000253 13 6 -0.000000254 0.000000051 0.000000002 14 6 0.000000746 -0.000000919 -0.000000476 15 6 0.000001705 -0.000000915 -0.000000810 16 6 0.000000235 -0.000001663 -0.000000748 17 6 -0.000000041 -0.000002620 -0.000001079 18 6 0.000000423 -0.000001467 -0.000000683 19 6 0.000001380 0.000000617 0.000000214 20 6 0.000000639 -0.000000897 -0.000000390 21 6 0.000000242 -0.000001456 -0.000000579 22 6 0.000000329 -0.000000733 -0.000000516 23 6 0.000000859 0.000000287 -0.000000147 24 6 0.000001254 0.000000765 -0.000000238 25 6 0.000001349 0.000000117 -0.000000279 26 6 0.000000115 0.000000427 0.000000009 27 6 0.000000347 0.000001420 0.000000583 28 6 0.000000455 0.000001751 0.000000697 29 6 0.000000117 0.000001179 0.000000351 30 6 -0.000000498 0.000000073 0.000000225 31 6 -0.000000308 -0.000000397 0.000000052 32 1 -0.000002764 0.000002885 0.000001947 33 1 -0.000002493 0.000000792 0.000001053 34 1 0.000000517 0.000000567 0.000000036 35 1 0.000000139 -0.000001741 -0.000000709 36 1 0.000000072 -0.000003248 -0.000001296 37 1 -0.000000252 -0.000002163 -0.000000830 38 1 0.000000089 -0.000001206 -0.000000514 39 1 0.000001848 0.000001545 0.000000154 40 1 0.000001495 0.000000555 -0.000000202 41 1 0.000000809 0.000002006 0.000000570 42 1 0.000000113 0.000001453 0.000000549 43 1 -0.000000851 -0.000000457 0.000000022 44 1 -0.000001822 -0.000000897 0.000000141 45 1 -0.000001459 -0.000000522 0.000000195 46 1 0.000002220 -0.000000182 -0.000000711 47 1 0.000002264 -0.000001635 -0.000001287 48 1 0.000001925 -0.000000663 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003248 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000062 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= 5.28D-11 DEPred=-2.59D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.03919663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023887D-03 Quartic linear search produced a step of -0.85881. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R31 2.78590 0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86841 0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 0.00000 2.11177 A5 2.25535 -0.00000 -0.00000 0.00000 -0.00000 2.25535 A6 1.79088 0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 -0.00000 0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 0.00000 -0.00000 1.90217 A17 1.85985 0.00000 0.00000 -0.00000 0.00000 1.85986 A18 1.93283 0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91243 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 -0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92730 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 -0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 -0.00000 0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 -0.00000 0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 0.00000 -0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 0.00000 -0.00000 2.11061 A49 2.09080 0.00000 -0.00000 -0.00000 -0.00000 2.09080 A50 2.08177 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10521 0.00000 -0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 -0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 -0.00000 0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 -0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09123 0.00000 -0.00000 0.00000 -0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 0.00000 2.10173 A60 2.08654 0.00000 -0.00000 0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 -0.00000 0.00000 -0.00000 2.09380 A62 2.10283 0.00000 0.00000 -0.00000 0.00000 2.10284 A63 2.10475 -0.00000 -0.00000 0.00000 -0.00000 2.10475 A64 2.08374 0.00000 -0.00000 0.00000 -0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 0.00000 2.09467 A66 2.10663 -0.00000 -0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 0.00000 -0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 -0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 -0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 -0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 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3.08486 D10 -0.00736 -0.00000 -0.00000 0.00000 -0.00000 -0.00736 D11 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D12 -3.07936 -0.00000 -0.00000 -0.00000 -0.00000 -3.07936 D13 0.07107 0.00000 -0.00000 -0.00000 -0.00000 0.07107 D14 -1.57115 0.00000 0.00002 -0.00000 0.00001 -1.57113 D15 2.57386 0.00000 0.00002 -0.00000 0.00001 2.57388 D16 0.52129 0.00000 0.00002 -0.00000 0.00001 0.52131 D17 1.49398 0.00000 0.00002 -0.00000 0.00002 1.49399 D18 -0.64420 0.00000 0.00002 0.00000 0.00002 -0.64418 D19 -2.69677 0.00000 0.00002 0.00000 0.00002 -2.69675 D20 -0.00317 -0.00000 -0.00000 0.00000 -0.00000 -0.00317 D21 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D22 -0.00104 -0.00000 -0.00000 0.00000 0.00000 -0.00104 D23 -3.13572 -0.00000 -0.00000 0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 -0.00000 0.00000 0.00498 D25 3.13729 -0.00000 -0.00000 0.00000 0.00000 3.13729 D26 -0.00672 -0.00000 -0.00000 0.00000 -0.00000 -0.00672 D27 -3.12763 -0.00000 -0.00000 0.00001 0.00000 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0.00000 -0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.653944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962968 7.948303 6.665647 2 9 0 -2.010527 10.803490 2.889461 3 9 0 2.351589 9.527642 -0.056467 4 8 0 1.107004 8.410735 4.443509 5 7 0 1.133757 11.171698 5.057067 6 7 0 2.183343 10.902708 5.859232 7 7 0 2.699756 12.558014 4.411450 8 7 0 -0.483231 7.355968 6.490844 9 7 0 3.712841 4.223757 12.038453 10 6 0 3.095146 11.758154 5.437195 11 6 0 1.460176 12.154682 4.198906 12 6 0 -0.086818 10.393305 5.138226 13 6 0 -0.044896 9.172979 4.183263 14 6 0 -1.330331 8.308395 4.366558 15 6 0 -1.303941 7.079813 3.447394 16 6 0 -1.463453 7.861277 5.799188 17 6 0 -2.194619 7.256406 8.036311 18 6 0 -0.876041 7.013181 7.769888 19 6 0 2.938080 4.697196 11.319815 20 6 0 0.107406 6.424093 8.696803 21 6 0 -0.143048 6.371279 10.074292 22 6 0 0.779560 5.802815 10.938209 23 6 0 1.975703 5.284883 10.427235 24 6 0 2.242336 5.339662 9.054886 25 6 0 1.310076 5.907218 8.199055 26 6 0 0.061693 9.664238 2.744581 27 6 0 1.175940 9.352364 1.966555 28 6 0 1.266823 9.841255 0.672426 29 6 0 0.287973 10.639847 0.103561 30 6 0 -0.828557 10.956993 0.870738 31 6 0 -0.919290 10.467349 2.162868 32 1 0 4.076007 11.811325 5.887867 33 1 0 0.771412 12.538901 3.458869 34 1 0 0.972242 7.973972 5.304240 35 1 0 -2.195428 8.928861 4.119162 36 1 0 -2.751100 7.052119 8.938946 37 1 0 -1.057143 6.791655 10.479503 38 1 0 0.584302 5.765069 12.003821 39 1 0 3.171257 4.936937 8.667230 40 1 0 1.505687 5.947094 7.133793 41 1 0 1.965945 8.735297 2.374560 42 1 0 0.401517 11.001117 -0.911385 43 1 0 -1.627578 11.577892 0.483158 44 1 0 -0.935369 11.038210 4.904206 45 1 0 -0.170928 10.053460 6.171986 46 1 0 -0.416208 6.479065 3.655974 47 1 0 -2.191982 6.465910 3.611665 48 1 0 -1.283475 7.386424 2.399216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828955 0.000000 3 F 8.713532 5.416118 0.000000 4 O 4.660088 4.226031 4.800651 0.000000 5 N 5.455361 3.836746 5.507655 2.828442 0.000000 6 N 5.988600 5.139838 6.075738 3.061487 1.348130 7 N 7.641811 5.251817 5.409867 4.442725 2.188846 8 N 2.555487 5.214211 7.457858 2.798743 4.385221 9 N 9.343753 12.639378 13.276720 9.055626 10.181616 10 C 7.261185 5.785346 5.975649 4.018126 2.082180 11 C 6.583513 3.947930 5.079778 3.768514 1.345083 12 C 4.072258 2.987616 5.803450 2.416283 1.449926 13 C 4.022090 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978252 5.882707 2.440696 3.840188 15 C 3.723412 3.830969 5.624216 2.928525 5.027618 16 C 1.734033 4.174016 7.184706 2.957536 4.272602 17 C 1.716917 6.253460 9.556127 5.014122 5.939990 18 C 2.539502 6.282680 8.831304 4.117089 5.356486 19 C 8.188611 11.525901 12.373236 8.026631 9.186771 20 C 3.984472 7.575617 9.554481 4.799631 6.069664 21 C 4.696575 8.646026 10.900372 6.117821 7.060226 22 C 6.071608 9.877939 11.714457 7.006397 7.971085 23 C 6.755281 10.156923 11.315931 6.806656 8.012625 24 C 6.293542 9.271069 10.028353 5.655552 7.157104 25 C 4.977577 7.949319 9.074462 4.518071 6.133345 26 C 5.240970 2.369173 3.620518 2.355908 2.961309 27 C 6.417430 3.620924 2.346378 2.650796 3.586506 28 C 7.575823 4.072120 1.344007 4.036458 4.583979 29 C 7.802179 3.615401 2.349706 4.947211 5.053261 30 C 6.869417 2.344325 3.607781 4.795260 4.628404 31 C 5.549525 1.353413 4.062899 3.679246 3.617665 32 H 8.066911 6.859451 6.597267 4.739743 3.123489 33 H 6.730721 3.327922 4.891035 4.257216 2.134192 34 H 4.164129 4.768044 5.749232 0.974568 3.211329 35 H 2.834642 2.249575 6.202401 3.358529 4.122313 36 H 2.452738 7.156640 10.634054 6.077809 6.865277 37 H 4.417635 8.637852 11.406653 6.613485 7.306684 38 H 6.770949 10.732678 12.756599 8.026898 8.819916 39 H 7.120631 9.728820 9.891881 5.845360 7.487117 40 H 4.918626 7.345930 8.076862 3.669619 5.634501 41 H 6.582323 4.511638 2.585811 2.263553 3.718122 42 H 8.834639 4.505934 2.589361 5.990215 6.015621 43 H 7.292485 2.556686 4.508712 5.761354 5.358228 44 H 4.094063 2.295704 6.139558 3.359636 2.079055 45 H 3.531413 3.836879 6.740415 2.705418 2.048341 46 H 4.207467 4.672264 5.544073 2.582970 5.136756 47 H 3.481195 4.401035 6.593438 3.918880 5.940890 48 H 4.619398 3.527787 4.881484 3.307981 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482065 6.443335 0.000000 9 N 9.226621 11.342723 7.628482 0.000000 10 C 1.319579 1.359508 5.770113 10.036200 0.000000 11 C 2.201611 1.320761 5.661931 11.376844 2.088952 12 C 2.435769 3.602661 3.348452 10.005692 3.475211 13 C 3.281140 4.363902 2.969612 10.015957 4.256212 14 C 4.615674 5.856866 2.477355 10.048673 5.712439 15 C 5.708996 6.853443 3.164241 10.350433 6.722958 16 C 4.749003 6.427866 1.301753 8.885607 6.008121 17 C 6.099323 8.074748 2.308079 7.753204 7.416384 18 C 5.304607 7.403418 1.381215 6.859983 6.612605 19 C 8.300360 10.467796 6.487942 1.157947 9.191682 20 C 5.693796 7.918934 2.466475 5.385839 6.928480 21 C 6.611556 8.855789 3.731814 4.830907 7.810697 22 C 7.333180 9.587411 4.877087 3.508290 8.431439 23 C 7.243598 9.466380 5.082412 2.596086 8.249660 24 C 6.415852 8.595076 4.250708 3.508461 7.417008 25 C 5.585005 7.778833 2.869287 4.832008 6.711766 26 C 3.966895 4.255793 4.433908 11.371270 4.564701 27 C 4.309450 4.309956 5.216094 11.583679 4.638591 28 C 5.373048 4.838840 6.564551 12.912237 5.451632 29 C 6.065416 5.296600 7.223296 13.976322 6.130129 30 C 5.827483 5.248705 6.683728 13.808643 6.073700 31 C 4.845510 4.745998 5.348104 12.568463 5.338829 32 H 2.099663 2.152073 6.403158 9.774088 1.080750 33 H 3.229925 2.150880 6.134313 12.304588 3.150092 34 H 3.217495 4.979440 1.976957 8.180747 4.341018 35 H 5.108577 6.100739 3.321218 10.943529 6.142662 36 H 6.975701 8.973569 3.350934 7.706433 8.281765 37 H 6.982006 9.175317 4.069056 5.637125 8.205638 38 H 8.167511 10.404967 5.836395 3.487778 9.238072 39 H 6.667177 8.741555 4.893225 3.488135 7.547710 40 H 5.161572 7.248532 2.520735 5.647753 6.258853 41 H 4.109485 4.393241 4.984457 10.807242 4.448876 42 H 7.001845 6.003199 8.298366 14.986520 6.937810 43 H 6.624286 5.926039 7.431451 14.701300 6.846831 44 H 3.264475 3.970736 4.034942 10.905967 4.128855 45 H 2.522227 4.196797 2.734166 9.136987 3.756746 46 H 5.583961 6.872671 2.968154 9.612565 6.585677 47 H 6.624213 7.853820 3.464348 10.531141 7.700268 48 H 6.029493 6.830853 4.169261 11.308427 6.893015 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754889 2.547282 1.559951 0.000000 15 C 5.827471 3.914017 2.551087 1.534592 0.000000 16 C 5.435240 2.956883 2.518745 1.506673 2.483358 17 C 7.216392 4.762547 4.810461 3.914174 4.677890 18 C 6.681681 4.355887 4.268420 3.669689 4.344134 19 C 10.416604 8.933516 8.936507 8.922324 9.254546 20 C 7.409502 5.334401 5.286928 4.936467 5.475232 21 C 8.398705 6.367464 6.524061 6.143312 6.765018 22 C 9.285885 7.447349 7.593881 7.342763 7.879341 23 C 9.287195 7.636987 7.628059 7.536795 7.918082 24 C 8.404571 6.804740 6.607455 6.599829 6.859168 25 C 7.419874 5.607581 5.350489 5.236930 5.548545 26 C 3.205172 2.506617 1.523976 2.531176 3.006353 27 C 3.594046 3.568979 2.537009 3.623711 3.675212 28 C 4.222012 4.698986 3.806990 4.768803 4.683464 29 C 4.521132 5.054612 4.348158 5.121301 5.137047 30 C 4.213011 4.367994 3.843130 4.414477 4.679495 31 C 3.557303 3.090509 2.553811 3.112280 3.643263 32 H 3.132580 4.461150 5.181543 6.619169 7.568815 33 H 1.081515 2.856638 3.538437 4.810240 5.840280 34 H 4.351802 2.646193 1.931004 2.508571 3.070572 35 H 4.876036 2.762124 2.165293 1.092967 2.159861 36 H 8.138734 5.719038 5.868399 4.950106 5.679101 37 H 8.633936 6.514803 6.807201 6.304223 7.042336 38 H 10.124772 8.307067 8.553997 8.274184 8.860388 39 H 8.659651 7.269173 6.956555 7.080029 7.201806 40 H 6.866570 5.127099 4.638563 4.612627 4.771436 41 H 3.908482 3.821083 2.739791 3.875015 3.818869 42 H 5.344767 6.099647 5.431097 6.173065 6.106076 43 H 4.865562 5.044486 4.688205 5.085151 5.396679 44 H 2.735433 1.091195 2.189014 2.810151 4.234035 45 H 3.311900 1.091434 2.178566 2.765690 4.189236 46 H 6.002352 4.198433 2.770033 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812238 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861005 6.236266 5.758573 10.318903 6.777137 27 C 4.886595 7.252286 6.584913 10.595245 7.417060 28 C 6.136644 8.537554 7.934975 11.942417 8.798401 29 C 6.574809 8.974378 8.560386 12.966978 9.573348 30 C 5.854585 8.179603 7.946960 12.749738 9.092332 31 C 4.506722 6.814246 6.585728 11.490154 7.752053 32 H 6.804143 8.042627 7.147515 9.022847 7.256872 33 H 5.687871 7.593093 7.199484 11.312880 8.078845 34 H 2.488028 4.243597 3.227799 7.126635 3.828779 35 H 2.120851 4.259245 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818146 2.734781 2.724680 4.588539 2.160855 38 H 6.861842 5.068296 4.649363 2.673665 3.405600 39 H 6.185303 5.879679 4.636446 2.673585 3.405832 40 H 3.776382 4.027543 2.685849 4.597475 2.150748 41 H 4.924709 7.180031 6.336572 9.862500 6.983308 42 H 7.639928 10.041118 9.638480 13.991991 10.646733 43 H 6.488477 8.720487 8.631212 13.624329 9.850674 44 H 3.342569 5.069303 4.941307 9.816929 6.063105 45 H 2.572016 3.923588 3.506247 8.053300 4.429952 46 H 2.756918 4.791070 4.173849 8.553406 5.068249 47 H 2.695007 4.494707 4.395683 9.426636 5.581000 48 H 3.437686 5.711736 5.399021 10.228908 6.520754 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086334 9.047948 7.954692 6.739804 27 C 8.738535 9.656449 9.421631 8.214830 7.122576 28 C 10.120452 11.042315 10.789779 9.564601 8.492859 29 C 10.854581 11.875527 11.751694 10.584787 9.432894 30 C 10.305537 11.423903 11.461384 10.390624 9.153044 31 C 8.942648 10.082191 10.175396 9.153631 7.886724 32 H 8.057337 8.513208 8.222626 7.434701 6.917402 33 H 9.090633 10.065558 10.130607 9.236236 8.169378 34 H 5.154211 6.040915 5.872240 4.756056 3.572892 35 H 6.798313 8.069828 8.394563 7.545692 6.169636 36 H 2.924806 4.245394 5.261253 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326002 9.129242 8.760767 7.498900 6.507914 42 H 11.933861 12.945198 12.795221 11.608929 10.477280 43 H 11.013741 12.184167 12.307325 11.285666 10.016058 44 H 7.009836 8.170651 8.489932 7.733007 6.498087 45 H 5.365373 6.456647 6.741994 6.029498 4.847030 46 H 6.425032 7.410676 7.279922 6.124895 4.893531 47 H 6.780312 7.933978 8.075668 7.110574 5.798335 48 H 7.825464 8.926272 8.915593 7.805032 6.523242 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532174 5.462012 6.242877 7.012829 7.067971 33 H 3.045915 3.541844 3.909858 3.885642 3.429396 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743146 4.022337 4.969872 5.021932 4.066191 36 H 7.287327 8.326285 9.605121 10.008586 9.167344 37 H 8.326617 9.165925 10.529940 11.148008 10.475240 38 H 10.060327 10.675460 12.061577 12.863416 12.365184 39 H 8.191126 8.268999 9.570585 10.685174 10.631316 40 H 5.930216 6.197173 7.547901 8.539843 8.353061 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991177 4.918364 4.970055 4.035699 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347291 3.693904 4.799841 5.516124 5.289557 47 H 4.007517 4.730846 5.656448 5.989885 5.435203 48 H 2.667806 3.178182 3.938530 4.280682 3.910519 31 32 33 34 35 31 C 0.000000 32 H 6.374550 0.000000 33 H 2.971434 4.165303 0.000000 34 H 4.434302 4.969835 4.927911 0.000000 35 H 2.796884 7.125154 4.719165 3.514308 0.000000 36 H 7.806059 8.863889 8.517283 5.284333 5.202043 37 H 9.093742 8.522291 9.255471 5.683275 6.805680 38 H 11.009840 9.281924 10.905779 7.064994 8.938923 39 H 9.467035 7.469983 9.522402 5.036760 8.088368 40 H 7.143060 6.522889 7.582621 2.782096 5.628249 41 H 3.371854 5.124221 4.131590 3.185921 4.516429 42 H 3.388285 7.770981 4.647658 6.937098 6.028662 43 H 2.134573 7.861060 3.941262 6.556686 4.534351 44 H 2.800191 5.165190 2.693357 3.631606 2.579418 45 H 4.099314 4.605135 3.798213 2.526676 3.094740 46 H 4.288224 7.320816 6.178261 2.622846 3.062951 47 H 4.441877 8.546476 6.759162 3.892477 2.514696 48 H 3.111364 7.776534 5.647428 3.724599 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304484 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753935 4.298273 4.959764 2.479107 0.000000 41 H 8.256802 8.866054 10.171228 7.448357 5.534999 42 H 11.070800 12.231091 13.937437 11.670287 9.564895 43 H 9.656359 11.097764 13.092250 11.580593 9.260355 44 H 5.955244 7.009422 8.973291 8.261371 6.070360 45 H 4.829224 5.475349 7.278116 6.601155 4.538540 46 H 5.804300 6.860688 8.437853 6.353011 4.008976 47 H 5.388523 6.968584 8.867199 7.527339 5.132963 48 H 6.710719 8.105307 9.917955 8.070479 5.680432 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485548 5.967389 4.507335 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479074 6.126354 4.755356 4.377988 47 H 4.895805 6.910305 6.019839 4.914842 4.848755 48 H 3.518352 5.183173 4.621481 4.442037 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358661 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8862924095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000008 0.000007 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000071 -0.000011 0.000003 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3038 2937. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2588 452. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000173 -0.000002899 -0.000001194 2 9 -0.000001003 -0.000001303 -0.000000289 3 9 0.000001028 0.000002809 0.000000841 4 8 0.000000414 0.000000919 0.000000279 5 7 -0.000002115 0.000000763 0.000000869 6 7 -0.000001959 0.000001398 0.000001119 7 7 -0.000002896 0.000002161 0.000001690 8 7 0.000000578 -0.000000913 -0.000000707 9 7 0.000001260 0.000001327 0.000000137 10 6 -0.000002554 0.000002176 0.000001596 11 6 -0.000002473 0.000001131 0.000001101 12 6 -0.000001404 -0.000000304 0.000000255 13 6 -0.000000080 0.000000035 -0.000000071 14 6 0.000000548 -0.000001063 -0.000000517 15 6 0.000001865 -0.000000884 -0.000000856 16 6 0.000000323 -0.000001476 -0.000000753 17 6 0.000000085 -0.000002563 -0.000001082 18 6 0.000000432 -0.000001482 -0.000000673 19 6 0.000001286 0.000000680 0.000000139 20 6 0.000000637 -0.000000897 -0.000000467 21 6 0.000000190 -0.000001460 -0.000000596 22 6 0.000000316 -0.000000777 -0.000000433 23 6 0.000000894 0.000000282 -0.000000179 24 6 0.000001375 0.000000735 -0.000000191 25 6 0.000001272 0.000000212 -0.000000277 26 6 -0.000000021 0.000000400 0.000000087 27 6 0.000000327 0.000001460 0.000000571 28 6 0.000000559 0.000001748 0.000000635 29 6 0.000000036 0.000001159 0.000000412 30 6 -0.000000519 0.000000098 0.000000205 31 6 -0.000000298 -0.000000382 0.000000079 32 1 -0.000002769 0.000002890 0.000001930 33 1 -0.000002561 0.000000785 0.000001043 34 1 0.000000501 0.000000506 0.000000040 35 1 0.000000099 -0.000001807 -0.000000736 36 1 0.000000047 -0.000003228 -0.000001318 37 1 -0.000000257 -0.000002206 -0.000000834 38 1 0.000000073 -0.000001223 -0.000000516 39 1 0.000001843 0.000001566 0.000000147 40 1 0.000001513 0.000000568 -0.000000182 41 1 0.000000831 0.000001981 0.000000559 42 1 0.000000111 0.000001455 0.000000533 43 1 -0.000000822 -0.000000467 0.000000011 44 1 -0.000001794 -0.000000877 0.000000178 45 1 -0.000001461 -0.000000575 0.000000151 46 1 0.000002203 -0.000000200 -0.000000702 47 1 0.000002257 -0.000001621 -0.000001278 48 1 0.000001907 -0.000000635 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003228 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000038 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -6.68D-11 DEPred=-2.65D-11 R= 2.52D+00 Trust test= 2.52D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.29809329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91243 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.439309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962967 7.948310 6.665646 2 9 0 -2.010527 10.803492 2.889467 3 9 0 2.351584 9.527648 -0.056470 4 8 0 1.107005 8.410731 4.443505 5 7 0 1.133759 11.171692 5.057069 6 7 0 2.183347 10.902697 5.859229 7 7 0 2.699757 12.558008 4.411452 8 7 0 -0.483233 7.355960 6.490840 9 7 0 3.712842 4.223771 12.038459 10 6 0 3.095149 11.758144 5.437192 11 6 0 1.460176 12.154678 4.198910 12 6 0 -0.086817 10.393298 5.138228 13 6 0 -0.044896 9.172976 4.183262 14 6 0 -1.330331 8.308390 4.366554 15 6 0 -1.303937 7.079808 3.447390 16 6 0 -1.463454 7.861274 5.799184 17 6 0 -2.194618 7.256413 8.036311 18 6 0 -0.876042 7.013180 7.769886 19 6 0 2.938080 4.697206 11.319819 20 6 0 0.107404 6.424092 8.696801 21 6 0 -0.143052 6.371278 10.074290 22 6 0 0.779557 5.802817 10.938209 23 6 0 1.975702 5.284889 10.427237 24 6 0 2.242337 5.339668 9.054888 25 6 0 1.310076 5.907220 8.199056 26 6 0 0.061692 9.664239 2.744581 27 6 0 1.175937 9.352366 1.966552 28 6 0 1.266819 9.841261 0.672425 29 6 0 0.287970 10.639855 0.103564 30 6 0 -0.828559 10.957001 0.870744 31 6 0 -0.919291 10.467353 2.162872 32 1 0 4.076012 11.811312 5.887861 33 1 0 0.771409 12.538900 3.458877 34 1 0 0.972242 7.973964 5.304234 35 1 0 -2.195428 8.928854 4.119156 36 1 0 -2.751099 7.052132 8.938948 37 1 0 -1.057149 6.791651 10.479500 38 1 0 0.584298 5.765072 12.003821 39 1 0 3.171260 4.936944 8.667233 40 1 0 1.505688 5.947096 7.133794 41 1 0 1.965942 8.735297 2.374554 42 1 0 0.401513 11.001129 -0.911381 43 1 0 -1.627579 11.577902 0.483166 44 1 0 -0.935368 11.038205 4.904212 45 1 0 -0.170924 10.053450 6.171988 46 1 0 -0.416204 6.479060 3.655974 47 1 0 -2.191978 6.465905 3.611658 48 1 0 -1.283467 7.386419 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828947 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660087 4.226031 4.800651 0.000000 5 N 5.455352 3.836743 5.507655 2.828441 0.000000 6 N 5.988594 5.139835 6.075735 3.061484 1.348130 7 N 7.641802 5.251812 5.409864 4.442724 2.188846 8 N 2.555487 5.214210 7.457860 2.798746 4.385221 9 N 9.343754 12.639372 13.276725 9.055626 10.181605 10 C 7.261178 5.785343 5.975644 4.018122 2.082180 11 C 6.583502 3.947926 5.079779 3.768513 1.345083 12 C 4.072249 2.987615 5.803451 2.416283 1.449926 13 C 4.022086 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978253 5.882706 2.440696 3.840188 15 C 3.723418 3.830976 5.624215 2.928522 5.027617 16 C 1.734033 4.174014 7.184706 2.957538 4.272601 17 C 1.716917 6.253452 9.556127 5.014122 5.939981 18 C 2.539502 6.282675 8.831306 4.117091 5.356481 19 C 8.188612 11.525896 12.373241 8.026631 9.186761 20 C 3.984472 7.575613 9.554484 4.799632 6.069658 21 C 4.696574 8.646021 10.900376 6.117823 7.060221 22 C 6.071608 9.877933 11.714461 7.006399 7.971078 23 C 6.755281 10.156917 11.315936 6.806657 8.012616 24 C 6.293543 9.271065 10.028358 5.655552 7.157095 25 C 4.977579 7.949315 9.074466 4.518071 6.133337 26 C 5.240966 2.369173 3.620518 2.355908 2.961308 27 C 6.417428 3.620924 2.346378 2.650796 3.586505 28 C 7.575820 4.072120 1.344007 4.036458 4.583978 29 C 7.802174 3.615401 2.349706 4.947211 5.053259 30 C 6.869411 2.344325 3.607781 4.795260 4.628402 31 C 5.549518 1.353413 4.062899 3.679245 3.617662 32 H 8.066905 6.859448 6.597260 4.739739 3.123490 33 H 6.730709 3.327918 4.891039 4.257217 2.134192 34 H 4.164129 4.768043 5.749232 0.974567 3.211330 35 H 2.834641 2.249576 6.202397 3.358529 4.122316 36 H 2.452738 7.156631 10.634053 6.077809 6.865265 37 H 4.417633 8.637847 11.406656 6.613488 7.306681 38 H 6.770948 10.732672 12.756602 8.026900 8.819909 39 H 7.120633 9.728817 9.891887 5.845360 7.487107 40 H 4.918628 7.345928 8.076867 3.669619 5.634493 41 H 6.582322 4.511638 2.585811 2.263553 3.718123 42 H 8.834634 4.505934 2.589361 5.990215 6.015619 43 H 7.292479 2.556686 4.508712 5.761354 5.358226 44 H 4.094051 2.295703 6.139560 3.359636 2.079054 45 H 3.531404 3.836879 6.740415 2.705417 2.048341 46 H 4.207472 4.672271 5.544077 2.582968 5.136754 47 H 3.481206 4.401040 6.593435 3.918878 5.940889 48 H 4.619404 3.527797 4.881478 3.307975 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482067 6.443336 0.000000 9 N 9.226608 11.342711 7.628482 0.000000 10 C 1.319579 1.359508 5.770114 10.036187 0.000000 11 C 2.201611 1.320761 5.661932 11.376833 2.088952 12 C 2.435769 3.602661 3.348451 10.005681 3.475211 13 C 3.281138 4.363901 2.969613 10.015955 4.256210 14 C 4.615673 5.856866 2.477354 10.048673 5.712438 15 C 5.708993 6.853441 3.164237 10.350434 6.722953 16 C 4.749002 6.427865 1.301753 8.885607 6.008120 17 C 6.099316 8.074740 2.308079 7.753205 7.416377 18 C 5.304604 7.403414 1.381215 6.859984 6.612602 19 C 8.300349 10.467786 6.487943 1.157946 9.191671 20 C 5.693792 7.918929 2.466475 5.385840 6.928477 21 C 6.611553 8.855786 3.731815 4.830907 7.810695 22 C 7.333174 9.587405 4.877088 3.508290 8.431434 23 C 7.243589 9.466372 5.082413 2.596086 8.249651 24 C 6.415841 8.595067 4.250707 3.508462 7.416998 25 C 5.584996 7.778826 2.869287 4.832008 6.711758 26 C 3.966892 4.255790 4.433909 11.371269 4.564697 27 C 4.309447 4.309954 5.216096 11.583681 4.638586 28 C 5.373044 4.838837 6.564552 12.912240 5.451627 29 C 6.065412 5.296596 7.223297 13.976323 6.130124 30 C 5.827479 5.248700 6.683728 13.808641 6.073695 31 C 4.845507 4.745993 5.348103 12.568459 5.338824 32 H 2.099663 2.152073 6.403161 9.774075 1.080750 33 H 3.229925 2.150881 6.134312 12.304577 3.150092 34 H 3.217495 4.979441 1.976960 8.180747 4.341018 35 H 5.108580 6.100741 3.321218 10.943529 6.142664 36 H 6.975692 8.973557 3.350934 7.706434 8.281755 37 H 6.982007 9.175316 4.069058 5.637124 8.205638 38 H 8.167507 10.404961 5.836396 3.487778 9.238068 39 H 6.667163 8.741545 4.893224 3.488135 7.547697 40 H 5.161561 7.248524 2.520733 5.647753 6.258843 41 H 4.109483 4.393240 4.984459 10.807246 4.448873 42 H 7.001841 6.003194 8.298367 14.986521 6.937804 43 H 6.624282 5.926033 7.431450 14.701297 6.846826 44 H 3.264475 3.970736 4.034939 10.905954 4.128856 45 H 2.522227 4.196797 2.734164 9.136973 3.756746 46 H 5.583956 6.872669 2.968149 9.612564 6.585672 47 H 6.624211 7.853818 3.464346 10.531146 7.700266 48 H 6.029487 6.830850 4.169258 11.308426 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956881 2.518745 1.506673 2.483358 17 C 7.216382 4.762537 4.810458 3.914174 4.677894 18 C 6.681676 4.355881 4.268418 3.669688 4.344134 19 C 10.416594 8.933506 8.936505 8.922324 9.254547 20 C 7.409496 5.334395 5.286927 4.936466 5.475232 21 C 8.398700 6.367458 6.524061 6.143312 6.765018 22 C 9.285878 7.447342 7.593880 7.342763 7.879341 23 C 9.287186 7.636979 7.628057 7.536795 7.918082 24 C 8.404563 6.804731 6.607453 6.599829 6.859167 25 C 7.419867 5.607573 5.350487 5.236929 5.548545 26 C 3.205170 2.506617 1.523976 2.531176 3.006355 27 C 3.594046 3.568980 2.537009 3.623710 3.675211 28 C 4.222011 4.698986 3.806990 4.768802 4.683464 29 C 4.521130 5.054612 4.348157 5.121300 5.137050 30 C 4.213007 4.367993 3.843130 4.414477 4.679500 31 C 3.557299 3.090508 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181540 6.619168 7.568810 33 H 1.081515 2.856638 3.538436 4.810240 5.840281 34 H 4.351803 2.646194 1.931004 2.508570 3.070566 35 H 4.876038 2.762128 2.165293 1.092967 2.159861 36 H 8.138720 5.719026 5.868395 4.950106 5.679106 37 H 8.633933 6.514798 6.807200 6.304223 7.042336 38 H 10.124765 8.307060 8.553996 8.274184 8.860388 39 H 8.659642 7.269163 6.956552 7.080028 7.201806 40 H 6.866563 5.127091 4.638561 4.612626 4.771436 41 H 3.908484 3.821084 2.739791 3.875013 3.818865 42 H 5.344765 6.099647 5.431096 6.173065 6.106079 43 H 4.865558 5.044486 4.688204 5.085152 5.396686 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189236 46 H 6.002352 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487256 3.722055 1.400473 26 C 3.861005 6.236262 5.758572 10.318902 6.777136 27 C 4.886595 7.252284 6.584914 10.595247 7.417062 28 C 6.136644 8.537552 7.934976 11.942420 8.798403 29 C 6.574808 8.974375 8.560385 12.966979 9.573348 30 C 5.854583 8.179598 7.946958 12.749736 9.092330 31 C 4.506720 6.814240 6.585726 11.490151 7.752051 32 H 6.804143 8.042621 7.147513 9.022836 7.256869 33 H 5.687868 7.593082 7.199478 11.312870 8.078839 34 H 2.488029 4.243598 3.227801 7.126635 3.828781 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673666 3.405600 39 H 6.185303 5.879680 4.636447 2.673585 3.405832 40 H 3.776382 4.027545 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336573 9.862504 6.983311 42 H 7.639927 10.041115 9.638479 13.991993 10.646734 43 H 6.488475 8.720481 8.631209 13.624326 9.850671 44 H 3.342565 5.069290 4.941298 9.816918 6.063097 45 H 2.572014 3.923577 3.506239 8.053287 4.429943 46 H 2.756918 4.791073 4.173847 8.553405 5.068247 47 H 2.695009 4.494715 4.395686 9.426640 5.581003 48 H 3.437686 5.711740 5.399021 10.228907 6.520753 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038044 9.086333 9.047947 7.954691 6.739803 27 C 8.738537 9.656451 9.421633 8.214832 7.122578 28 C 10.120454 11.042317 10.789781 9.564604 8.492862 29 C 10.854581 11.875527 11.751695 10.584789 9.432896 30 C 10.305535 11.423901 11.461383 10.390624 9.153043 31 C 8.942646 10.082188 10.175393 9.153629 7.886722 32 H 8.057337 8.513205 8.222618 7.434690 6.917393 33 H 9.090627 10.065550 10.130599 9.236229 8.169372 34 H 5.154214 6.040917 5.872241 4.756056 3.572892 35 H 6.798314 8.069828 8.394563 7.545692 6.169636 36 H 2.924803 4.245393 5.261254 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129246 8.760771 7.498903 6.507918 42 H 11.933861 12.945198 12.795222 11.608932 10.477282 43 H 11.013737 12.184163 12.307322 11.285665 10.016057 44 H 7.009827 8.170640 8.489921 7.732997 6.498077 45 H 5.365365 6.456637 6.741982 6.029485 4.847019 46 H 6.425030 7.410674 7.279921 6.124894 4.893529 47 H 6.780315 7.933981 8.075671 7.110577 5.798338 48 H 7.825463 8.926271 8.915591 7.805030 6.523240 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532170 5.462006 6.242871 7.012822 7.067965 33 H 3.045914 3.541846 3.909860 3.885642 3.429393 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287323 8.326283 9.605118 10.008582 9.167337 37 H 8.326616 9.165926 10.529941 11.148007 10.475237 38 H 10.060326 10.675462 12.061579 12.863415 12.365181 39 H 8.191126 8.269001 9.570588 10.685176 10.631316 40 H 5.930216 6.197175 7.547904 8.539845 8.353062 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918366 4.970057 4.035700 45 H 3.457269 4.471156 5.688349 6.113937 5.417755 46 H 3.347296 3.693907 4.799847 5.516131 5.289566 47 H 4.007517 4.730844 5.656447 5.989886 5.435206 48 H 2.667807 3.178177 3.938528 4.280685 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969834 4.927912 0.000000 35 H 2.796882 7.125156 4.719166 3.514308 0.000000 36 H 7.806052 8.863881 8.517268 5.284334 5.202043 37 H 9.093738 8.522294 9.255465 5.683280 6.805681 38 H 11.009836 9.281921 10.905770 7.064996 8.938923 39 H 9.467034 7.469968 9.522394 5.036758 8.088368 40 H 7.143059 6.522878 7.582615 2.782094 5.628249 41 H 3.371854 5.124216 4.131594 3.185921 4.516426 42 H 3.388285 7.770973 4.647658 6.937098 6.028659 43 H 2.134574 7.861053 3.941259 6.556686 4.534350 44 H 2.800192 5.165190 2.693356 3.631606 2.579424 45 H 4.099314 4.605136 3.798213 2.526675 3.094746 46 H 4.288232 7.320809 6.178264 2.622839 3.062951 47 H 4.441880 8.546472 6.759163 3.892473 2.514694 48 H 3.111371 7.776526 5.647430 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304478 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753938 4.298274 4.959764 2.479107 0.000000 41 H 8.256802 8.866058 10.171232 7.448361 5.535002 42 H 11.070796 12.231090 13.937437 11.670290 9.564898 43 H 9.656352 11.097760 13.092245 11.580592 9.260355 44 H 5.955228 7.009414 8.973280 8.261361 6.070352 45 H 4.829211 5.475344 7.278106 6.601142 4.538529 46 H 5.804305 6.860687 8.437851 6.353010 4.008975 47 H 5.388534 6.968586 8.867202 7.527342 5.132966 48 H 6.710725 8.105307 9.917954 8.070477 5.680430 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485549 5.967391 4.507336 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479082 6.126364 4.755358 4.377985 47 H 4.895801 6.910306 6.019844 4.914844 4.848755 48 H 3.518343 5.183176 4.621490 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868309950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000005 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2012 708. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 0.000000146 -0.000002978 -0.000001225 2 9 -0.000000988 -0.000001294 -0.000000291 3 9 0.000001031 0.000002815 0.000000852 4 8 0.000000428 0.000000804 0.000000266 5 7 -0.000002024 0.000000761 0.000000899 6 7 -0.000001974 0.000001439 0.000001208 7 7 -0.000002886 0.000002076 0.000001642 8 7 0.000000649 -0.000000719 -0.000000647 9 7 0.000001268 0.000001212 0.000000137 10 6 -0.000002618 0.000002233 0.000001609 11 6 -0.000002483 0.000001151 0.000001084 12 6 -0.000001366 -0.000000287 0.000000242 13 6 -0.000000180 -0.000000052 -0.000000047 14 6 0.000000611 -0.000001034 -0.000000515 15 6 0.000001759 -0.000000876 -0.000000862 16 6 0.000000350 -0.000001523 -0.000000737 17 6 0.000000107 -0.000002573 -0.000001117 18 6 0.000000373 -0.000001515 -0.000000557 19 6 0.000001143 0.000000878 0.000000012 20 6 0.000000647 -0.000000881 -0.000000519 21 6 0.000000226 -0.000001353 -0.000000585 22 6 0.000000360 -0.000000830 -0.000000481 23 6 0.000000988 0.000000191 -0.000000158 24 6 0.000001348 0.000000754 -0.000000069 25 6 0.000001251 0.000000138 -0.000000262 26 6 -0.000000001 0.000000415 0.000000021 27 6 0.000000372 0.000001451 0.000000587 28 6 0.000000560 0.000001737 0.000000636 29 6 0.000000054 0.000001177 0.000000346 30 6 -0.000000547 0.000000070 0.000000270 31 6 -0.000000380 -0.000000383 0.000000036 32 1 -0.000002780 0.000002914 0.000001959 33 1 -0.000002537 0.000000808 0.000001015 34 1 0.000000508 0.000000567 0.000000074 35 1 0.000000129 -0.000001748 -0.000000731 36 1 0.000000046 -0.000003263 -0.000001344 37 1 -0.000000238 -0.000002205 -0.000000836 38 1 0.000000075 -0.000001226 -0.000000515 39 1 0.000001815 0.000001551 0.000000143 40 1 0.000001515 0.000000566 -0.000000202 41 1 0.000000842 0.000002002 0.000000560 42 1 0.000000105 0.000001440 0.000000536 43 1 -0.000000829 -0.000000488 0.000000011 44 1 -0.000001838 -0.000000897 0.000000152 45 1 -0.000001455 -0.000000549 0.000000154 46 1 0.000002237 -0.000000202 -0.000000698 47 1 0.000002266 -0.000001622 -0.000001278 48 1 0.000001912 -0.000000651 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003263 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000046 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 4.46D-11 DEPred=-3.44D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.69104958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 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D102 0.02611 -0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13980 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000013 0.000004 NO Predicted change in Energy=-9.757078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962967 7.948302 6.665646 2 9 0 -2.010530 10.803490 2.889458 3 9 0 2.351586 9.527639 -0.056469 4 8 0 1.107006 8.410745 4.443511 5 7 0 1.133754 11.171704 5.057071 6 7 0 2.183334 10.902717 5.859244 7 7 0 2.699761 12.558010 4.411452 8 7 0 -0.483228 7.355972 6.490845 9 7 0 3.712837 4.223743 12.038450 10 6 0 3.095142 11.758158 5.437207 11 6 0 1.460182 12.154679 4.198902 12 6 0 -0.086822 10.393312 5.138224 13 6 0 -0.044896 9.172985 4.183264 14 6 0 -1.330329 8.308397 4.366559 15 6 0 -1.303934 7.079814 3.447396 16 6 0 -1.463451 7.861280 5.799188 17 6 0 -2.194617 7.256405 8.036311 18 6 0 -0.876039 7.013183 7.769889 19 6 0 2.938077 4.697187 11.319813 20 6 0 0.107408 6.424094 8.696803 21 6 0 -0.143043 6.371286 10.074293 22 6 0 0.779564 5.802820 10.938210 23 6 0 1.975702 5.284879 10.427234 24 6 0 2.242332 5.339652 9.054884 25 6 0 1.310073 5.907211 8.199054 26 6 0 0.061692 9.664241 2.744580 27 6 0 1.175938 9.352366 1.966554 28 6 0 1.266820 9.841253 0.672424 29 6 0 0.287969 10.639842 0.103557 30 6 0 -0.828561 10.956989 0.870735 31 6 0 -0.919292 10.467349 2.162866 32 1 0 4.076000 11.811330 5.887885 33 1 0 0.771424 12.538895 3.458859 34 1 0 0.972244 7.973980 5.304242 35 1 0 -2.195428 8.928859 4.119161 36 1 0 -2.751099 7.052114 8.938945 37 1 0 -1.057134 6.791669 10.479504 38 1 0 0.584309 5.765079 12.003823 39 1 0 3.171250 4.936919 8.667227 40 1 0 1.505682 5.947082 7.133791 41 1 0 1.965945 8.735301 2.374560 42 1 0 0.401512 11.001109 -0.911390 43 1 0 -1.627583 11.577885 0.483153 44 1 0 -0.935372 11.038217 4.904200 45 1 0 -0.170936 10.053468 6.171985 46 1 0 -0.416197 6.479070 3.655977 47 1 0 -2.191971 6.465906 3.611669 48 1 0 -1.283471 7.386423 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828957 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660088 4.226031 4.800651 0.000000 5 N 5.455360 3.836749 5.507663 2.828439 0.000000 6 N 5.988595 5.139841 6.075756 3.061488 1.348130 7 N 7.641812 5.251823 5.409870 4.442713 2.188846 8 N 2.555487 5.214213 7.457857 2.798744 4.385219 9 N 9.343753 12.639385 13.276723 9.055630 10.181625 10 C 7.261181 5.785352 5.975664 4.018120 2.082180 11 C 6.583516 3.947935 5.079776 3.768503 1.345083 12 C 4.072260 2.987616 5.803452 2.416283 1.449926 13 C 4.022090 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882705 2.440696 3.840187 15 C 3.723412 3.830971 5.624210 2.928525 5.027618 16 C 1.734033 4.174018 7.184705 2.957537 4.272601 17 C 1.716917 6.253462 9.556126 5.014123 5.939991 18 C 2.539502 6.282682 8.831303 4.117090 5.356486 19 C 8.188611 11.525907 12.373238 8.026634 9.186778 20 C 3.984471 7.575620 9.554480 4.799632 6.069665 21 C 4.696576 8.646027 10.900370 6.117820 7.060222 22 C 6.071609 9.877941 11.714456 7.006397 7.971083 23 C 6.755281 10.156927 11.315932 6.806659 8.012630 24 C 6.293541 9.271075 10.028356 5.655558 7.157114 25 C 4.977576 7.949324 9.074464 4.518077 6.133354 26 C 5.240970 2.369173 3.620518 2.355908 2.961313 27 C 6.417429 3.620924 2.346378 2.650796 3.586511 28 C 7.575822 4.072120 1.344007 4.036458 4.583987 29 C 7.802178 3.615401 2.349706 4.947211 5.053269 30 C 6.869417 2.344324 3.607781 4.795260 4.628412 31 C 5.549525 1.353413 4.062899 3.679245 3.617670 32 H 8.066905 6.859457 6.597286 4.739738 3.123490 33 H 6.730728 3.327929 4.891022 4.257203 2.134192 34 H 4.164128 4.768044 5.749231 0.974568 3.211327 35 H 2.834642 2.249577 6.202399 3.358529 4.122315 36 H 2.452739 7.156644 10.634053 6.077810 6.865279 37 H 4.417637 8.637851 11.406649 6.613480 7.306674 38 H 6.770950 10.732680 12.756596 8.026897 8.819912 39 H 7.120630 9.728829 9.891887 5.845369 7.487133 40 H 4.918624 7.345937 8.076866 3.669629 5.634516 41 H 6.582322 4.511638 2.585811 2.263553 3.718126 42 H 8.834638 4.505935 2.589362 5.990215 6.015630 43 H 7.292485 2.556686 4.508713 5.761354 5.358236 44 H 4.094070 2.295702 6.139558 3.359635 2.079055 45 H 3.531411 3.836876 6.740419 2.705420 2.048341 46 H 4.207468 4.672264 5.544064 2.582969 5.136752 47 H 3.481194 4.401039 6.593432 3.918879 5.940889 48 H 4.619397 3.527789 4.881479 3.307983 5.218765 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482061 6.443329 0.000000 9 N 9.226628 11.342725 7.628482 0.000000 10 C 1.319579 1.359508 5.770106 10.036203 0.000000 11 C 2.201611 1.320761 5.661928 11.376850 2.088952 12 C 2.435769 3.602660 3.348455 10.005703 3.475211 13 C 3.281142 4.363898 2.969613 10.015963 4.256211 14 C 4.615673 5.856864 2.477354 10.048673 5.712436 15 C 5.708997 6.853438 3.164238 10.350427 6.722955 16 C 4.748999 6.427863 1.301753 8.885607 6.008116 17 C 6.099317 8.074748 2.308079 7.753204 7.416379 18 C 5.304602 7.403414 1.381216 6.859983 6.612599 19 C 8.300365 10.467797 6.487943 1.157946 9.191683 20 C 5.693793 7.918930 2.466475 5.385839 6.928474 21 C 6.611545 8.855780 3.731813 4.830907 7.810685 22 C 7.333172 9.587404 4.877087 3.508291 8.431429 23 C 7.243601 9.466379 5.082413 2.596086 8.249658 24 C 6.415862 8.595079 4.250709 3.508461 7.417014 25 C 5.585014 7.778836 2.869289 4.832008 6.711769 26 C 3.966903 4.255792 4.433909 11.371275 4.564706 27 C 4.309462 4.309955 5.216094 11.583683 4.638599 28 C 5.373063 4.838845 6.564550 12.912241 5.451645 29 C 6.065430 5.296609 7.223295 13.976327 6.130144 30 C 5.827494 5.248715 6.683728 13.808648 6.073713 31 C 4.845518 4.746004 5.348104 12.568468 5.338836 32 H 2.099663 2.152073 6.403151 9.774089 1.080750 33 H 3.229925 2.150880 6.134312 12.304595 3.150092 34 H 3.217495 4.979430 1.976957 8.180751 4.341012 35 H 5.108577 6.100741 3.321218 10.943530 6.142663 36 H 6.975696 8.973570 3.350934 7.706432 8.281760 37 H 6.981988 9.175304 4.069055 5.637125 8.205619 38 H 8.167500 10.404957 5.836394 3.487779 9.238058 39 H 6.667195 8.741564 4.893227 3.488134 7.547723 40 H 5.161589 7.248539 2.520737 5.647753 6.258864 41 H 4.109498 4.393235 4.984456 10.807245 4.448882 42 H 7.001861 6.003211 8.298366 14.986525 6.937827 43 H 6.624296 5.926052 7.431451 14.701305 6.846845 44 H 3.264474 3.970738 4.034947 10.905980 4.128856 45 H 2.522225 4.196797 2.734169 9.137002 3.756745 46 H 5.583959 6.872659 2.968153 9.612559 6.585670 47 H 6.624212 7.853816 3.464343 10.531129 7.700265 48 H 6.029497 6.830851 4.169260 11.308423 6.893017 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340061 1.550131 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827466 3.914017 2.551087 1.534592 0.000000 16 C 5.435239 2.956884 2.518746 1.506673 2.483357 17 C 7.216394 4.762551 4.810463 3.914174 4.677889 18 C 6.681680 4.355891 4.268421 3.669688 4.344131 19 C 10.416609 8.933526 8.936512 8.922325 9.254541 20 C 7.409502 5.334407 5.286931 4.936466 5.475229 21 C 8.398701 6.367466 6.524061 6.143311 6.765016 22 C 9.285883 7.447353 7.593882 7.342762 7.879338 23 C 9.287197 7.636996 7.628063 7.536795 7.918077 24 C 8.404577 6.804753 6.607461 6.599829 6.859161 25 C 7.419879 5.607592 5.350495 5.236930 5.548539 26 C 3.205169 2.506618 1.523976 2.531176 3.006352 27 C 3.594041 3.568981 2.537009 3.623709 3.675208 28 C 4.222011 4.698988 3.806990 4.768801 4.683460 29 C 4.521136 5.054614 4.348158 5.121300 5.137044 30 C 4.213016 4.367995 3.843130 4.414476 4.679493 31 C 3.557306 3.090509 2.553811 3.112280 3.643262 32 H 3.132580 4.461150 5.181543 6.619167 7.568813 33 H 1.081515 2.856638 3.538430 4.810239 5.840275 34 H 4.351794 2.646195 1.931005 2.508570 3.070569 35 H 4.876039 2.762124 2.165293 1.092967 2.159861 36 H 8.138738 5.719043 5.868401 4.950106 5.679099 37 H 8.633928 6.514799 6.807198 6.304221 7.042335 38 H 10.124768 8.307069 8.553997 8.274183 8.860385 39 H 8.659662 7.269189 6.956564 7.080030 7.201799 40 H 6.866579 5.127115 4.638572 4.612628 4.771428 41 H 3.908474 3.821085 2.739791 3.875013 3.818864 42 H 5.344773 6.099650 5.431097 6.173064 6.106072 43 H 4.865571 5.044487 4.688205 5.085150 5.396678 44 H 2.735436 1.091195 2.189015 2.810154 4.234037 45 H 3.311901 1.091434 2.178566 2.765688 4.189235 46 H 6.002342 4.198432 2.770031 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239753 2.812239 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430061 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608747 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195670 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155740 3.758945 2.487256 3.722055 1.400474 26 C 3.861005 6.236267 5.758574 10.318907 6.777138 27 C 4.886594 7.252285 6.584913 10.595248 7.417060 28 C 6.136643 8.537553 7.934975 11.942421 8.798402 29 C 6.574808 8.974378 8.560386 12.966982 9.573349 30 C 5.854584 8.179604 7.946961 12.749743 9.092333 31 C 4.506722 6.814247 6.585730 11.490159 7.752055 32 H 6.804137 8.042619 7.147506 9.022846 7.256863 33 H 5.687872 7.593100 7.199486 11.312885 8.078847 34 H 2.488028 4.243598 3.227800 7.126638 3.828780 35 H 2.120851 4.259245 4.328789 9.803536 5.703658 36 H 3.488676 1.079887 2.209991 6.601587 2.936683 37 H 4.818145 2.734784 2.724680 4.588539 2.160855 38 H 6.861841 5.068297 4.649363 2.673666 3.405600 39 H 6.185304 5.879677 4.636446 2.673585 3.405832 40 H 3.776383 4.027541 2.685849 4.597475 2.150748 41 H 4.924708 7.180030 6.336571 9.862503 6.983308 42 H 7.639927 10.041118 9.638480 13.991995 10.646734 43 H 6.488476 8.720488 8.631213 13.624334 9.850675 44 H 3.342574 5.069311 4.941314 9.816942 6.063114 45 H 2.572015 3.923590 3.506251 8.053313 4.429959 46 H 2.756919 4.791070 4.173848 8.553400 5.068246 47 H 2.695005 4.494703 4.395678 9.426625 5.580993 48 H 3.437685 5.711734 5.399020 10.228904 6.520751 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086335 9.047951 7.954697 6.739808 27 C 8.738534 9.656448 9.421633 8.214834 7.122579 28 C 10.120451 11.042315 10.789781 9.564605 8.492862 29 C 10.854580 11.875527 11.751697 10.584791 9.432898 30 C 10.305537 11.423904 11.461388 10.390629 9.153048 31 C 8.942649 10.082192 10.175400 9.153636 7.886729 32 H 8.057320 8.513194 8.222622 7.434705 6.917404 33 H 9.090633 10.065558 10.130611 9.236242 8.169383 34 H 5.154210 6.040915 5.872243 4.756062 3.572898 35 H 6.798313 8.069828 8.394564 7.545694 6.169637 36 H 2.924808 4.245395 5.261252 5.280183 4.283850 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.326000 9.129241 8.760768 7.498903 6.507917 42 H 11.933861 12.945198 12.795224 11.608934 10.477283 43 H 11.013741 12.184168 12.307329 11.285671 10.016062 44 H 7.009842 8.170658 8.489944 7.733021 6.498100 45 H 5.365375 6.456653 6.742006 6.029514 4.847045 46 H 6.425030 7.410673 7.279917 6.124888 4.893525 47 H 6.780307 7.933971 8.075657 7.110561 5.798323 48 H 7.825462 8.926270 8.915589 7.805027 6.523238 26 27 28 29 30 26 C 0.000000 27 C 1.394322 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824536 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384768 32 H 5.532181 5.462023 6.242894 7.012846 7.067986 33 H 3.045906 3.541831 3.909847 3.885637 3.429397 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743146 4.022336 4.969871 5.021931 4.066191 36 H 7.287329 8.326285 9.605120 10.008587 9.167345 37 H 8.326614 9.165921 10.529936 11.148005 10.475237 38 H 10.060327 10.675458 12.061576 12.863415 12.365184 39 H 8.191134 8.269006 9.570591 10.685181 10.631323 40 H 5.930223 6.197179 7.547906 8.539848 8.353067 41 H 2.150819 1.082288 2.146898 3.405926 3.873842 42 H 3.907533 3.405973 2.145342 1.083293 2.165871 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746981 3.991176 4.918364 4.970055 4.035697 45 H 3.457270 4.471159 5.688352 6.113938 5.417755 46 H 3.347288 3.693897 4.799834 5.516118 5.289553 47 H 4.007516 4.730842 5.656444 5.989883 5.435203 48 H 2.667806 3.178179 3.938526 4.280679 3.910517 31 32 33 34 35 31 C 0.000000 32 H 6.374559 0.000000 33 H 2.971434 4.165303 0.000000 34 H 4.434302 4.969829 4.927902 0.000000 35 H 2.796884 7.125155 4.719170 3.514307 0.000000 36 H 7.806061 8.863881 8.517293 5.284334 5.202044 37 H 9.093739 8.522267 9.255468 5.683272 6.805679 38 H 11.009840 9.281905 10.905778 7.064992 8.938923 39 H 9.467043 7.469996 9.522410 5.036768 8.088370 40 H 7.143066 6.522900 7.582628 2.782107 5.628250 41 H 3.371853 5.124230 4.131574 3.185920 4.516428 42 H 3.388285 7.771002 4.647655 6.937098 6.028661 43 H 2.134573 7.861074 3.941268 6.556686 4.534351 44 H 2.800190 5.165190 2.693362 3.631608 2.579422 45 H 4.099313 4.605134 3.798216 2.526680 3.094737 46 H 4.288222 7.320809 6.178250 2.622842 3.062951 47 H 4.441879 8.546472 6.759160 3.892472 2.514697 48 H 3.111364 7.776537 5.647423 3.724598 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304490 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294609 4.960210 4.302439 0.000000 40 H 4.753931 4.298274 4.959765 2.479107 0.000000 41 H 8.256801 8.866050 10.171226 7.448364 5.535005 42 H 11.070800 12.231088 13.937437 11.670294 9.564900 43 H 9.656361 11.097762 13.092250 11.580600 9.260360 44 H 5.955253 7.009423 8.973296 8.261389 6.070376 45 H 4.829227 5.475345 7.278119 6.601175 4.538560 46 H 5.804300 6.860689 8.437851 6.353002 4.008968 47 H 5.388519 6.968582 8.867194 7.527324 5.132948 48 H 6.710717 8.105306 9.917953 8.070473 5.680427 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485547 5.967389 4.507334 0.000000 45 H 4.552390 7.169374 6.066999 1.778024 0.000000 46 H 3.522387 6.479068 6.126351 4.755357 4.377987 47 H 4.895800 6.910303 6.019840 4.914845 4.848752 48 H 3.518349 5.183169 4.621479 4.442038 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358661 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8860395346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000001 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2006. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3274 2988. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000050 -0.000002777 -0.000001173 2 9 -0.000001014 -0.000001335 -0.000000225 3 9 0.000000966 0.000002831 0.000000910 4 8 0.000000530 0.000000823 0.000000184 5 7 -0.000001902 0.000000710 0.000000649 6 7 -0.000002068 0.000001255 0.000001045 7 7 -0.000002898 0.000002186 0.000001769 8 7 0.000000578 -0.000001119 -0.000000353 9 7 0.000001339 0.000001356 0.000000219 10 6 -0.000002519 0.000002258 0.000001507 11 6 -0.000002522 0.000001232 0.000001319 12 6 -0.000001509 -0.000000327 0.000000279 13 6 -0.000000141 0.000000133 0.000000183 14 6 0.000000471 -0.000001152 -0.000000685 15 6 0.000001860 -0.000000879 -0.000000834 16 6 0.000000476 -0.000001544 -0.000000673 17 6 0.000000276 -0.000002566 -0.000001107 18 6 0.000000563 -0.000001446 -0.000000933 19 6 0.000001164 0.000000685 0.000000030 20 6 0.000000596 -0.000000910 -0.000000584 21 6 0.000000201 -0.000001428 -0.000000698 22 6 0.000000347 -0.000000845 -0.000000390 23 6 0.000000957 0.000000283 -0.000000223 24 6 0.000001410 0.000000752 -0.000000099 25 6 0.000001089 0.000000245 -0.000000248 26 6 -0.000000046 0.000000284 0.000000346 27 6 0.000000670 0.000001390 0.000000216 28 6 0.000000388 0.000001863 0.000000581 29 6 0.000000066 0.000001092 0.000000575 30 6 -0.000000273 0.000000076 -0.000000060 31 6 -0.000000660 -0.000000162 -0.000000027 32 1 -0.000002767 0.000002871 0.000001915 33 1 -0.000002581 0.000000777 0.000001026 34 1 0.000000449 0.000000547 0.000000094 35 1 0.000000087 -0.000001703 -0.000000766 36 1 0.000000041 -0.000003187 -0.000001309 37 1 -0.000000271 -0.000002227 -0.000000831 38 1 0.000000075 -0.000001239 -0.000000518 39 1 0.000001847 0.000001599 0.000000157 40 1 0.000001523 0.000000592 -0.000000138 41 1 0.000000852 0.000001942 0.000000611 42 1 0.000000099 0.000001450 0.000000627 43 1 -0.000000798 -0.000000476 0.000000059 44 1 -0.000001821 -0.000000886 0.000000159 45 1 -0.000001444 -0.000000594 0.000000182 46 1 0.000002217 -0.000000219 -0.000000689 47 1 0.000002236 -0.000001606 -0.000001276 48 1 0.000001916 -0.000000603 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003187 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000086 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= -1.73D-11 DEPred=-9.76D-12 R= 1.77D+00 Trust test= 1.77D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.75229283D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 -0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 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-0.00736 D11 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D12 -3.07935 -0.00000 0.00000 -0.00001 -0.00001 -3.07936 D13 0.07108 0.00000 0.00000 -0.00001 -0.00001 0.07106 D14 -1.57114 0.00000 0.00000 0.00002 0.00002 -1.57112 D15 2.57387 0.00000 0.00000 0.00002 0.00002 2.57389 D16 0.52130 0.00000 0.00000 0.00002 0.00002 0.52132 D17 1.49398 0.00000 0.00000 0.00003 0.00003 1.49401 D18 -0.64419 0.00000 0.00000 0.00003 0.00003 -0.64416 D19 -2.69676 0.00000 0.00000 0.00003 0.00003 -2.69673 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 -0.00000 -0.00000 0.00498 D25 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D26 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12762 -0.00000 0.00000 -0.00001 -0.00001 -3.12763 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14125 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3.14156 D85 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11661 D88 0.01580 0.00000 0.00000 -0.00000 -0.00000 0.01579 D89 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00619 D92 -3.13156 0.00000 0.00000 -0.00000 -0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13783 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00420 -0.00000 0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 0.00000 0.00000 0.00000 0.02612 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000027 0.000004 NO Predicted change in Energy=-3.922001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962968 7.948311 6.665643 2 9 0 -2.010522 10.803495 2.889478 3 9 0 2.351582 9.527658 -0.056472 4 8 0 1.107004 8.410714 4.443496 5 7 0 1.133766 11.171679 5.057065 6 7 0 2.183368 10.902676 5.859205 7 7 0 2.699747 12.558016 4.411450 8 7 0 -0.483237 7.355951 6.490836 9 7 0 3.712845 4.223798 12.038470 10 6 0 3.095159 11.758135 5.437170 11 6 0 1.460165 12.154683 4.198920 12 6 0 -0.086807 10.393283 5.138233 13 6 0 -0.044894 9.172966 4.183260 14 6 0 -1.330332 8.308383 4.366551 15 6 0 -1.303942 7.079803 3.447385 16 6 0 -1.463457 7.861266 5.799180 17 6 0 -2.194621 7.256414 8.036309 18 6 0 -0.876046 7.013175 7.769883 19 6 0 2.938081 4.697225 11.319827 20 6 0 0.107400 6.424090 8.696801 21 6 0 -0.143060 6.371272 10.074289 22 6 0 0.779549 5.802818 10.938210 23 6 0 1.975700 5.284899 10.427241 24 6 0 2.242339 5.339681 9.054894 25 6 0 1.310077 5.907228 8.199059 26 6 0 0.061693 9.664236 2.744582 27 6 0 1.175937 9.352365 1.966550 28 6 0 1.266819 9.841268 0.672427 29 6 0 0.287972 10.639870 0.103571 30 6 0 -0.828556 10.957013 0.870754 31 6 0 -0.919288 10.467356 2.162879 32 1 0 4.076029 11.811300 5.887824 33 1 0 0.771386 12.538915 3.458904 34 1 0 0.972243 7.973948 5.304226 35 1 0 -2.195427 8.928851 4.119153 36 1 0 -2.751101 7.052139 8.938947 37 1 0 -1.057162 6.791637 10.479496 38 1 0 0.584287 5.765070 12.003822 39 1 0 3.171267 4.936966 8.667242 40 1 0 1.505694 5.947107 7.133798 41 1 0 1.965941 8.735290 2.374547 42 1 0 0.401516 11.001150 -0.911371 43 1 0 -1.627574 11.577920 0.483182 44 1 0 -0.935361 11.038189 4.904230 45 1 0 -0.170903 10.053428 6.171991 46 1 0 -0.416215 6.479048 3.655971 47 1 0 -2.191988 6.465906 3.611647 48 1 0 -1.283466 7.386416 2.399208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828939 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660089 4.226031 4.800651 0.000000 5 N 5.455351 3.836736 5.507645 2.828446 0.000000 6 N 5.988605 5.139827 6.075706 3.061481 1.348130 7 N 7.641800 5.251797 5.409863 4.442743 2.188846 8 N 2.555487 5.214206 7.457865 2.798748 4.385222 9 N 9.343755 12.639359 13.276731 9.055623 10.181587 10 C 7.261186 5.785331 5.975620 4.018131 2.082180 11 C 6.583494 3.947912 5.079788 3.768533 1.345083 12 C 4.072244 2.987617 5.803448 2.416283 1.449927 13 C 4.022084 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978252 5.882708 2.440696 3.840189 15 C 3.723420 3.830979 5.624221 2.928519 5.027618 16 C 1.734033 4.174010 7.184709 2.957540 4.272602 17 C 1.716917 6.253443 9.556129 5.014124 5.939979 18 C 2.539502 6.282668 8.831310 4.117093 5.356480 19 C 8.188612 11.525884 12.373247 8.026629 9.186745 20 C 3.984472 7.575604 9.554489 4.799634 6.069654 21 C 4.696573 8.646012 10.900382 6.117828 7.060221 22 C 6.071607 9.877923 11.714468 7.006402 7.971073 23 C 6.755282 10.156906 11.315942 6.806656 8.012604 24 C 6.293544 9.271054 10.028363 5.655548 7.157078 25 C 4.977580 7.949306 9.074472 4.518068 6.133323 26 C 5.240963 2.369173 3.620518 2.355908 2.961301 27 C 6.417427 3.620924 2.346378 2.650796 3.586498 28 C 7.575819 4.072120 1.344007 4.036457 4.583967 29 C 7.802172 3.615401 2.349706 4.947211 5.053246 30 C 6.869407 2.344325 3.607781 4.795260 4.628390 31 C 5.549513 1.353413 4.062899 3.679245 3.617653 32 H 8.066918 6.859435 6.597226 4.739744 3.123489 33 H 6.730692 3.327902 4.891069 4.257241 2.134192 34 H 4.164132 4.768043 5.749232 0.974567 3.211333 35 H 2.834641 2.249574 6.202396 3.358529 4.122316 36 H 2.452738 7.156620 10.634056 6.077811 6.865261 37 H 4.417631 8.637839 11.406663 6.613495 7.306687 38 H 6.770946 10.732662 12.756609 8.026904 8.819908 39 H 7.120635 9.728806 9.891891 5.845352 7.487084 40 H 4.918630 7.345919 8.076871 3.669610 5.634474 41 H 6.582323 4.511638 2.585811 2.263553 3.718119 42 H 8.834632 4.505934 2.589361 5.990215 6.015605 43 H 7.292473 2.556686 4.508712 5.761353 5.358213 44 H 4.094034 2.295708 6.139566 3.359636 2.079054 45 H 3.531408 3.836886 6.740410 2.705412 2.048342 46 H 4.207471 4.672277 5.544092 2.582968 5.136759 47 H 3.481210 4.401039 6.593440 3.918878 5.940890 48 H 4.619407 3.527805 4.881480 3.307967 5.218757 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482075 6.443346 0.000000 9 N 9.226594 11.342707 7.628481 0.000000 10 C 1.319579 1.359508 5.770126 10.036182 0.000000 11 C 2.201611 1.320761 5.661936 11.376821 2.088952 12 C 2.435770 3.602661 3.348443 10.005657 3.475212 13 C 3.281134 4.363908 2.969612 10.015947 4.256210 14 C 4.615675 5.856870 2.477354 10.048672 5.712441 15 C 5.708990 6.853449 3.164240 10.350443 6.722956 16 C 4.749011 6.427870 1.301753 8.885607 6.008129 17 C 6.099327 8.074740 2.308079 7.753206 7.416387 18 C 5.304613 7.403420 1.381215 6.859984 6.612614 19 C 8.300338 10.467785 6.487942 1.157947 9.191669 20 C 5.693797 7.918935 2.466475 5.385840 6.928487 21 C 6.611567 8.855795 3.731815 4.830907 7.810713 22 C 7.333182 9.587412 4.877088 3.508290 8.431448 23 C 7.243583 9.466373 5.082412 2.596086 8.249654 24 C 6.415825 8.595065 4.250706 3.508462 7.416993 25 C 5.584985 7.778827 2.869286 4.832009 6.711756 26 C 3.966877 4.255789 4.433909 11.371264 4.564686 27 C 4.309425 4.309957 5.216099 11.583681 4.638572 28 C 5.373018 4.838832 6.564555 12.912241 5.451604 29 C 6.065386 5.296580 7.223298 13.976321 6.130097 30 C 5.827459 5.248681 6.683728 13.808635 6.073672 31 C 4.845492 4.745981 5.348102 12.568451 5.338808 32 H 2.099663 2.152073 6.403176 9.774075 1.080750 33 H 3.229925 2.150880 6.134313 12.304565 3.150092 34 H 3.217495 4.979458 1.976963 8.180744 4.341028 35 H 5.108582 6.100738 3.321218 10.943527 6.142664 36 H 6.975703 8.973554 3.350934 7.706436 8.281764 37 H 6.982031 9.175329 4.069059 5.637124 8.205664 38 H 8.167519 10.404970 5.836396 3.487778 9.238086 39 H 6.667137 8.741539 4.893223 3.488136 7.547682 40 H 5.161540 7.248521 2.520731 5.647754 6.258833 41 H 4.109461 4.393253 4.984464 10.807250 4.448863 42 H 7.001813 6.003176 8.298369 14.986520 6.937774 43 H 6.624263 5.926009 7.431449 14.701288 6.846801 44 H 3.264477 3.970732 4.034924 10.905922 4.128855 45 H 2.522231 4.196796 2.734154 9.136939 3.756748 46 H 5.583955 6.872686 2.968150 9.612574 6.585680 47 H 6.624212 7.853825 3.464353 10.531165 7.700270 48 H 6.029477 6.830852 4.169258 11.308433 6.893003 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340073 1.550130 0.000000 14 C 4.754892 2.547284 1.559951 0.000000 15 C 5.827478 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956877 2.518744 1.506673 2.483359 17 C 7.216374 4.762527 4.810455 3.914174 4.677897 18 C 6.681674 4.355870 4.268416 3.669688 4.344137 19 C 10.416585 8.933483 8.936497 8.922324 9.254555 20 C 7.409494 5.334380 5.286924 4.936466 5.475237 21 C 8.398699 6.367447 6.524059 6.143312 6.765022 22 C 9.285875 7.447327 7.593877 7.342763 7.879346 23 C 9.287179 7.636958 7.628051 7.536795 7.918089 24 C 8.404555 6.804707 6.607445 6.599828 6.859176 25 C 7.419861 5.607551 5.350480 5.236929 5.548553 26 C 3.205175 2.506617 1.523976 2.531176 3.006358 27 C 3.594057 3.568978 2.537009 3.623711 3.675215 28 C 4.222017 4.698984 3.806990 4.768803 4.683470 29 C 4.521125 5.054610 4.348157 5.121302 5.137057 30 C 4.212997 4.367993 3.843130 4.414478 4.679506 31 C 3.557292 3.090508 2.553811 3.112280 3.643272 32 H 3.132580 4.461150 5.181539 6.619172 7.568811 33 H 1.081515 2.856638 3.538448 4.810243 5.840293 34 H 4.351818 2.646190 1.931004 2.508572 3.070566 35 H 4.876034 2.762130 2.165293 1.092967 2.159860 36 H 8.138709 5.719015 5.868392 4.950106 5.679110 37 H 8.633935 6.514793 6.807202 6.304224 7.042338 38 H 10.124763 8.307047 8.553994 8.274184 8.860392 39 H 8.659631 7.269136 6.956542 7.080028 7.201816 40 H 6.866555 5.127067 4.638551 4.612626 4.771446 41 H 3.908502 3.821082 2.739792 3.875015 3.818868 42 H 5.344759 6.099645 5.431096 6.173066 6.106087 43 H 4.865541 5.044485 4.688204 5.085152 5.396692 44 H 2.735428 1.091195 2.189015 2.810150 4.234037 45 H 3.311898 1.091434 2.178565 2.765696 4.189237 46 H 6.002369 4.198434 2.770037 2.164948 1.092005 47 H 6.785669 4.710259 3.502132 2.169575 1.092006 48 H 5.788164 4.239752 2.812234 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024192 2.501918 3.721187 1.401069 22 C 5.973099 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939433 3.765124 2.454939 2.421185 25 C 4.155740 3.758949 2.487257 3.722056 1.400473 26 C 3.861004 6.236260 5.758571 10.318897 6.777134 27 C 4.886596 7.252285 6.584916 10.595248 7.417064 28 C 6.136645 8.537552 7.934978 11.942422 8.798405 29 C 6.574808 8.974373 8.560385 12.966978 9.573348 30 C 5.854582 8.179593 7.946955 12.749731 9.092327 31 C 4.506718 6.814235 6.585722 11.490144 7.752046 32 H 6.804155 8.042638 7.147531 9.022840 7.256886 33 H 5.687865 7.593066 7.199470 11.312859 8.078832 34 H 2.488033 4.243602 3.227804 7.126633 3.828783 35 H 2.120851 4.259243 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601591 2.936684 37 H 4.818146 2.734775 2.724680 4.588538 2.160855 38 H 6.861842 5.068293 4.649363 2.673665 3.405601 39 H 6.185303 5.879683 4.636447 2.673585 3.405832 40 H 3.776382 4.027547 2.685850 4.597476 2.150748 41 H 4.924712 7.180034 6.336578 9.862508 6.983316 42 H 7.639927 10.041113 9.638479 13.991992 10.646734 43 H 6.488473 8.720475 8.631205 13.624318 9.850667 44 H 3.342553 5.069268 4.941278 9.816887 6.063073 45 H 2.572014 3.923570 3.506227 8.053255 4.429922 46 H 2.756917 4.791074 4.173849 8.553414 5.068250 47 H 2.695012 4.494723 4.395695 9.426658 5.581014 48 H 3.437687 5.711743 5.399023 10.228913 6.520756 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038044 9.086332 9.047943 7.954687 6.739799 27 C 8.738541 9.656454 9.421634 8.214832 7.122579 28 C 10.120457 11.042320 10.789783 9.564606 8.492864 29 C 10.854581 11.875527 11.751694 10.584788 9.432896 30 C 10.305532 11.423897 11.461378 10.390619 9.153040 31 C 8.942641 10.082182 10.175387 9.153623 7.886717 32 H 8.057364 8.513227 8.222627 7.434689 6.917396 33 H 9.090619 10.065540 10.130590 9.236221 8.169365 34 H 5.154219 6.040920 5.872240 4.756051 3.572887 35 H 6.798313 8.069827 8.394562 7.545691 6.169635 36 H 2.924801 4.245392 5.261256 5.280190 4.283857 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326013 9.129252 8.760775 7.498906 6.507920 42 H 11.933862 12.945198 12.795222 11.608932 10.477283 43 H 11.013732 12.184156 12.307315 11.285659 10.016052 44 H 7.009805 8.170615 8.489893 7.732968 6.498050 45 H 5.365350 6.456616 6.741953 6.029451 4.846987 46 H 6.425032 7.410678 7.279928 6.124903 4.893538 47 H 6.780324 7.933993 8.075687 7.110596 5.798355 48 H 7.825465 8.926275 8.915597 7.805036 6.523246 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532156 5.461985 6.242840 7.012789 7.067938 33 H 3.045931 3.541876 3.909886 3.885655 3.429394 34 H 3.199680 3.616850 5.002722 5.884061 5.638903 35 H 2.743142 4.022333 4.969867 5.021927 4.066187 36 H 7.287320 8.326283 9.605118 10.008579 9.167332 37 H 8.326617 9.165931 10.529945 11.148008 10.475234 38 H 10.060325 10.675465 12.061582 12.863415 12.365177 39 H 8.191120 8.269000 9.570589 10.685175 10.631311 40 H 5.930211 6.197174 7.547905 8.539845 8.353059 41 H 2.150820 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746988 3.991183 4.918371 4.970063 4.035706 45 H 3.457269 4.471152 5.688345 6.113935 5.417757 46 H 3.347305 3.693919 4.799861 5.516145 5.289578 47 H 4.007518 4.730846 5.656451 5.989890 5.435209 48 H 2.667808 3.178176 3.938530 4.280692 3.910534 31 32 33 34 35 31 C 0.000000 32 H 6.374526 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434302 4.969843 4.927928 0.000000 35 H 2.796880 7.125158 4.719160 3.514310 0.000000 36 H 7.806046 8.863898 8.517247 5.284338 5.202042 37 H 9.093735 8.522330 9.255457 5.683288 6.805680 38 H 11.009831 9.281949 10.905760 7.065001 8.938922 39 H 9.467026 7.469954 9.522386 5.036749 8.088366 40 H 7.143054 6.522870 7.582610 2.782083 5.628248 41 H 3.371854 5.124199 4.131628 3.185921 4.516425 42 H 3.388285 7.770935 4.647669 6.937098 6.028658 43 H 2.134574 7.861025 3.941248 6.556686 4.534348 44 H 2.800198 5.165190 2.693349 3.631601 2.579423 45 H 4.099316 4.605138 3.798209 2.526665 3.094757 46 H 4.288241 7.320815 6.178286 2.622839 3.062951 47 H 4.441880 8.546476 6.759168 3.892476 2.514691 48 H 3.111377 7.776517 5.647443 3.724586 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304470 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294619 4.960210 4.302439 0.000000 40 H 4.753942 4.298273 4.959764 2.479107 0.000000 41 H 8.256805 8.866066 10.171239 7.448361 5.535003 42 H 11.070793 12.231091 13.937437 11.670290 9.564899 43 H 9.656344 11.097755 13.092238 11.580586 9.260351 44 H 5.955204 7.009396 8.973256 8.261330 6.070324 45 H 4.829204 5.475338 7.278089 6.601103 4.538493 46 H 5.804306 6.860686 8.437854 6.353022 4.008986 47 H 5.388543 6.968592 8.867213 7.527363 5.132986 48 H 6.710729 8.105309 9.917957 8.070483 5.680437 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967397 4.507342 0.000000 45 H 4.552381 7.169370 6.067002 1.778024 0.000000 46 H 3.522405 6.479097 6.126375 4.755358 4.377983 47 H 4.895804 6.910311 6.019846 4.914841 4.848759 48 H 3.518339 5.183184 4.621500 4.442044 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8872581894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000005 -0.000007 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2989 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3481. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2837 2388. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000189 -0.000003006 -0.000001250 2 9 -0.000000972 -0.000001287 -0.000000284 3 9 0.000000985 0.000002806 0.000000869 4 8 0.000000253 0.000000930 0.000000292 5 7 -0.000002199 0.000000729 0.000001235 6 7 -0.000002179 0.000001695 0.000001128 7 7 -0.000002755 0.000002020 0.000001418 8 7 0.000000534 -0.000000660 -0.000000808 9 7 0.000001219 0.000001171 0.000000090 10 6 -0.000002574 0.000002157 0.000001778 11 6 -0.000002537 0.000000923 0.000001038 12 6 -0.000001020 0.000000002 0.000000209 13 6 -0.000000052 -0.000000334 -0.000000203 14 6 0.000000565 -0.000001007 -0.000000450 15 6 0.000001753 -0.000000870 -0.000000875 16 6 0.000000452 -0.000001488 -0.000000748 17 6 0.000000036 -0.000002593 -0.000001076 18 6 0.000000351 -0.000001472 -0.000000539 19 6 0.000001043 0.000001012 -0.000000099 20 6 0.000000653 -0.000000865 -0.000000495 21 6 0.000000257 -0.000001373 -0.000000440 22 6 0.000000601 -0.000000894 -0.000000573 23 6 0.000000964 0.000000166 -0.000000063 24 6 0.000001282 0.000000732 0.000000079 25 6 0.000001428 0.000000060 -0.000000255 26 6 0.000000005 0.000000456 -0.000000037 27 6 0.000000255 0.000001494 0.000000753 28 6 0.000000659 0.000001762 0.000000519 29 6 0.000000100 0.000001133 0.000000321 30 6 -0.000000654 0.000000066 0.000000402 31 6 -0.000000224 -0.000000393 0.000000024 32 1 -0.000002757 0.000002950 0.000001986 33 1 -0.000002550 0.000000828 0.000000984 34 1 0.000000544 0.000000489 0.000000082 35 1 0.000000148 -0.000001782 -0.000000710 36 1 0.000000019 -0.000003276 -0.000001325 37 1 -0.000000271 -0.000002169 -0.000000834 38 1 0.000000051 -0.000001202 -0.000000551 39 1 0.000001776 0.000001536 0.000000119 40 1 0.000001497 0.000000545 -0.000000243 41 1 0.000000813 0.000002029 0.000000534 42 1 0.000000089 0.000001429 0.000000494 43 1 -0.000000856 -0.000000494 -0.000000018 44 1 -0.000001853 -0.000000923 0.000000081 45 1 -0.000001505 -0.000000550 0.000000148 46 1 0.000002252 -0.000000190 -0.000000684 47 1 0.000002279 -0.000001641 -0.000001275 48 1 0.000001904 -0.000000651 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001231 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 0.000000127 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= 1.73D-11 DEPred=-3.92D-11 R=-4.41D-01 Trust test=-4.41D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.66309287D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023881D-03 Quartic linear search produced a step of -0.58972. Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58332 0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 -0.00000 0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 0.00000 -0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 -0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 -0.00000 0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 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 0.000082 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.971445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962963 7.948321 6.665650 2 9 0 -2.010528 10.803489 2.889464 3 9 0 2.351586 9.527647 -0.056469 4 8 0 1.107006 8.410737 4.443507 5 7 0 1.133754 11.171697 5.057070 6 7 0 2.183340 10.902706 5.859234 7 7 0 2.699754 12.558011 4.411451 8 7 0 -0.483232 7.355960 6.490840 9 7 0 3.712840 4.223758 12.038454 10 6 0 3.095144 11.758151 5.437196 11 6 0 1.460174 12.154680 4.198907 12 6 0 -0.086820 10.393302 5.138227 13 6 0 -0.044896 9.172979 4.183262 14 6 0 -1.330329 8.308390 4.366555 15 6 0 -1.303931 7.079806 3.447393 16 6 0 -1.463452 7.861276 5.799185 17 6 0 -2.194615 7.256423 8.036315 18 6 0 -0.876040 7.013183 7.769887 19 6 0 2.938078 4.697196 11.319815 20 6 0 0.107405 6.424092 8.696802 21 6 0 -0.143049 6.371279 10.074291 22 6 0 0.779558 5.802815 10.938209 23 6 0 1.975701 5.284882 10.427234 24 6 0 2.242334 5.339659 9.054886 25 6 0 1.310074 5.907215 8.199054 26 6 0 0.061692 9.664239 2.744580 27 6 0 1.175938 9.352367 1.966553 28 6 0 1.266820 9.841259 0.672425 29 6 0 0.287970 10.639852 0.103562 30 6 0 -0.828560 10.956996 0.870741 31 6 0 -0.919291 10.467350 2.162870 32 1 0 4.076006 11.811322 5.887867 33 1 0 0.771410 12.538899 3.458871 34 1 0 0.972243 7.973968 5.304236 35 1 0 -2.195428 8.928852 4.119155 36 1 0 -2.751095 7.052146 8.938953 37 1 0 -1.057144 6.791656 10.479502 38 1 0 0.584301 5.765071 12.003821 39 1 0 3.171255 4.936933 8.667229 40 1 0 1.505685 5.947090 7.133792 41 1 0 1.965944 8.735299 2.374556 42 1 0 0.401513 11.001123 -0.911383 43 1 0 -1.627581 11.577895 0.483162 44 1 0 -0.935372 11.038207 4.904209 45 1 0 -0.170929 10.053455 6.171986 46 1 0 -0.416197 6.479061 3.655979 47 1 0 -2.191971 6.465901 3.611661 48 1 0 -1.283461 7.386416 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828944 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660085 4.226031 4.800651 0.000000 5 N 5.455343 3.836744 5.507657 2.828440 0.000000 6 N 5.988584 5.139836 6.075741 3.061485 1.348130 7 N 7.641794 5.251814 5.409864 4.442719 2.188846 8 N 2.555487 5.214212 7.457860 2.798747 4.385224 9 N 9.343754 12.639376 13.276725 9.055627 10.181614 10 C 7.261168 5.785344 5.975649 4.018121 2.082180 11 C 6.583495 3.947927 5.079777 3.768510 1.345083 12 C 4.072241 2.987615 5.803451 2.416283 1.449926 13 C 4.022083 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723423 3.830977 5.624214 2.928522 5.027618 16 C 1.734033 4.174014 7.184706 2.957537 4.272599 17 C 1.716917 6.253450 9.556126 5.014121 5.939976 18 C 2.539502 6.282676 8.831305 4.117090 5.356481 19 C 8.188612 11.525899 12.373240 8.026632 9.186769 20 C 3.984472 7.575615 9.554483 4.799633 6.069662 21 C 4.696574 8.646023 10.900374 6.117822 7.060223 22 C 6.071608 9.877936 11.714460 7.006399 7.971081 23 C 6.755281 10.156921 11.315935 6.806658 8.012623 24 C 6.293543 9.271068 10.028358 5.655554 7.157104 25 C 4.977579 7.949318 9.074466 4.518074 6.133345 26 C 5.240963 2.369173 3.620518 2.355908 2.961309 27 C 6.417426 3.620924 2.346378 2.650796 3.586507 28 C 7.575818 4.072120 1.344007 4.036458 4.583980 29 C 7.802173 3.615401 2.349706 4.947211 5.053261 30 C 6.869409 2.344325 3.607781 4.795260 4.628404 31 C 5.549516 1.353413 4.062899 3.679245 3.617664 32 H 8.066895 6.859449 6.597267 4.739738 3.123490 33 H 6.730704 3.327920 4.891033 4.257212 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211331 35 H 2.834641 2.249576 6.202396 3.358529 4.122316 36 H 2.452738 7.156629 10.634052 6.077807 6.865258 37 H 4.417634 8.637848 11.406654 6.613486 7.306679 38 H 6.770948 10.732675 12.756601 8.026899 8.819912 39 H 7.120633 9.728820 9.891887 5.845363 7.487119 40 H 4.918628 7.345930 8.076867 3.669623 5.634503 41 H 6.582321 4.511638 2.585811 2.263553 3.718125 42 H 8.834633 4.505935 2.589361 5.990215 6.015622 43 H 7.292476 2.556686 4.508712 5.761354 5.358228 44 H 4.094044 2.295703 6.139560 3.359635 2.079055 45 H 3.531394 3.836878 6.740416 2.705417 2.048341 46 H 4.207477 4.672272 5.544076 2.582968 5.136754 47 H 3.481213 4.401041 6.593434 3.918878 5.940889 48 H 4.619408 3.527799 4.881478 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482070 6.443337 0.000000 9 N 9.226618 11.342720 7.628481 0.000000 10 C 1.319579 1.359508 5.770116 10.036196 0.000000 11 C 2.201611 1.320761 5.661934 11.376841 2.088952 12 C 2.435769 3.602661 3.348455 10.005689 3.475211 13 C 3.281139 4.363899 2.969615 10.015957 4.256209 14 C 4.615673 5.856865 2.477354 10.048671 5.712437 15 C 5.708993 6.853439 3.164234 10.350426 6.722953 16 C 4.749000 6.427862 1.301753 8.885607 6.008118 17 C 6.099308 8.074734 2.308079 7.753205 7.416369 18 C 5.304602 7.403413 1.381215 6.859983 6.612600 19 C 8.300358 10.467794 6.487942 1.157946 9.191680 20 C 5.693794 7.918931 2.466475 5.385839 6.928478 21 C 6.611553 8.855786 3.731815 4.830907 7.810694 22 C 7.333177 9.587408 4.877088 3.508290 8.431436 23 C 7.243597 9.466378 5.082412 2.596086 8.249658 24 C 6.415852 8.595075 4.250707 3.508462 7.417008 25 C 5.585005 7.778832 2.869286 4.832008 6.711765 26 C 3.966895 4.255789 4.433910 11.371271 4.564699 27 C 4.309452 4.309953 5.216096 11.583682 4.638589 28 C 5.373049 4.838838 6.564552 12.912240 5.451631 29 C 6.065417 5.296597 7.223297 13.976324 6.130128 30 C 5.827483 5.248702 6.683729 13.808643 6.073699 31 C 4.845510 4.745995 5.348104 12.568462 5.338827 32 H 2.099663 2.152073 6.403161 9.774085 1.080750 33 H 3.229925 2.150880 6.134315 12.304586 3.150092 34 H 3.217498 4.979439 1.976960 8.180748 4.341018 35 H 5.108580 6.100741 3.321219 10.943529 6.142664 36 H 6.975682 8.973549 3.350934 7.706435 8.281745 37 H 6.982002 9.175313 4.069058 5.637124 8.205633 38 H 8.167507 10.404963 5.836396 3.487778 9.238068 39 H 6.667179 8.741556 4.893224 3.488135 7.547711 40 H 5.161574 7.248532 2.520733 5.647753 6.258854 41 H 4.109488 4.393238 4.984459 10.807246 4.448875 42 H 7.001846 6.003197 8.298367 14.986522 6.937809 43 H 6.624285 5.926037 7.431451 14.701299 6.846830 44 H 3.264475 3.970737 4.034944 10.905963 4.128856 45 H 2.522226 4.196797 2.734169 9.136983 3.756746 46 H 5.583956 6.872665 2.968144 9.612555 6.585670 47 H 6.624211 7.853817 3.464341 10.531136 7.700265 48 H 6.029489 6.830849 4.169255 11.308419 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827469 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956880 2.518745 1.506673 2.483358 17 C 7.216377 4.762533 4.810456 3.914174 4.677896 18 C 6.681675 4.355882 4.268419 3.669688 4.344132 19 C 10.416602 8.933514 8.936507 8.922323 9.254540 20 C 7.409499 5.334399 5.286929 4.936466 5.475228 21 C 8.398701 6.367461 6.524061 6.143312 6.765015 22 C 9.285882 7.447347 7.593881 7.342762 7.879337 23 C 9.287193 7.636986 7.628060 7.536794 7.918076 24 C 8.404570 6.804739 6.607456 6.599828 6.859160 25 C 7.419873 5.607580 5.350490 5.236928 5.548538 26 C 3.205169 2.506618 1.523976 2.531176 3.006355 27 C 3.594044 3.568980 2.537009 3.623710 3.675211 28 C 4.222011 4.698987 3.806990 4.768801 4.683464 29 C 4.521130 5.054612 4.348157 5.121300 5.137050 30 C 4.213008 4.367994 3.843130 4.414477 4.679500 31 C 3.557300 3.090508 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181540 6.619167 7.568809 33 H 1.081515 2.856638 3.538434 4.810239 5.840280 34 H 4.351802 2.646196 1.931005 2.508569 3.070563 35 H 4.876038 2.762128 2.165293 1.092967 2.159861 36 H 8.138714 5.719021 5.868393 4.950106 5.679109 37 H 8.633932 6.514799 6.807200 6.304223 7.042335 38 H 10.124768 8.307064 8.553997 8.274183 8.860384 39 H 8.659652 7.269173 6.956556 7.080027 7.201798 40 H 6.866570 5.127100 4.638565 4.612625 4.771428 41 H 3.908481 3.821085 2.739792 3.875013 3.818864 42 H 5.344766 6.099648 5.431096 6.173065 6.106079 43 H 4.865560 5.044486 4.688204 5.085152 5.396686 44 H 2.735434 1.091195 2.189015 2.810154 4.234039 45 H 3.311900 1.091434 2.178565 2.765690 4.189235 46 H 6.002349 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487256 3.722055 1.400474 26 C 3.861004 6.236261 5.758572 10.318904 6.777137 27 C 4.886594 7.252283 6.584913 10.595247 7.417062 28 C 6.136643 8.537551 7.934975 11.942420 8.798403 29 C 6.574807 8.974374 8.560385 12.966980 9.573349 30 C 5.854583 8.179597 7.946958 12.749738 9.092331 31 C 4.506720 6.814239 6.585726 11.490154 7.752052 32 H 6.804140 8.042612 7.147510 9.022845 7.256869 33 H 5.687868 7.593079 7.199479 11.312878 8.078842 34 H 2.488028 4.243597 3.227800 7.126636 3.828781 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673666 3.405600 39 H 6.185303 5.879681 4.636446 2.673585 3.405832 40 H 3.776382 4.027545 2.685849 4.597475 2.150748 41 H 4.924709 7.180030 6.336573 9.862504 6.983311 42 H 7.639926 10.041114 9.638479 13.991994 10.646734 43 H 6.488475 8.720480 8.631210 13.624328 9.850672 44 H 3.342565 5.069287 4.941300 9.816926 6.063102 45 H 2.572012 3.923571 3.506241 8.053296 4.429948 46 H 2.756918 4.791075 4.173845 8.553396 5.068242 47 H 2.695009 4.494718 4.395683 9.426630 5.580997 48 H 3.437686 5.711741 5.399019 10.228900 6.520749 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086334 9.047948 7.954693 6.739805 27 C 8.738537 9.656450 9.421633 8.214833 7.122579 28 C 10.120453 11.042317 10.789781 9.564605 8.492863 29 C 10.854581 11.875527 11.751696 10.584790 9.432897 30 C 10.305536 11.423902 11.461384 10.390625 9.153045 31 C 8.942647 10.082189 10.175395 9.153631 7.886724 32 H 8.057334 8.513205 8.222624 7.434701 6.917401 33 H 9.090630 10.065554 10.130605 9.236236 8.169377 34 H 5.154213 6.040917 5.872242 4.756058 3.572894 35 H 6.798315 8.069829 8.394564 7.545692 6.169636 36 H 2.924803 4.245393 5.261255 5.280188 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129245 8.760770 7.498904 6.507918 42 H 11.933861 12.945198 12.795223 11.608933 10.477283 43 H 11.013739 12.184165 12.307324 11.285667 10.016058 44 H 7.009832 8.170646 8.489929 7.733005 6.498085 45 H 5.365368 6.456643 6.741991 6.029495 4.847028 46 H 6.425026 7.410668 7.279913 6.124885 4.893521 47 H 6.780311 7.933975 8.075662 7.110567 5.798329 48 H 7.825460 8.926267 8.915586 7.805023 6.523234 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532172 5.462010 6.242876 7.012827 7.067970 33 H 3.045912 3.541842 3.909855 3.885639 3.429393 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287321 8.326281 9.605117 10.008580 9.167336 37 H 8.326616 9.165925 10.529940 11.148007 10.475238 38 H 10.060326 10.675461 12.061578 12.863416 12.365183 39 H 8.191128 8.269003 9.570589 10.685178 10.631318 40 H 5.930218 6.197176 7.547905 8.539846 8.353063 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991179 4.918366 4.970057 4.035699 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347296 3.693906 4.799846 5.516131 5.289566 47 H 4.007517 4.730843 5.656447 5.989886 5.435207 48 H 2.667807 3.178176 3.938527 4.280685 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374548 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969835 4.927911 0.000000 35 H 2.796882 7.125157 4.719167 3.514307 0.000000 36 H 7.806050 8.863869 8.517265 5.284332 5.202043 37 H 9.093739 8.522287 9.255467 5.683278 6.805682 38 H 11.009838 9.281920 10.905775 7.064996 8.938924 39 H 9.467036 7.469984 9.522402 5.036761 8.088367 40 H 7.143061 6.522889 7.582621 2.782098 5.628248 41 H 3.371854 5.124220 4.131588 3.185920 4.516426 42 H 3.388285 7.770980 4.647655 6.937098 6.028659 43 H 2.134574 7.861058 3.941260 6.556686 4.534349 44 H 2.800192 5.165190 2.693359 3.631608 2.579425 45 H 4.099313 4.605135 3.798214 2.526678 3.094745 46 H 4.288232 7.320807 6.178260 2.622835 3.062951 47 H 4.441881 8.546471 6.759162 3.892469 2.514694 48 H 3.111372 7.776527 5.647428 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304477 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753938 4.298274 4.959764 2.479107 0.000000 41 H 8.256801 8.866056 10.171230 7.448362 5.535004 42 H 11.070794 12.231090 13.937437 11.670291 9.564899 43 H 9.656350 11.097761 13.092247 11.580595 9.260356 44 H 5.955224 7.009416 8.973286 8.261371 6.070360 45 H 4.829204 5.475345 7.278111 6.601154 4.538539 46 H 5.804307 6.860684 8.437846 6.352999 4.008965 47 H 5.388538 6.968585 8.867197 7.527330 5.132955 48 H 6.710727 8.105306 9.917951 8.070468 5.680423 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967390 4.507336 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522393 6.479082 6.126364 4.755358 4.377984 47 H 4.895800 6.910307 6.019845 4.914845 4.848754 48 H 3.518342 5.183176 4.621491 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867986022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000021 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000015 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2726 2594. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2402 625. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000038 -0.000002908 -0.000001195 2 9 -0.000000985 -0.000001319 -0.000000268 3 9 0.000000992 0.000002820 0.000000886 4 8 0.000000455 0.000000832 0.000000206 5 7 -0.000001954 0.000000817 0.000000817 6 7 -0.000001933 0.000001267 0.000001160 7 7 -0.000003008 0.000002108 0.000001699 8 7 0.000000604 -0.000000877 -0.000000423 9 7 0.000001292 0.000001273 0.000000172 10 6 -0.000002615 0.000002250 0.000001591 11 6 -0.000002439 0.000001219 0.000001077 12 6 -0.000001425 -0.000000319 0.000000284 13 6 -0.000000142 -0.000000046 0.000000058 14 6 0.000000567 -0.000001071 -0.000000618 15 6 0.000001778 -0.000000861 -0.000000836 16 6 0.000000424 -0.000001551 -0.000000743 17 6 0.000000201 -0.000002589 -0.000001091 18 6 0.000000456 -0.000001478 -0.000000747 19 6 0.000001191 0.000000778 0.000000053 20 6 0.000000620 -0.000000875 -0.000000545 21 6 0.000000193 -0.000001382 -0.000000678 22 6 0.000000338 -0.000000802 -0.000000432 23 6 0.000000988 0.000000213 -0.000000189 24 6 0.000001368 0.000000748 -0.000000114 25 6 0.000001160 0.000000213 -0.000000248 26 6 -0.000000030 0.000000379 0.000000182 27 6 0.000000550 0.000001408 0.000000403 28 6 0.000000481 0.000001804 0.000000578 29 6 0.000000064 0.000001133 0.000000454 30 6 -0.000000409 0.000000065 0.000000137 31 6 -0.000000560 -0.000000230 -0.000000039 32 1 -0.000002775 0.000002892 0.000001941 33 1 -0.000002542 0.000000785 0.000001038 34 1 0.000000479 0.000000552 0.000000101 35 1 0.000000114 -0.000001716 -0.000000735 36 1 0.000000048 -0.000003232 -0.000001346 37 1 -0.000000238 -0.000002223 -0.000000833 38 1 0.000000072 -0.000001236 -0.000000502 39 1 0.000001832 0.000001564 0.000000147 40 1 0.000001515 0.000000562 -0.000000172 41 1 0.000000836 0.000001972 0.000000594 42 1 0.000000098 0.000001442 0.000000577 43 1 -0.000000815 -0.000000487 0.000000040 44 1 -0.000001851 -0.000000884 0.000000127 45 1 -0.000001448 -0.000000555 0.000000186 46 1 0.000002243 -0.000000211 -0.000000690 47 1 0.000002252 -0.000001616 -0.000001274 48 1 0.000001915 -0.000000628 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000022 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= 7.28D-12 DEPred=-5.97D-11 R=-1.22D-01 Trust test=-1.22D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-6.44587726D-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= 1.83023882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 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D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.931555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962967 7.948308 6.665645 2 9 0 -2.010525 10.803493 2.889469 3 9 0 2.351584 9.527649 -0.056470 4 8 0 1.107006 8.410729 4.443504 5 7 0 1.133759 11.171692 5.057068 6 7 0 2.183351 10.902697 5.859223 7 7 0 2.699751 12.558015 4.411450 8 7 0 -0.483233 7.355960 6.490840 9 7 0 3.712841 4.223771 12.038461 10 6 0 3.095150 11.758148 5.437186 11 6 0 1.460171 12.154682 4.198911 12 6 0 -0.086815 10.393296 5.138229 13 6 0 -0.044895 9.172975 4.183262 14 6 0 -1.330330 8.308389 4.366554 15 6 0 -1.303937 7.079807 3.447390 16 6 0 -1.463454 7.861272 5.799184 17 6 0 -2.194619 7.256411 8.036310 18 6 0 -0.876042 7.013179 7.769886 19 6 0 2.938079 4.697206 11.319820 20 6 0 0.107404 6.424091 8.696802 21 6 0 -0.143051 6.371281 10.074291 22 6 0 0.779557 5.802821 10.938210 23 6 0 1.975701 5.284888 10.427238 24 6 0 2.242334 5.339663 9.054889 25 6 0 1.310074 5.907216 8.199056 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175938 9.352366 1.966552 28 6 0 1.266820 9.841261 0.672426 29 6 0 0.287971 10.639857 0.103565 30 6 0 -0.828558 10.957003 0.870745 31 6 0 -0.919289 10.467353 2.162873 32 1 0 4.076014 11.811317 5.887851 33 1 0 0.771401 12.538905 3.458882 34 1 0 0.972243 7.973962 5.304233 35 1 0 -2.195427 8.928854 4.119156 36 1 0 -2.751100 7.052130 8.938947 37 1 0 -1.057146 6.791657 10.479500 38 1 0 0.584300 5.765079 12.003823 39 1 0 3.171256 4.936937 8.667234 40 1 0 1.505685 5.947089 7.133793 41 1 0 1.965943 8.735295 2.374554 42 1 0 0.401515 11.001132 -0.911380 43 1 0 -1.627577 11.577904 0.483168 44 1 0 -0.935367 11.038201 4.904216 45 1 0 -0.170919 10.053447 6.171988 46 1 0 -0.416205 6.479058 3.655974 47 1 0 -2.191978 6.465904 3.611658 48 1 0 -1.283466 7.386419 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828947 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660088 4.226031 4.800651 0.000000 5 N 5.455354 3.836741 5.507654 2.828443 0.000000 6 N 5.988599 5.139833 6.075729 3.061484 1.348130 7 N 7.641804 5.251807 5.409866 4.442729 2.188846 8 N 2.555487 5.214210 7.457861 2.798747 4.385222 9 N 9.343754 12.639372 13.276727 9.055626 10.181606 10 C 7.261182 5.785339 5.975640 4.018126 2.082180 11 C 6.583502 3.947921 5.079782 3.768519 1.345083 12 C 4.072250 2.987616 5.803451 2.416283 1.449926 13 C 4.022086 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882706 2.440696 3.840188 15 C 3.723418 3.830976 5.624216 2.928522 5.027618 16 C 1.734033 4.174014 7.184707 2.957538 4.272602 17 C 1.716917 6.253452 9.556128 5.014123 5.939983 18 C 2.539502 6.282675 8.831307 4.117092 5.356483 19 C 8.188612 11.525895 12.373243 8.026632 9.186762 20 C 3.984472 7.575613 9.554485 4.799633 6.069661 21 C 4.696574 8.646019 10.900376 6.117823 7.060221 22 C 6.071608 9.877931 11.714462 7.006399 7.971077 23 C 6.755281 10.156917 11.315937 6.806657 8.012618 24 C 6.293542 9.271066 10.028361 5.655554 7.157099 25 C 4.977578 7.949316 9.074469 4.518074 6.133342 26 C 5.240966 2.369173 3.620518 2.355908 2.961307 27 C 6.417428 3.620924 2.346378 2.650796 3.586505 28 C 7.575820 4.072120 1.344007 4.036458 4.583976 29 C 7.802175 3.615401 2.349706 4.947211 5.053256 30 C 6.869411 2.344325 3.607781 4.795260 4.628399 31 C 5.549519 1.353413 4.062899 3.679246 3.617660 32 H 8.066911 6.859444 6.597254 4.739742 3.123490 33 H 6.730707 3.327912 4.891048 4.257223 2.134192 34 H 4.164130 4.768044 5.749232 0.974567 3.211332 35 H 2.834641 2.249576 6.202397 3.358529 4.122315 36 H 2.452738 7.156631 10.634054 6.077810 6.865268 37 H 4.417634 8.637844 11.406655 6.613487 7.306678 38 H 6.770948 10.732669 12.756602 8.026899 8.819908 39 H 7.120632 9.728818 9.891891 5.845362 7.487113 40 H 4.918627 7.345930 8.076871 3.669622 5.634500 41 H 6.582322 4.511638 2.585811 2.263553 3.718123 42 H 8.834635 4.505935 2.589361 5.990215 6.015616 43 H 7.292479 2.556686 4.508712 5.761354 5.358222 44 H 4.094048 2.295705 6.139563 3.359636 2.079054 45 H 3.531407 3.836881 6.740414 2.705415 2.048342 46 H 4.207471 4.672272 5.544078 2.582968 5.136756 47 H 3.481204 4.401040 6.593436 3.918878 5.940890 48 H 4.619403 3.527798 4.881479 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482071 6.443340 0.000000 9 N 9.226612 11.342718 7.628482 0.000000 10 C 1.319579 1.359508 5.770119 10.036195 0.000000 11 C 2.201611 1.320761 5.661934 11.376837 2.088952 12 C 2.435770 3.602661 3.348450 10.005679 3.475211 13 C 3.281138 4.363903 2.969613 10.015954 4.256210 14 C 4.615674 5.856867 2.477354 10.048672 5.712439 15 C 5.708993 6.853444 3.164238 10.350434 6.722955 16 C 4.749006 6.427867 1.301753 8.885607 6.008124 17 C 6.099322 8.074743 2.308079 7.753205 7.416383 18 C 5.304609 7.403418 1.381215 6.859983 6.612609 19 C 8.300353 10.467793 6.487942 1.157947 9.191679 20 C 5.693797 7.918935 2.466475 5.385839 6.928484 21 C 6.611557 8.855788 3.731814 4.830907 7.810700 22 C 7.333178 9.587408 4.877087 3.508290 8.431439 23 C 7.243594 9.466378 5.082412 2.596086 8.249659 24 C 6.415848 8.595078 4.250707 3.508462 7.417009 25 C 5.585004 7.778836 2.869287 4.832008 6.711768 26 C 3.966889 4.255790 4.433909 11.371269 4.564695 27 C 4.309443 4.309956 5.216097 11.583682 4.638584 28 C 5.373038 4.838837 6.564553 12.912241 5.451622 29 C 6.065406 5.296592 7.223297 13.976324 6.130118 30 C 5.827474 5.248694 6.683729 13.808641 6.073689 31 C 4.845504 4.745990 5.348104 12.568459 5.338820 32 H 2.099663 2.152073 6.403166 9.774085 1.080750 33 H 3.229925 2.150880 6.134313 12.304580 3.150092 34 H 3.217496 4.979446 1.976961 8.180747 4.341022 35 H 5.108580 6.100739 3.321218 10.943528 6.142663 36 H 6.975699 8.973560 3.350934 7.706434 8.281761 37 H 6.982008 9.175315 4.069057 5.637124 8.205640 38 H 8.167509 10.404962 5.836395 3.487778 9.238072 39 H 6.667172 8.741558 4.893225 3.488136 7.547710 40 H 5.161571 7.248537 2.520734 5.647754 6.258857 41 H 4.109479 4.393246 4.984460 10.807248 4.448872 42 H 7.001835 6.003190 8.298368 14.986522 6.937797 43 H 6.624277 5.926026 7.431451 14.701296 6.846819 44 H 3.264476 3.970735 4.034935 10.905950 4.128855 45 H 2.522228 4.196797 2.734162 9.136969 3.756747 46 H 5.583957 6.872673 2.968150 9.612566 6.585675 47 H 6.624212 7.853820 3.464347 10.531147 7.700267 48 H 6.029487 6.830851 4.169259 11.308427 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956880 2.518745 1.506673 2.483358 17 C 7.216382 4.762537 4.810458 3.914174 4.677894 18 C 6.681677 4.355880 4.268419 3.669688 4.344134 19 C 10.416598 8.933504 8.936504 8.922324 9.254547 20 C 7.409499 5.334393 5.286927 4.936466 5.475232 21 C 8.398699 6.367455 6.524059 6.143312 6.765019 22 C 9.285878 7.447338 7.593878 7.342762 7.879342 23 C 9.287190 7.636977 7.628057 7.536795 7.918082 24 C 8.404569 6.804731 6.607454 6.599829 6.859168 25 C 7.419874 5.607573 5.350488 5.236929 5.548545 26 C 3.205171 2.506618 1.523976 2.531176 3.006355 27 C 3.594049 3.568980 2.537009 3.623710 3.675212 28 C 4.222013 4.698986 3.806990 4.768802 4.683465 29 C 4.521129 5.054612 4.348157 5.121301 5.137051 30 C 4.213004 4.367994 3.843130 4.414478 4.679501 31 C 3.557296 3.090509 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181541 6.619170 7.568812 33 H 1.081515 2.856638 3.538439 4.810240 5.840283 34 H 4.351807 2.646193 1.931004 2.508571 3.070566 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138721 5.719027 5.868396 4.950106 5.679106 37 H 8.633929 6.514793 6.807198 6.304222 7.042337 38 H 10.124763 8.307055 8.553994 8.274183 8.860389 39 H 8.659652 7.269165 6.956554 7.080029 7.201806 40 H 6.866573 5.127094 4.638564 4.612627 4.771435 41 H 3.908490 3.821084 2.739791 3.875013 3.818865 42 H 5.344764 6.099647 5.431097 6.173065 6.106081 43 H 4.865553 5.044486 4.688204 5.085152 5.396687 44 H 2.735432 1.091195 2.189015 2.810151 4.234037 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002355 4.198433 2.770034 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861005 6.236263 5.758572 10.318902 6.777136 27 C 4.886595 7.252285 6.584915 10.595248 7.417062 28 C 6.136644 8.537553 7.934977 11.942421 8.798404 29 C 6.574808 8.974375 8.560386 12.966980 9.573349 30 C 5.854584 8.179598 7.946958 12.749737 9.092331 31 C 4.506720 6.814241 6.585726 11.490151 7.752051 32 H 6.804147 8.042629 7.147521 9.022847 7.256878 33 H 5.687868 7.593080 7.199478 11.312873 8.078840 34 H 2.488030 4.243600 3.227802 7.126635 3.828782 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734779 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673665 3.405601 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776383 4.027544 2.685849 4.597476 2.150748 41 H 4.924710 7.180032 6.336574 9.862505 6.983313 42 H 7.639927 10.041115 9.638480 13.991994 10.646734 43 H 6.488475 8.720481 8.631209 13.624326 9.850671 44 H 3.342562 5.069286 4.941294 9.816913 6.063093 45 H 2.572015 3.923578 3.506238 8.053282 4.429940 46 H 2.756918 4.791073 4.173848 8.553406 5.068248 47 H 2.695008 4.494715 4.395686 9.426641 5.581003 48 H 3.437686 5.711740 5.399021 10.228908 6.520753 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038043 9.086333 9.047947 7.954693 6.739805 27 C 8.738537 9.656451 9.421634 8.214834 7.122580 28 C 10.120453 11.042317 10.789782 9.564607 8.492865 29 C 10.854580 11.875526 11.751695 10.584791 9.432898 30 C 10.305534 11.423900 11.461383 10.390625 9.153045 31 C 8.942644 10.082187 10.175393 9.153630 7.886724 32 H 8.057344 8.513212 8.222628 7.434704 6.917406 33 H 9.090625 10.065548 10.130601 9.236235 8.169377 34 H 5.154214 6.040917 5.872241 4.756057 3.572894 35 H 6.798313 8.069827 8.394563 7.545692 6.169636 36 H 2.924804 4.245394 5.261254 5.280186 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129246 8.760772 7.498906 6.507920 42 H 11.933861 12.945197 12.795223 11.608934 10.477285 43 H 11.013736 12.184161 12.307322 11.285666 10.016058 44 H 7.009821 8.170634 8.489917 7.732995 6.498076 45 H 5.365360 6.456632 6.741978 6.029483 4.847017 46 H 6.425031 7.410675 7.279922 6.124894 4.893530 47 H 6.780316 7.933982 8.075672 7.110577 5.798338 48 H 7.825464 8.926272 8.915592 7.805031 6.523241 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462003 6.242865 7.012814 7.067958 33 H 3.045919 3.541855 3.909867 3.885645 3.429393 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066189 36 H 7.287324 8.326284 9.605119 10.008582 9.167338 37 H 8.326614 9.165925 10.529939 11.148006 10.475235 38 H 10.060324 10.675461 12.061578 12.863414 12.365179 39 H 8.191128 8.269005 9.570592 10.685179 10.631319 40 H 5.930219 6.197179 7.547908 8.539849 8.353065 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471156 5.688348 6.113937 5.417756 46 H 3.347297 3.693908 4.799848 5.516133 5.289567 47 H 4.007517 4.730844 5.656448 5.989887 5.435208 48 H 2.667807 3.178177 3.938529 4.280687 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374540 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969838 4.927917 0.000000 35 H 2.796882 7.125156 4.719163 3.514308 0.000000 36 H 7.806052 8.863889 8.517267 5.284336 5.202043 37 H 9.093736 8.522298 9.255460 5.683279 6.805679 38 H 11.009834 9.281927 10.905767 7.064996 8.938922 39 H 9.467036 7.469984 9.522403 5.036760 8.088368 40 H 7.143062 6.522894 7.582625 2.782098 5.628249 41 H 3.371854 5.124215 4.131604 3.185921 4.516426 42 H 3.388285 7.770964 4.647660 6.937098 6.028659 43 H 2.134573 7.861045 3.941255 6.556686 4.534350 44 H 2.800194 5.165190 2.693355 3.631605 2.579422 45 H 4.099315 4.605136 3.798212 2.526673 3.094748 46 H 4.288232 7.320812 6.178268 2.622839 3.062951 47 H 4.441881 8.546474 6.759164 3.892473 2.514694 48 H 3.111372 7.776526 5.647433 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304480 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294614 4.960210 4.302439 0.000000 40 H 4.753936 4.298274 4.959765 2.479107 0.000000 41 H 8.256803 8.866057 10.171231 7.448364 5.535007 42 H 11.070796 12.231088 13.937436 11.670294 9.564902 43 H 9.656352 11.097757 13.092243 11.580595 9.260358 44 H 5.955225 7.009405 8.973273 8.261361 6.070352 45 H 4.829213 5.475339 7.278101 6.601141 4.538529 46 H 5.804304 6.860688 8.437853 6.353010 4.008975 47 H 5.388533 6.968588 8.867204 7.527341 5.132964 48 H 6.710724 8.105308 9.917955 8.070477 5.680431 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522395 6.479084 6.126365 4.755357 4.377984 47 H 4.895801 6.910308 6.019845 4.914842 4.848756 48 H 3.518343 5.183178 4.621492 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866634115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000013 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 68. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2432 2177. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 68. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2438 585. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 -0.000002882 -0.000001214 2 9 -0.000000972 -0.000001319 -0.000000262 3 9 0.000000995 0.000002821 0.000000882 4 8 0.000000382 0.000000863 0.000000249 5 7 -0.000002026 0.000000611 0.000000867 6 7 -0.000002181 0.000001572 0.000001134 7 7 -0.000002765 0.000002103 0.000001546 8 7 0.000000537 -0.000000900 -0.000000654 9 7 0.000001266 0.000001263 0.000000129 10 6 -0.000002539 0.000002180 0.000001634 11 6 -0.000002531 0.000001142 0.000001269 12 6 -0.000001316 -0.000000198 0.000000244 13 6 -0.000000079 -0.000000045 -0.000000010 14 6 0.000000486 -0.000001120 -0.000000551 15 6 0.000001839 -0.000000878 -0.000000868 16 6 0.000000475 -0.000001474 -0.000000708 17 6 0.000000141 -0.000002559 -0.000001087 18 6 0.000000463 -0.000001466 -0.000000723 19 6 0.000001200 0.000000789 0.000000077 20 6 0.000000634 -0.000000904 -0.000000516 21 6 0.000000236 -0.000001387 -0.000000574 22 6 0.000000381 -0.000000854 -0.000000453 23 6 0.000000917 0.000000258 -0.000000199 24 6 0.000001381 0.000000747 -0.000000084 25 6 0.000001241 0.000000154 -0.000000255 26 6 -0.000000020 0.000000354 0.000000141 27 6 0.000000432 0.000001467 0.000000496 28 6 0.000000536 0.000001787 0.000000591 29 6 0.000000068 0.000001116 0.000000439 30 6 -0.000000481 0.000000071 0.000000167 31 6 -0.000000436 -0.000000317 0.000000056 32 1 -0.000002765 0.000002916 0.000001945 33 1 -0.000002569 0.000000789 0.000001000 34 1 0.000000498 0.000000525 0.000000079 35 1 0.000000116 -0.000001745 -0.000000741 36 1 0.000000032 -0.000003224 -0.000001311 37 1 -0.000000264 -0.000002203 -0.000000831 38 1 0.000000069 -0.000001229 -0.000000527 39 1 0.000001820 0.000001567 0.000000143 40 1 0.000001517 0.000000578 -0.000000184 41 1 0.000000835 0.000001994 0.000000570 42 1 0.000000094 0.000001445 0.000000549 43 1 -0.000000828 -0.000000486 0.000000013 44 1 -0.000001823 -0.000000904 0.000000129 45 1 -0.000001467 -0.000000564 0.000000142 46 1 0.000002215 -0.000000204 -0.000000692 47 1 0.000002254 -0.000001622 -0.000001275 48 1 0.000001907 -0.000000627 -0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003224 RMS 0.000001226 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 0.000000036 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= -1.77D-11 DEPred=-1.93D-12 R= 9.18D+00 Trust test= 9.18D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.94692634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 -0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23919 0.00000 0.00000 0.00001 0.00001 1.23920 D6 -0.88045 0.00000 0.00000 0.00001 0.00001 -0.88043 D7 -2.97873 -0.00000 0.00000 0.00001 0.00001 -2.97871 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00001 -0.00001 3.08485 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D12 -3.07936 0.00000 0.00000 0.00001 0.00001 -3.07935 D13 0.07107 -0.00000 0.00000 0.00001 0.00001 0.07108 D14 -1.57113 -0.00000 0.00000 -0.00001 -0.00001 -1.57114 D15 2.57388 -0.00000 0.00000 -0.00001 -0.00001 2.57387 D16 0.52131 -0.00000 0.00000 -0.00001 -0.00001 0.52130 D17 1.49400 -0.00000 0.00000 -0.00002 -0.00002 1.49398 D18 -0.64418 -0.00000 0.00000 -0.00002 -0.00002 -0.64420 D19 -2.69675 -0.00000 0.00000 -0.00002 -0.00002 -2.69677 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00498 -0.00000 0.00000 -0.00000 -0.00000 0.00498 D25 3.13729 0.00000 0.00000 -0.00000 -0.00000 3.13729 D26 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D27 -3.12763 0.00000 0.00000 -0.00000 -0.00000 -3.12763 D28 0.01259 -0.00000 0.00000 -0.00000 -0.00000 0.01259 D29 3.14125 -0.00000 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D102 0.02611 -0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.125682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962954 7.948349 6.665662 2 9 0 -2.010533 10.803482 2.889454 3 9 0 2.351592 9.527643 -0.056465 4 8 0 1.107008 8.410749 4.443515 5 7 0 1.133746 11.171709 5.057068 6 7 0 2.183325 10.902729 5.859244 7 7 0 2.699751 12.558016 4.411445 8 7 0 -0.483231 7.355960 6.490842 9 7 0 3.712833 4.223723 12.038442 10 6 0 3.095132 11.758169 5.437203 11 6 0 1.460172 12.154682 4.198897 12 6 0 -0.086828 10.393313 5.138222 13 6 0 -0.044896 9.172985 4.183264 14 6 0 -1.330326 8.308392 4.366558 15 6 0 -1.303922 7.079804 3.447402 16 6 0 -1.463449 7.861284 5.799190 17 6 0 -2.194607 7.256447 8.036325 18 6 0 -0.876036 7.013192 7.769892 19 6 0 2.938074 4.697169 11.319806 20 6 0 0.107407 6.424092 8.696803 21 6 0 -0.143046 6.371273 10.074292 22 6 0 0.779559 5.802801 10.938207 23 6 0 1.975699 5.284864 10.427229 24 6 0 2.242331 5.339648 9.054880 25 6 0 1.310073 5.907212 8.199052 26 6 0 0.061692 9.664239 2.744580 27 6 0 1.175941 9.352367 1.966556 28 6 0 1.266824 9.841254 0.672426 29 6 0 0.287971 10.639840 0.103557 30 6 0 -0.828562 10.956984 0.870732 31 6 0 -0.919293 10.467343 2.162864 32 1 0 4.075990 11.811345 5.887882 33 1 0 0.771414 12.538893 3.458850 34 1 0 0.972242 7.973977 5.304241 35 1 0 -2.195427 8.928849 4.119154 36 1 0 -2.751085 7.052180 8.938967 37 1 0 -1.057139 6.791651 10.479506 38 1 0 0.584302 5.765052 12.003819 39 1 0 3.171250 4.936918 8.667221 40 1 0 1.505684 5.947091 7.133790 41 1 0 1.965949 8.735305 2.374563 42 1 0 0.401515 11.001107 -0.911390 43 1 0 -1.627585 11.577877 0.483149 44 1 0 -0.935380 11.038214 4.904198 45 1 0 -0.170940 10.053470 6.171983 46 1 0 -0.416185 6.479064 3.655991 47 1 0 -2.191958 6.465895 3.611672 48 1 0 -1.283452 7.386409 2.399222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828937 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660080 4.226031 4.800652 0.000000 5 N 5.455326 3.836747 5.507660 2.828438 0.000000 6 N 5.988561 5.139839 6.075754 3.061488 1.348130 7 N 7.641777 5.251821 5.409861 4.442710 2.188846 8 N 2.555487 5.214216 7.457858 2.798748 4.385232 9 N 9.343754 12.639388 13.276721 9.055630 10.181640 10 C 7.261147 5.785350 5.975658 4.018118 2.082180 11 C 6.583481 3.947933 5.079770 3.768500 1.345083 12 C 4.072226 2.987615 5.803452 2.416282 1.449926 13 C 4.022076 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723433 3.830976 5.624213 2.928522 5.027617 16 C 1.734033 4.174014 7.184705 2.957536 4.272596 17 C 1.716917 6.253448 9.556124 5.014116 5.939965 18 C 2.539502 6.282679 8.831303 4.117089 5.356483 19 C 8.188612 11.525910 12.373237 8.026635 9.186793 20 C 3.984472 7.575621 9.554481 4.799633 6.069671 21 C 4.696575 8.646033 10.900373 6.117823 7.060235 22 C 6.071608 9.877947 11.714459 7.006400 7.971099 23 C 6.755282 10.156930 11.315931 6.806660 8.012643 24 C 6.293543 9.271074 10.028353 5.655556 7.157123 25 C 4.977579 7.949322 9.074461 4.518074 6.133359 26 C 5.240959 2.369173 3.620518 2.355908 2.961312 27 C 6.417423 3.620924 2.346378 2.650797 3.586510 28 C 7.575816 4.072120 1.344007 4.036459 4.583984 29 C 7.802170 3.615401 2.349706 4.947212 5.053266 30 C 6.869405 2.344325 3.607781 4.795260 4.628409 31 C 5.549511 1.353413 4.062899 3.679245 3.617668 32 H 8.066872 6.859455 6.597280 4.739736 3.123490 33 H 6.730694 3.327926 4.891015 4.257200 2.134192 34 H 4.164120 4.768044 5.749231 0.974567 3.211334 35 H 2.834640 2.249577 6.202397 3.358529 4.122317 36 H 2.452738 7.156625 10.634050 6.077803 6.865244 37 H 4.417634 8.637860 11.406655 6.613486 7.306690 38 H 6.770948 10.732688 12.756600 8.026901 8.819931 39 H 7.120633 9.728825 9.891880 5.845365 7.487139 40 H 4.918628 7.345930 8.076861 3.669623 5.634514 41 H 6.582318 4.511638 2.585811 2.263554 3.718126 42 H 8.834631 4.505935 2.589362 5.990215 6.015627 43 H 7.292472 2.556686 4.508712 5.761354 5.358233 44 H 4.094030 2.295702 6.139559 3.359635 2.079055 45 H 3.531373 3.836876 6.740417 2.705418 2.048341 46 H 4.207487 4.672271 5.544074 2.582967 5.136752 47 H 3.481229 4.401042 6.593434 3.918877 5.940889 48 H 4.619416 3.527798 4.881478 3.307976 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482076 6.443341 0.000000 9 N 9.226646 11.342744 7.628482 0.000000 10 C 1.319579 1.359508 5.770119 10.036223 0.000000 11 C 2.201611 1.320761 5.661940 11.376865 2.088952 12 C 2.435769 3.602661 3.348466 10.005713 3.475211 13 C 3.281142 4.363896 2.969618 10.015965 4.256210 14 C 4.615674 5.856863 2.477353 10.048670 5.712436 15 C 5.708995 6.853435 3.164226 10.350410 6.722952 16 C 4.748995 6.427858 1.301753 8.885607 6.008112 17 C 6.099290 8.074721 2.308079 7.753206 7.416352 18 C 5.304599 7.403411 1.381215 6.859984 6.612596 19 C 8.300383 10.467816 6.487942 1.157946 9.191703 20 C 5.693801 7.918937 2.466475 5.385840 6.928482 21 C 6.611560 8.855796 3.731816 4.830907 7.810700 22 C 7.333191 9.587423 4.877089 3.508291 8.431449 23 C 7.243617 9.466395 5.082412 2.596086 8.249676 24 C 6.415874 8.595090 4.250706 3.508462 7.417026 25 C 5.585021 7.778841 2.869285 4.832008 6.711776 26 C 3.966903 4.255789 4.433912 11.371276 4.564704 27 C 4.309462 4.309949 5.216096 11.583683 4.638596 28 C 5.373061 4.838837 6.564552 12.912240 5.451640 29 C 6.065428 5.296601 7.223298 13.976327 6.130139 30 C 5.827492 5.248709 6.683731 13.808650 6.073708 31 C 4.845517 4.746000 5.348107 12.568470 5.338834 32 H 2.099663 2.152073 6.403164 9.774112 1.080750 33 H 3.229925 2.150880 6.134321 12.304608 3.150092 34 H 3.217505 4.979436 1.976959 8.180752 4.341019 35 H 5.108580 6.100742 3.321220 10.943531 6.142664 36 H 6.975660 8.973533 3.350934 7.706436 8.281723 37 H 6.982004 9.175322 4.069061 5.637125 8.205636 38 H 8.167521 10.404981 5.836397 3.487779 9.238082 39 H 6.667205 8.741571 4.893222 3.488135 7.547733 40 H 5.161589 7.248536 2.520729 5.647753 6.258864 41 H 4.109498 4.393230 4.984458 10.807244 4.448879 42 H 7.001858 6.003202 8.298368 14.986524 6.937821 43 H 6.624293 5.926046 7.431454 14.701308 6.846840 44 H 3.264474 3.970740 4.034956 10.905990 4.128857 45 H 2.522224 4.196798 2.734182 9.137012 3.756745 46 H 5.583958 6.872658 2.968134 9.612535 6.585667 47 H 6.624211 7.853814 3.464330 10.531113 7.700263 48 H 6.029494 6.830847 4.169248 11.308404 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340059 1.550131 0.000000 14 C 4.754886 2.547283 1.559951 0.000000 15 C 5.827465 3.914018 2.551087 1.534592 0.000000 16 C 5.435234 2.956879 2.518744 1.506673 2.483358 17 C 7.216368 4.762527 4.810453 3.914174 4.677899 18 C 6.681677 4.355887 4.268420 3.669687 4.344128 19 C 10.416624 8.933536 8.936514 8.922322 9.254525 20 C 7.409508 5.334411 5.286932 4.936465 5.475219 21 C 8.398714 6.367476 6.524066 6.143313 6.765008 22 C 9.285900 7.447365 7.593887 7.342763 7.879327 23 C 9.287211 7.637005 7.628066 7.536793 7.918062 24 C 8.404585 6.804757 6.607461 6.599825 6.859145 25 C 7.419883 5.607594 5.350493 5.236925 5.548525 26 C 3.205166 2.506618 1.523976 2.531176 3.006354 27 C 3.594037 3.568981 2.537009 3.623710 3.675210 28 C 4.222005 4.698987 3.806990 4.768802 4.683464 29 C 4.521130 5.054613 4.348157 5.121300 5.137049 30 C 4.213011 4.367994 3.843130 4.414477 4.679500 31 C 3.557302 3.090508 2.553811 3.112280 3.643268 32 H 3.132580 4.461149 5.181541 6.619166 7.568809 33 H 1.081515 2.856638 3.538428 4.810237 5.840274 34 H 4.351799 2.646201 1.931005 2.508566 3.070557 35 H 4.876040 2.762128 2.165293 1.092967 2.159861 36 H 8.138703 5.719012 5.868389 4.950106 5.679114 37 H 8.633945 6.514812 6.807206 6.304226 7.042331 38 H 10.124788 8.307083 8.554004 8.274185 8.860375 39 H 8.659667 7.269191 6.956561 7.080023 7.201780 40 H 6.866575 5.127111 4.638566 4.612620 4.771413 41 H 3.908471 3.821085 2.739792 3.875013 3.818864 42 H 5.344766 6.099648 5.431097 6.173064 6.106079 43 H 4.865566 5.044486 4.688204 5.085151 5.396686 44 H 2.735438 1.091195 2.189015 2.810155 4.234039 45 H 3.311902 1.091434 2.178565 2.765689 4.189234 46 H 6.002342 4.198432 2.770033 2.164948 1.092005 47 H 6.785660 4.710259 3.502132 2.169575 1.092006 48 H 5.788154 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939433 3.765124 2.454939 2.421185 25 C 4.155738 3.758949 2.487256 3.722055 1.400474 26 C 3.861004 6.236258 5.758572 10.318909 6.777139 27 C 4.886594 7.252281 6.584912 10.595248 7.417061 28 C 6.136643 8.537549 7.934974 11.942420 8.798402 29 C 6.574807 8.974372 8.560385 12.966983 9.573349 30 C 5.854583 8.179595 7.946959 12.749744 9.092334 31 C 4.506720 6.814237 6.585727 11.490161 7.752055 32 H 6.804133 8.042592 7.147503 9.022868 7.256871 33 H 5.687867 7.593075 7.199482 11.312899 8.078852 34 H 2.488025 4.243591 3.227798 7.126639 3.828781 35 H 2.120851 4.259244 4.328790 9.803538 5.703659 36 H 3.488675 1.079887 2.209992 6.601591 2.936685 37 H 4.818149 2.734776 2.724681 4.588539 2.160856 38 H 6.861843 5.068294 4.649363 2.673666 3.405601 39 H 6.185301 5.879682 4.636447 2.673585 3.405832 40 H 3.776379 4.027547 2.685849 4.597475 2.150748 41 H 4.924708 7.180027 6.336571 9.862502 6.983309 42 H 7.639926 10.041112 9.638478 13.991995 10.646734 43 H 6.488475 8.720478 8.631211 13.624336 9.850676 44 H 3.342567 5.069284 4.941309 9.816951 6.063117 45 H 2.572009 3.923561 3.506246 8.053323 4.429964 46 H 2.756918 4.791079 4.173840 8.553378 5.068230 47 H 2.695009 4.494723 4.395677 9.426609 5.580984 48 H 3.437686 5.711744 5.399016 10.228886 6.520741 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038049 9.086339 9.047953 7.954695 6.739806 27 C 8.738538 9.656452 9.421634 8.214831 7.122577 28 C 10.120454 11.042318 10.789781 9.564602 8.492860 29 C 10.854585 11.875531 11.751697 10.584789 9.432895 30 C 10.305542 11.423909 11.461389 10.390627 9.153045 31 C 8.942654 10.082197 10.175402 9.153635 7.886726 32 H 8.057337 8.513216 8.222642 7.434719 6.917412 33 H 9.090646 10.065574 10.130623 9.236248 8.169386 34 H 5.154214 6.040919 5.872244 4.756060 3.572895 35 H 6.798319 8.069833 8.394565 7.545692 6.169635 36 H 2.924802 4.245392 5.261256 5.280190 4.283857 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129244 8.760768 7.498901 6.507915 42 H 11.933865 12.945202 12.795224 11.608931 10.477281 43 H 11.013747 12.184174 12.307331 11.285670 10.016059 44 H 7.009851 8.170669 8.489952 7.733025 6.498101 45 H 5.365386 6.456665 6.742016 6.029519 4.847047 46 H 6.425015 7.410654 7.279896 6.124866 4.893505 47 H 6.780299 7.933959 8.075643 7.110546 5.798311 48 H 7.825454 8.926258 8.915573 7.805009 6.523222 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532179 5.462019 6.242889 7.012841 7.067981 33 H 3.045902 3.541826 3.909840 3.885629 3.429390 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287318 8.326278 9.605115 10.008578 9.167333 37 H 8.326622 9.165928 10.529943 11.148013 10.475246 38 H 10.060333 10.675463 12.061581 12.863421 12.365192 39 H 8.191129 8.269000 9.570585 10.685175 10.631318 40 H 5.930216 6.197172 7.547899 8.539841 8.353060 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991177 4.918364 4.970055 4.035698 45 H 3.457270 4.471158 5.688351 6.113937 5.417755 46 H 3.347294 3.693904 4.799844 5.516129 5.289564 47 H 4.007517 4.730843 5.656447 5.989886 5.435207 48 H 2.667807 3.178177 3.938528 4.280685 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374556 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969837 4.927906 0.000000 35 H 2.796883 7.125157 4.719170 3.514306 0.000000 36 H 7.806047 8.863844 8.517259 5.284327 5.202042 37 H 9.093748 8.522285 9.255484 5.683278 6.805688 38 H 11.009848 9.281930 10.905798 7.064998 8.938929 39 H 9.467038 7.470008 9.522414 5.036764 8.088365 40 H 7.143060 6.522900 7.582624 2.782099 5.628244 41 H 3.371854 5.124227 4.131570 3.185920 4.516426 42 H 3.388285 7.770995 4.647646 6.937097 6.028659 43 H 2.134573 7.861070 3.941262 6.556686 4.534350 44 H 2.800190 5.165191 2.693364 3.631612 2.579426 45 H 4.099312 4.605134 3.798216 2.526684 3.094742 46 H 4.288230 7.320805 6.178251 2.622827 3.062951 47 H 4.441881 8.546469 6.759159 3.892463 2.514695 48 H 3.111372 7.776530 5.647422 3.724584 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304472 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294619 4.960210 4.302440 0.000000 40 H 4.753942 4.298274 4.959765 2.479107 0.000000 41 H 8.256798 8.866056 10.171230 7.448358 5.534999 42 H 11.070792 12.231096 13.937443 11.670288 9.564893 43 H 9.656348 11.097771 13.092258 11.580596 9.260354 44 H 5.955218 7.009435 8.973310 8.261390 6.070371 45 H 4.829191 5.475359 7.278134 6.601178 4.538555 46 H 5.804313 6.860677 8.437833 6.352978 4.008948 47 H 5.388545 6.968577 8.867183 7.527307 5.132935 48 H 6.710731 8.105303 9.917942 8.070452 5.680409 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485549 5.967389 4.507334 0.000000 45 H 4.552389 7.169372 6.066998 1.778024 0.000000 46 H 3.522392 6.479080 6.126362 4.755359 4.377983 47 H 4.895799 6.910307 6.019845 4.914846 4.848752 48 H 3.518343 5.183176 4.621490 4.442042 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866619570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000039 0.000009 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2212. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2940 903. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2212. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2418 614. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000056 -0.000002953 -0.000001180 2 9 -0.000000998 -0.000001312 -0.000000265 3 9 0.000000980 0.000002813 0.000000883 4 8 0.000000512 0.000000786 0.000000146 5 7 -0.000001991 0.000000870 0.000000761 6 7 -0.000001720 0.000001024 0.000001093 7 7 -0.000003110 0.000002113 0.000001904 8 7 0.000000730 -0.000000865 -0.000000140 9 7 0.000001341 0.000001290 0.000000233 10 6 -0.000002651 0.000002333 0.000001488 11 6 -0.000002352 0.000001333 0.000001010 12 6 -0.000001564 -0.000000405 0.000000315 13 6 -0.000000132 0.000000038 0.000000142 14 6 0.000000632 -0.000001056 -0.000000707 15 6 0.000001786 -0.000000868 -0.000000808 16 6 0.000000340 -0.000001591 -0.000000770 17 6 0.000000284 -0.000002670 -0.000001149 18 6 0.000000448 -0.000001454 -0.000000808 19 6 0.000001035 0.000000828 -0.000000106 20 6 0.000000587 -0.000000858 -0.000000544 21 6 0.000000192 -0.000001403 -0.000000783 22 6 0.000000435 -0.000000810 -0.000000442 23 6 0.000001056 0.000000194 -0.000000124 24 6 0.000001351 0.000000726 -0.000000039 25 6 0.000001087 0.000000245 -0.000000215 26 6 -0.000000038 0.000000389 0.000000233 27 6 0.000000650 0.000001355 0.000000296 28 6 0.000000414 0.000001831 0.000000584 29 6 0.000000053 0.000001137 0.000000507 30 6 -0.000000319 0.000000060 0.000000075 31 6 -0.000000650 -0.000000150 -0.000000090 32 1 -0.000002794 0.000002862 0.000001922 33 1 -0.000002567 0.000000776 0.000001044 34 1 0.000000454 0.000000577 0.000000123 35 1 0.000000088 -0.000001674 -0.000000737 36 1 0.000000062 -0.000003237 -0.000001376 37 1 -0.000000231 -0.000002211 -0.000000829 38 1 0.000000082 -0.000001217 -0.000000510 39 1 0.000001822 0.000001568 0.000000150 40 1 0.000001507 0.000000546 -0.000000172 41 1 0.000000837 0.000001945 0.000000612 42 1 0.000000102 0.000001443 0.000000606 43 1 -0.000000798 -0.000000479 0.000000060 44 1 -0.000001840 -0.000000872 0.000000124 45 1 -0.000001435 -0.000000562 0.000000237 46 1 0.000002237 -0.000000208 -0.000000688 47 1 0.000002227 -0.000001615 -0.000001268 48 1 0.000001916 -0.000000611 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003237 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000090 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= 2.14D-11 DEPred=-1.13D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.82388138D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27608 0.72392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 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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 0.000015 0.000004 NO Predicted change in Energy=-3.485055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962964 7.948319 6.665649 2 9 0 -2.010528 10.803490 2.889465 3 9 0 2.351586 9.527648 -0.056469 4 8 0 1.107006 8.410735 4.443507 5 7 0 1.133754 11.171696 5.057069 6 7 0 2.183342 10.902705 5.859231 7 7 0 2.699752 12.558013 4.411451 8 7 0 -0.483232 7.355959 6.490840 9 7 0 3.712840 4.223760 12.038455 10 6 0 3.095144 11.758152 5.437193 11 6 0 1.460172 12.154681 4.198908 12 6 0 -0.086819 10.393301 5.138227 13 6 0 -0.044895 9.172978 4.183262 14 6 0 -1.330329 8.308389 4.366555 15 6 0 -1.303932 7.079806 3.447393 16 6 0 -1.463453 7.861275 5.799185 17 6 0 -2.194615 7.256421 8.036314 18 6 0 -0.876041 7.013182 7.769887 19 6 0 2.938078 4.697197 11.319816 20 6 0 0.107405 6.424091 8.696802 21 6 0 -0.143048 6.371282 10.074291 22 6 0 0.779559 5.802819 10.938209 23 6 0 1.975701 5.284883 10.427235 24 6 0 2.242332 5.339656 9.054886 25 6 0 1.310072 5.907212 8.199054 26 6 0 0.061692 9.664239 2.744581 27 6 0 1.175939 9.352366 1.966553 28 6 0 1.266821 9.841260 0.672426 29 6 0 0.287971 10.639853 0.103563 30 6 0 -0.828559 10.956998 0.870742 31 6 0 -0.919291 10.467351 2.162871 32 1 0 4.076007 11.811323 5.887863 33 1 0 0.771406 12.538902 3.458874 34 1 0 0.972243 7.973966 5.304235 35 1 0 -2.195427 8.928852 4.119155 36 1 0 -2.751096 7.052143 8.938952 37 1 0 -1.057142 6.791661 10.479502 38 1 0 0.584303 5.765077 12.003822 39 1 0 3.171252 4.936927 8.667230 40 1 0 1.505682 5.947084 7.133791 41 1 0 1.965944 8.735299 2.374556 42 1 0 0.401515 11.001125 -0.911382 43 1 0 -1.627580 11.577897 0.483163 44 1 0 -0.935371 11.038205 4.904210 45 1 0 -0.170927 10.053453 6.171987 46 1 0 -0.416198 6.479060 3.655978 47 1 0 -2.191971 6.465901 3.611661 48 1 0 -1.283462 7.386416 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828944 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660086 4.226031 4.800651 0.000000 5 N 5.455345 3.836743 5.507657 2.828441 0.000000 6 N 5.988587 5.139835 6.075738 3.061485 1.348130 7 N 7.641795 5.251812 5.409865 4.442722 2.188846 8 N 2.555487 5.214212 7.457860 2.798747 4.385224 9 N 9.343754 12.639376 13.276725 9.055627 10.181613 10 C 7.261171 5.785343 5.975647 4.018122 2.082180 11 C 6.583496 3.947925 5.079779 3.768512 1.345083 12 C 4.072243 2.987615 5.803451 2.416283 1.449926 13 C 4.022083 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723422 3.830977 5.624214 2.928522 5.027618 16 C 1.734033 4.174014 7.184706 2.957538 4.272600 17 C 1.716917 6.253451 9.556126 5.014121 5.939977 18 C 2.539502 6.282676 8.831306 4.117091 5.356482 19 C 8.188612 11.525899 12.373241 8.026632 9.186769 20 C 3.984472 7.575615 9.554484 4.799633 6.069662 21 C 4.696574 8.646021 10.900374 6.117821 7.060221 22 C 6.071608 9.877934 11.714460 7.006398 7.971079 23 C 6.755281 10.156920 11.315935 6.806657 8.012623 24 C 6.293542 9.271069 10.028359 5.655555 7.157106 25 C 4.977578 7.949318 9.074468 4.518075 6.133348 26 C 5.240964 2.369173 3.620518 2.355908 2.961309 27 C 6.417426 3.620924 2.346378 2.650796 3.586507 28 C 7.575819 4.072120 1.344007 4.036458 4.583980 29 C 7.802173 3.615401 2.349706 4.947211 5.053260 30 C 6.869409 2.344325 3.607781 4.795260 4.628403 31 C 5.549516 1.353413 4.062899 3.679246 3.617663 32 H 8.066898 6.859447 6.597263 4.739739 3.123490 33 H 6.730703 3.327917 4.891038 4.257216 2.134192 34 H 4.164127 4.768044 5.749231 0.974567 3.211332 35 H 2.834641 2.249576 6.202396 3.358529 4.122316 36 H 2.452738 7.156629 10.634053 6.077808 6.865260 37 H 4.417634 8.637846 11.406653 6.613484 7.306676 38 H 6.770948 10.732673 12.756600 8.026898 8.819909 39 H 7.120632 9.728822 9.891890 5.845365 7.487122 40 H 4.918627 7.345932 8.076870 3.669625 5.634508 41 H 6.582321 4.511638 2.585811 2.263553 3.718125 42 H 8.834633 4.505935 2.589361 5.990215 6.015620 43 H 7.292477 2.556686 4.508712 5.761354 5.358226 44 H 4.094044 2.295703 6.139561 3.359636 2.079055 45 H 3.531396 3.836879 6.740416 2.705416 2.048341 46 H 4.207476 4.672272 5.544076 2.582968 5.136754 47 H 3.481212 4.401041 6.593435 3.918878 5.940889 48 H 4.619407 3.527799 4.881478 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482071 6.443339 0.000000 9 N 9.226618 11.342722 7.628481 0.000000 10 C 1.319579 1.359508 5.770117 10.036198 0.000000 11 C 2.201611 1.320761 5.661935 11.376842 2.088952 12 C 2.435769 3.602661 3.348455 10.005688 3.475211 13 C 3.281139 4.363900 2.969614 10.015957 4.256210 14 C 4.615674 5.856865 2.477354 10.048672 5.712438 15 C 5.708993 6.853440 3.164235 10.350428 6.722953 16 C 4.749002 6.427864 1.301753 8.885607 6.008119 17 C 6.099311 8.074735 2.308079 7.753205 7.416372 18 C 5.304604 7.403414 1.381215 6.859983 6.612603 19 C 8.300358 10.467796 6.487942 1.157946 9.191682 20 C 5.693795 7.918933 2.466475 5.385839 6.928480 21 C 6.611552 8.855785 3.731814 4.830907 7.810694 22 C 7.333176 9.587407 4.877088 3.508290 8.431436 23 C 7.243598 9.466380 5.082412 2.596086 8.249660 24 C 6.415855 8.595080 4.250707 3.508462 7.417013 25 C 5.585009 7.778837 2.869287 4.832008 6.711770 26 C 3.966893 4.255789 4.433910 11.371271 4.564698 27 C 4.309449 4.309954 5.216096 11.583682 4.638588 28 C 5.373046 4.838837 6.564552 12.912240 5.451628 29 C 6.065414 5.296596 7.223297 13.976324 6.130125 30 C 5.827480 5.248700 6.683729 13.808643 6.073696 31 C 4.845508 4.745993 5.348104 12.568462 5.338824 32 H 2.099663 2.152073 6.403164 9.774087 1.080750 33 H 3.229925 2.150880 6.134315 12.304586 3.150092 34 H 3.217498 4.979442 1.976960 8.180748 4.341020 35 H 5.108580 6.100740 3.321219 10.943529 6.142664 36 H 6.975685 8.973551 3.350934 7.706434 8.281748 37 H 6.982000 9.175310 4.069057 5.637125 8.205632 38 H 8.167505 10.404961 5.836395 3.487778 9.238067 39 H 6.667183 8.741563 4.893224 3.488135 7.547717 40 H 5.161580 7.248540 2.520733 5.647753 6.258861 41 H 4.109486 4.393240 4.984459 10.807246 4.448874 42 H 7.001843 6.003195 8.298368 14.986522 6.937805 43 H 6.624282 5.926033 7.431451 14.701299 6.846826 44 H 3.264476 3.970737 4.034942 10.905961 4.128856 45 H 2.522227 4.196797 2.734168 9.136981 3.756746 46 H 5.583956 6.872667 2.968145 9.612557 6.585671 47 H 6.624211 7.853818 3.464342 10.531138 7.700265 48 H 6.029489 6.830849 4.169256 11.308421 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956880 2.518745 1.506673 2.483358 17 C 7.216378 4.762534 4.810457 3.914174 4.677896 18 C 6.681676 4.355882 4.268419 3.669688 4.344132 19 C 10.416603 8.933512 8.936506 8.922323 9.254541 20 C 7.409500 5.334398 5.286928 4.936466 5.475229 21 C 8.398699 6.367458 6.524060 6.143311 6.765016 22 C 9.285880 7.447344 7.593880 7.342762 7.879338 23 C 9.287193 7.636984 7.628059 7.536794 7.918077 24 C 8.404574 6.804740 6.607456 6.599828 6.859161 25 C 7.419877 5.607581 5.350490 5.236929 5.548539 26 C 3.205170 2.506618 1.523976 2.531176 3.006355 27 C 3.594046 3.568980 2.537009 3.623710 3.675211 28 C 4.222012 4.698987 3.806990 4.768802 4.683464 29 C 4.521130 5.054612 4.348157 5.121301 5.137050 30 C 4.213007 4.367994 3.843130 4.414477 4.679500 31 C 3.557299 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181540 6.619168 7.568810 33 H 1.081515 2.856638 3.538436 4.810240 5.840281 34 H 4.351804 2.646196 1.931005 2.508569 3.070563 35 H 4.876037 2.762128 2.165293 1.092967 2.159861 36 H 8.138715 5.719022 5.868393 4.950106 5.679108 37 H 8.633928 6.514795 6.807198 6.304222 7.042336 38 H 10.124765 8.307060 8.553995 8.274183 8.860385 39 H 8.659657 7.269174 6.956557 7.080028 7.201799 40 H 6.866577 5.127102 4.638567 4.612626 4.771428 41 H 3.908484 3.821085 2.739792 3.875013 3.818864 42 H 5.344765 6.099648 5.431097 6.173065 6.106080 43 H 4.865558 5.044486 4.688204 5.085152 5.396687 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002351 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861004 6.236261 5.758572 10.318903 6.777137 27 C 4.886595 7.252284 6.584913 10.595247 7.417062 28 C 6.136644 8.537551 7.934976 11.942421 8.798403 29 C 6.574808 8.974374 8.560385 12.966980 9.573349 30 C 5.854583 8.179597 7.946958 12.749738 9.092331 31 C 4.506720 6.814239 6.585726 11.490153 7.752052 32 H 6.804142 8.042616 7.147513 9.022848 7.256872 33 H 5.687868 7.593078 7.199478 11.312878 8.078842 34 H 2.488029 4.243597 3.227801 7.126636 3.828781 35 H 2.120851 4.259244 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818146 2.734779 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673666 3.405600 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776382 4.027544 2.685849 4.597476 2.150748 41 H 4.924709 7.180030 6.336573 9.862504 6.983311 42 H 7.639927 10.041114 9.638479 13.991994 10.646734 43 H 6.488475 8.720480 8.631210 13.624328 9.850672 44 H 3.342564 5.069286 4.941299 9.816924 6.063100 45 H 2.572013 3.923572 3.506240 8.053294 4.429946 46 H 2.756918 4.791075 4.173846 8.553398 5.068243 47 H 2.695009 4.494717 4.395684 9.426632 5.580998 48 H 3.437686 5.711741 5.399020 10.228902 6.520750 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038044 9.086333 9.047948 7.954694 6.739806 27 C 8.738536 9.656450 9.421634 8.214834 7.122580 28 C 10.120452 11.042316 10.789782 9.564606 8.492864 29 C 10.854580 11.875526 11.751696 10.584791 9.432898 30 C 10.305535 11.423901 11.461384 10.390626 9.153046 31 C 8.942646 10.082188 10.175395 9.153632 7.886725 32 H 8.057335 8.513206 8.222627 7.434706 6.917407 33 H 9.090627 10.065552 10.130606 9.236239 8.169380 34 H 5.154212 6.040916 5.872242 4.756059 3.572895 35 H 6.798314 8.069829 8.394563 7.545692 6.169637 36 H 2.924804 4.245393 5.261254 5.280187 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129244 8.760770 7.498905 6.507919 42 H 11.933860 12.945197 12.795223 11.608934 10.477284 43 H 11.013737 12.184163 12.307324 11.285668 10.016059 44 H 7.009828 8.170643 8.489927 7.733005 6.498085 45 H 5.365365 6.456639 6.741989 6.029495 4.847028 46 H 6.425027 7.410670 7.279915 6.124886 4.893522 47 H 6.780312 7.933977 8.075664 7.110568 5.798329 48 H 7.825461 8.926268 8.915587 7.805024 6.523235 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532171 5.462008 6.242873 7.012823 7.067966 33 H 3.045914 3.541846 3.909860 3.885641 3.429393 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287322 8.326282 9.605117 10.008581 9.167336 37 H 8.326614 9.165924 10.529938 11.148005 10.475235 38 H 10.060325 10.675460 12.061577 12.863414 12.365181 39 H 8.191130 8.269005 9.570592 10.685180 10.631320 40 H 5.930221 6.197179 7.547907 8.539849 8.353066 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970057 4.035700 45 H 3.457270 4.471157 5.688349 6.113937 5.417756 46 H 3.347296 3.693906 4.799846 5.516131 5.289566 47 H 4.007517 4.730843 5.656447 5.989886 5.435207 48 H 2.667807 3.178177 3.938528 4.280686 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969837 4.927913 0.000000 35 H 2.796882 7.125156 4.719166 3.514307 0.000000 36 H 7.806051 8.863874 8.517264 5.284333 5.202043 37 H 9.093737 8.522286 9.255462 5.683276 6.805681 38 H 11.009836 9.281919 10.905771 7.064995 8.938923 39 H 9.467038 7.469991 9.522407 5.036763 8.088368 40 H 7.143064 6.522898 7.582627 2.782101 5.628249 41 H 3.371854 5.124218 4.131593 3.185920 4.516426 42 H 3.388285 7.770975 4.647657 6.937098 6.028659 43 H 2.134573 7.861054 3.941258 6.556686 4.534350 44 H 2.800192 5.165191 2.693357 3.631607 2.579423 45 H 4.099314 4.605136 3.798214 2.526677 3.094745 46 H 4.288232 7.320808 6.178263 2.622835 3.062951 47 H 4.441881 8.546472 6.759163 3.892470 2.514695 48 H 3.111372 7.776527 5.647430 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304479 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753937 4.298274 4.959765 2.479107 0.000000 41 H 8.256801 8.866054 10.171229 7.448364 5.535007 42 H 11.070795 12.231088 13.937436 11.670293 9.564901 43 H 9.656350 11.097758 13.092245 11.580596 9.260359 44 H 5.955223 7.009411 8.973281 8.261372 6.070361 45 H 4.829206 5.475340 7.278107 6.601154 4.538541 46 H 5.804307 6.860685 8.437848 6.353001 4.008966 47 H 5.388537 6.968587 8.867200 7.527331 5.132954 48 H 6.710726 8.105307 9.917952 8.070470 5.680424 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552387 7.169372 6.066999 1.778024 0.000000 46 H 3.522393 6.479082 6.126364 4.755358 4.377984 47 H 4.895800 6.910307 6.019845 4.914844 4.848755 48 H 3.518342 5.183177 4.621491 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867362446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000030 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3543. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 -0.000002853 -0.000001196 2 9 -0.000000979 -0.000001331 -0.000000300 3 9 0.000001031 0.000002823 0.000000870 4 8 0.000000425 0.000000855 0.000000244 5 7 -0.000001894 0.000000786 0.000000817 6 7 -0.000002133 0.000001466 0.000001173 7 7 -0.000002870 0.000002138 0.000001584 8 7 0.000000550 -0.000000932 -0.000000614 9 7 0.000001277 0.000001229 0.000000145 10 6 -0.000002583 0.000002189 0.000001686 11 6 -0.000002543 0.000001046 0.000001108 12 6 -0.000001383 -0.000000256 0.000000300 13 6 -0.000000121 -0.000000004 -0.000000030 14 6 0.000000491 -0.000001127 -0.000000571 15 6 0.000001809 -0.000000858 -0.000000850 16 6 0.000000405 -0.000001508 -0.000000762 17 6 0.000000145 -0.000002528 -0.000001083 18 6 0.000000461 -0.000001497 -0.000000672 19 6 0.000001195 0.000000813 0.000000069 20 6 0.000000648 -0.000000885 -0.000000539 21 6 0.000000213 -0.000001389 -0.000000609 22 6 0.000000353 -0.000000842 -0.000000442 23 6 0.000000940 0.000000229 -0.000000208 24 6 0.000001387 0.000000734 -0.000000079 25 6 0.000001204 0.000000203 -0.000000253 26 6 -0.000000013 0.000000395 0.000000141 27 6 0.000000447 0.000001466 0.000000493 28 6 0.000000517 0.000001774 0.000000617 29 6 0.000000043 0.000001137 0.000000419 30 6 -0.000000487 0.000000059 0.000000169 31 6 -0.000000446 -0.000000314 0.000000060 32 1 -0.000002764 0.000002923 0.000001957 33 1 -0.000002527 0.000000757 0.000001000 34 1 0.000000507 0.000000543 0.000000090 35 1 0.000000131 -0.000001749 -0.000000730 36 1 0.000000044 -0.000003215 -0.000001314 37 1 -0.000000253 -0.000002213 -0.000000835 38 1 0.000000067 -0.000001244 -0.000000521 39 1 0.000001821 0.000001570 0.000000147 40 1 0.000001519 0.000000585 -0.000000181 41 1 0.000000848 0.000001995 0.000000579 42 1 0.000000096 0.000001440 0.000000549 43 1 -0.000000827 -0.000000497 0.000000014 44 1 -0.000001822 -0.000000904 0.000000143 45 1 -0.000001452 -0.000000545 0.000000159 46 1 0.000002226 -0.000000212 -0.000000695 47 1 0.000002256 -0.000001618 -0.000001277 48 1 0.000001909 -0.000000634 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003215 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000057 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -1.23D-11 DEPred=-3.49D-11 R= 3.52D-01 Trust test= 3.52D-01 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-9.29558452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58580 0.41420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 -0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.106978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962958 7.948334 6.665656 2 9 0 -2.010530 10.803485 2.889459 3 9 0 2.351591 9.527647 -0.056466 4 8 0 1.107008 8.410741 4.443511 5 7 0 1.133751 11.171704 5.057065 6 7 0 2.183339 10.902719 5.859229 7 7 0 2.699745 12.558022 4.411442 8 7 0 -0.483231 7.355960 6.490843 9 7 0 3.712833 4.223735 12.038449 10 6 0 3.095138 11.758167 5.437189 11 6 0 1.460167 12.154685 4.198899 12 6 0 -0.086821 10.393306 5.138226 13 6 0 -0.044895 9.172981 4.183263 14 6 0 -1.330327 8.308390 4.366558 15 6 0 -1.303928 7.079805 3.447398 16 6 0 -1.463450 7.861280 5.799189 17 6 0 -2.194611 7.256434 8.036321 18 6 0 -0.876038 7.013187 7.769891 19 6 0 2.938073 4.697178 11.319812 20 6 0 0.107406 6.424091 8.696804 21 6 0 -0.143049 6.371275 10.074293 22 6 0 0.779557 5.802806 10.938209 23 6 0 1.975698 5.284870 10.427233 24 6 0 2.242331 5.339651 9.054885 25 6 0 1.310073 5.907212 8.199055 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175941 9.352367 1.966555 28 6 0 1.266824 9.841257 0.672427 29 6 0 0.287973 10.639847 0.103560 30 6 0 -0.828559 10.956990 0.870737 31 6 0 -0.919291 10.467346 2.162867 32 1 0 4.076000 11.811343 5.887861 33 1 0 0.771402 12.538899 3.458861 34 1 0 0.972244 7.973971 5.304239 35 1 0 -2.195426 8.928851 4.119156 36 1 0 -2.751090 7.052162 8.938960 37 1 0 -1.057142 6.791653 10.479505 38 1 0 0.584300 5.765059 12.003821 39 1 0 3.171250 4.936922 8.667227 40 1 0 1.505684 5.947089 7.133792 41 1 0 1.965948 8.735302 2.374561 42 1 0 0.401517 11.001117 -0.911385 43 1 0 -1.627581 11.577887 0.483156 44 1 0 -0.935375 11.038207 4.904207 45 1 0 -0.170927 10.053461 6.171986 46 1 0 -0.416193 6.479061 3.655985 47 1 0 -2.191966 6.465899 3.611668 48 1 0 -1.283458 7.386412 2.399220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828941 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660084 4.226031 4.800651 0.000000 5 N 5.455337 3.836744 5.507654 2.828441 0.000000 6 N 5.988580 5.139836 6.075737 3.061487 1.348130 7 N 7.641788 5.251812 5.409860 4.442722 2.188846 8 N 2.555487 5.214214 7.457861 2.798748 4.385231 9 N 9.343754 12.639383 13.276725 9.055630 10.181634 10 C 7.261164 5.785343 5.975645 4.018124 2.082180 11 C 6.583488 3.947925 5.079773 3.768511 1.345083 12 C 4.072235 2.987617 5.803450 2.416282 1.449926 13 C 4.022080 2.862900 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723427 3.830975 5.624216 2.928522 5.027618 16 C 1.734033 4.174014 7.184707 2.957537 4.272600 17 C 1.716917 6.253450 9.556126 5.014120 5.939974 18 C 2.539502 6.282678 8.831306 4.117091 5.356486 19 C 8.188612 11.525906 12.373241 8.026635 9.186788 20 C 3.984472 7.575618 9.554483 4.799634 6.069671 21 C 4.696574 8.646028 10.900375 6.117824 7.060235 22 C 6.071608 9.877942 11.714461 7.006401 7.971096 23 C 6.755281 10.156926 11.315935 6.806660 8.012639 24 C 6.293543 9.271072 10.028357 5.655557 7.157119 25 C 4.977578 7.949320 9.074465 4.518075 6.133357 26 C 5.240962 2.369173 3.620518 2.355908 2.961308 27 C 6.417426 3.620924 2.346378 2.650796 3.586505 28 C 7.575818 4.072120 1.344007 4.036458 4.583977 29 C 7.802172 3.615401 2.349706 4.947211 5.053258 30 C 6.869408 2.344325 3.607781 4.795260 4.628402 31 C 5.549514 1.353413 4.062899 3.679246 3.617662 32 H 8.066891 6.859448 6.597262 4.739742 3.123490 33 H 6.730696 3.327916 4.891029 4.257212 2.134192 34 H 4.164125 4.768044 5.749231 0.974567 3.211335 35 H 2.834640 2.249576 6.202398 3.358529 4.122315 36 H 2.452738 7.156628 10.634053 6.077806 6.865256 37 H 4.417634 8.637855 11.406656 6.613488 7.306690 38 H 6.770948 10.732682 12.756602 8.026902 8.819928 39 H 7.120633 9.728823 9.891886 5.845365 7.487134 40 H 4.918628 7.345931 8.076866 3.669624 5.634512 41 H 6.582320 4.511638 2.585811 2.263553 3.718122 42 H 8.834633 4.505934 2.589361 5.990215 6.015618 43 H 7.292475 2.556686 4.508712 5.761354 5.358225 44 H 4.094034 2.295705 6.139561 3.359635 2.079055 45 H 3.531389 3.836881 6.740414 2.705416 2.048341 46 H 4.207481 4.672270 5.544077 2.582968 5.136754 47 H 3.481219 4.401040 6.593437 3.918878 5.940889 48 H 4.619411 3.527797 4.881481 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482079 6.443345 0.000000 9 N 9.226643 11.342748 7.628481 0.000000 10 C 1.319579 1.359508 5.770125 10.036227 0.000000 11 C 2.201611 1.320761 5.661940 11.376864 2.088952 12 C 2.435769 3.602661 3.348460 10.005702 3.475211 13 C 3.281140 4.363900 2.969617 10.015962 4.256211 14 C 4.615675 5.856865 2.477354 10.048671 5.712439 15 C 5.708995 6.853440 3.164231 10.350420 6.722955 16 C 4.749003 6.427864 1.301753 8.885607 6.008120 17 C 6.099308 8.074733 2.308079 7.753206 7.416369 18 C 5.304609 7.403419 1.381215 6.859984 6.612608 19 C 8.300381 10.467820 6.487942 1.157947 9.191708 20 C 5.693807 7.918943 2.466475 5.385840 6.928492 21 C 6.611568 8.855800 3.731815 4.830907 7.810710 22 C 7.333195 9.587427 4.877088 3.508290 8.431457 23 C 7.243618 9.466400 5.082412 2.596086 8.249682 24 C 6.415873 8.595096 4.250706 3.508462 7.417031 25 C 5.585022 7.778848 2.869285 4.832008 6.711784 26 C 3.966894 4.255788 4.433912 11.371275 4.564698 27 C 4.309449 4.309951 5.216097 11.583684 4.638588 28 C 5.373046 4.838834 6.564553 12.912242 5.451627 29 C 6.065413 5.296592 7.223298 13.976327 6.130124 30 C 5.827480 5.248697 6.683731 13.808648 6.073695 31 C 4.845509 4.745992 5.348106 12.568468 5.338825 32 H 2.099663 2.152073 6.403172 9.774120 1.080750 33 H 3.229925 2.150880 6.134319 12.304605 3.150092 34 H 3.217503 4.979445 1.976961 8.180751 4.341025 35 H 5.108580 6.100739 3.321219 10.943530 6.142664 36 H 6.975681 8.973546 3.350934 7.706435 8.281744 37 H 6.982015 9.175326 4.069059 5.637124 8.205647 38 H 8.167526 10.404983 5.836396 3.487778 9.238090 39 H 6.667200 8.741578 4.893223 3.488135 7.547736 40 H 5.161589 7.248545 2.520731 5.647753 6.258870 41 H 4.109486 4.393237 4.984460 10.807247 4.448874 42 H 7.001842 6.003191 8.298369 14.986525 6.937804 43 H 6.624283 5.926031 7.431453 14.701305 6.846826 44 H 3.264475 3.970737 4.034946 10.905975 4.128856 45 H 2.522226 4.196797 2.734175 9.136996 3.756745 46 H 5.583959 6.872667 2.968141 9.612547 6.585674 47 H 6.624213 7.853817 3.464337 10.531125 7.700267 48 H 6.029491 6.830849 4.169253 11.308413 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550130 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827468 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956880 2.518745 1.506673 2.483358 17 C 7.216375 4.762531 4.810455 3.914174 4.677897 18 C 6.681680 4.355885 4.268420 3.669688 4.344130 19 C 10.416623 8.933525 8.936511 8.922323 9.254533 20 C 7.409509 5.334404 5.286931 4.936466 5.475224 21 C 8.398713 6.367469 6.524064 6.143313 6.765012 22 C 9.285898 7.447356 7.593885 7.342763 7.879332 23 C 9.287210 7.636995 7.628064 7.536794 7.918070 24 C 8.404586 6.804748 6.607459 6.599826 6.859154 25 C 7.419885 5.607586 5.350492 5.236927 5.548532 26 C 3.205167 2.506618 1.523976 2.531176 3.006355 27 C 3.594041 3.568980 2.537009 3.623711 3.675212 28 C 4.222006 4.698986 3.806990 4.768802 4.683466 29 C 4.521125 5.054612 4.348157 5.121301 5.137051 30 C 4.213003 4.367994 3.843130 4.414478 4.679500 31 C 3.557296 3.090509 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181542 6.619170 7.568813 33 H 1.081515 2.856638 3.538433 4.810237 5.840277 34 H 4.351806 2.646197 1.931005 2.508568 3.070562 35 H 4.876036 2.762127 2.165293 1.092967 2.159861 36 H 8.138711 5.719018 5.868392 4.950106 5.679110 37 H 8.633943 6.514806 6.807204 6.304225 7.042333 38 H 10.124785 8.307074 8.554001 8.274184 8.860380 39 H 8.659669 7.269182 6.956559 7.080025 7.201790 40 H 6.866580 5.127105 4.638565 4.612623 4.771422 41 H 3.908478 3.821084 2.739791 3.875014 3.818866 42 H 5.344760 6.099647 5.431097 6.173065 6.106081 43 H 4.865555 5.044486 4.688204 5.085152 5.396686 44 H 2.735435 1.091195 2.189015 2.810152 4.234037 45 H 3.311901 1.091434 2.178565 2.765691 4.189236 46 H 6.002349 4.198432 2.770034 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788156 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758948 2.487256 3.722055 1.400473 26 C 3.861005 6.236260 5.758573 10.318907 6.777139 27 C 4.886595 7.252283 6.584914 10.595249 7.417062 28 C 6.136644 8.537551 7.934976 11.942422 8.798404 29 C 6.574808 8.974374 8.560386 12.966983 9.573350 30 C 5.854584 8.179597 7.946959 12.749743 9.092333 31 C 4.506720 6.814239 6.585727 11.490158 7.752054 32 H 6.804143 8.042613 7.147518 9.022877 7.256885 33 H 5.687866 7.593076 7.199482 11.312896 8.078850 34 H 2.488028 4.243595 3.227801 7.126639 3.828782 35 H 2.120851 4.259244 4.328790 9.803537 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818147 2.734777 2.724680 4.588539 2.160855 38 H 6.861842 5.068294 4.649363 2.673666 3.405601 39 H 6.185302 5.879681 4.636446 2.673585 3.405832 40 H 3.776380 4.027546 2.685849 4.597475 2.150748 41 H 4.924710 7.180030 6.336573 9.862504 6.983311 42 H 7.639927 10.041114 9.638480 13.991996 10.646735 43 H 6.488475 8.720480 8.631211 13.624333 9.850675 44 H 3.342563 5.069282 4.941301 9.816936 6.063106 45 H 2.572013 3.923569 3.506244 8.053308 4.429955 46 H 2.756918 4.791077 4.173843 8.553388 5.068237 47 H 2.695008 4.494719 4.395681 9.426620 5.580992 48 H 3.437686 5.711742 5.399018 10.228894 6.520746 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038048 9.086338 9.047952 7.954695 6.739806 27 C 8.738538 9.656452 9.421635 8.214834 7.122579 28 C 10.120455 11.042319 10.789783 9.564605 8.492862 29 C 10.854584 11.875531 11.751698 10.584791 9.432897 30 C 10.305540 11.423907 11.461388 10.390627 9.153046 31 C 8.942651 10.082194 10.175400 9.153634 7.886726 32 H 8.057352 8.513229 8.222652 7.434728 6.917422 33 H 9.090641 10.065568 10.130621 9.236249 8.169387 34 H 5.154215 6.040919 5.872244 4.756060 3.572895 35 H 6.798316 8.069831 8.394564 7.545692 6.169635 36 H 2.924802 4.245392 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129246 8.760771 7.498904 6.507918 42 H 11.933864 12.945201 12.795225 11.608933 10.477283 43 H 11.013743 12.184170 12.307329 11.285669 10.016059 44 H 7.009838 8.170655 8.489938 7.733013 6.498090 45 H 5.365377 6.456653 6.742001 6.029504 4.847035 46 H 6.425021 7.410663 7.279906 6.124877 4.893514 47 H 6.780305 7.933968 8.075654 7.110558 5.798321 48 H 7.825458 8.926263 8.915580 7.805017 6.523229 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532172 5.462009 6.242873 7.012823 7.067966 33 H 3.045908 3.541838 3.909850 3.885633 3.429387 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969870 5.021930 4.066190 36 H 7.287320 8.326281 9.605117 10.008580 9.167335 37 H 8.326620 9.165928 10.529943 11.148011 10.475242 38 H 10.060331 10.675464 12.061581 12.863420 12.365188 39 H 8.191130 8.269003 9.570589 10.685178 10.631319 40 H 5.930218 6.197176 7.547903 8.539845 8.353063 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918367 4.970058 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693907 4.799847 5.516132 5.289566 47 H 4.007518 4.730845 5.656449 5.989888 5.435208 48 H 2.667808 3.178179 3.938530 4.280687 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374546 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434302 4.969842 4.927913 0.000000 35 H 2.796883 7.125157 4.719163 3.514307 0.000000 36 H 7.806050 8.863869 8.517261 5.284331 5.202042 37 H 9.093744 8.522302 9.255477 5.683279 6.805685 38 H 11.009844 9.281944 10.905790 7.064998 8.938926 39 H 9.467039 7.470014 9.522416 5.036764 8.088366 40 H 7.143061 6.522909 7.582628 2.782099 5.628246 41 H 3.371854 5.124219 4.131586 3.185920 4.516427 42 H 3.388285 7.770974 4.647649 6.937097 6.028660 43 H 2.134573 7.861054 3.941254 6.556686 4.534350 44 H 2.800194 5.165190 2.693360 3.631608 2.579422 45 H 4.099315 4.605135 3.798215 2.526678 3.094746 46 H 4.288231 7.320812 6.178258 2.622833 3.062951 47 H 4.441881 8.546474 6.759159 3.892468 2.514695 48 H 3.111372 7.776530 5.647425 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304475 0.000000 38 H 4.709016 2.464095 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753940 4.298274 4.959764 2.479107 0.000000 41 H 8.256801 8.866057 10.171231 7.448362 5.535003 42 H 11.070794 12.231094 13.937441 11.670291 9.564897 43 H 9.656349 11.097766 13.092253 11.580596 9.260356 44 H 5.955218 7.009422 8.973295 8.261378 6.070363 45 H 4.829201 5.475353 7.278122 6.601163 4.538544 46 H 5.804310 6.860681 8.437840 6.352990 4.008958 47 H 5.388540 6.968581 8.867191 7.527320 5.132947 48 H 6.710728 8.105305 9.917947 8.070461 5.680417 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967392 4.507338 0.000000 45 H 4.552386 7.169372 6.067001 1.778024 0.000000 46 H 3.522395 6.479083 6.126363 4.755357 4.377984 47 H 4.895802 6.910309 6.019845 4.914843 4.848755 48 H 3.518345 5.183178 4.621491 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865119532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000016 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 0.000000197 -0.000002995 -0.000001274 2 9 -0.000000938 -0.000001299 -0.000000258 3 9 0.000001018 0.000002798 0.000000826 4 8 0.000000344 0.000000795 0.000000268 5 7 -0.000001825 0.000000720 0.000000762 6 7 -0.000002210 0.000001480 0.000001002 7 7 -0.000002815 0.000002217 0.000001454 8 7 0.000000579 -0.000000713 -0.000000746 9 7 0.000001248 0.000001367 0.000000123 10 6 -0.000002493 0.000002030 0.000001744 11 6 -0.000002762 0.000001174 0.000001454 12 6 -0.000001370 -0.000000231 0.000000238 13 6 -0.000000129 0.000000026 -0.000000067 14 6 0.000000530 -0.000001096 -0.000000484 15 6 0.000001847 -0.000000872 -0.000000850 16 6 0.000000376 -0.000001450 -0.000000777 17 6 0.000000046 -0.000002602 -0.000001113 18 6 0.000000432 -0.000001516 -0.000000576 19 6 0.000001351 0.000000620 0.000000205 20 6 0.000000659 -0.000000932 -0.000000480 21 6 0.000000220 -0.000001394 -0.000000587 22 6 0.000000333 -0.000000783 -0.000000433 23 6 0.000000848 0.000000327 -0.000000246 24 6 0.000001383 0.000000748 -0.000000175 25 6 0.000001227 0.000000134 -0.000000267 26 6 -0.000000037 0.000000365 0.000000092 27 6 0.000000326 0.000001452 0.000000557 28 6 0.000000548 0.000001748 0.000000660 29 6 0.000000061 0.000001161 0.000000397 30 6 -0.000000506 0.000000106 0.000000223 31 6 -0.000000347 -0.000000413 0.000000114 32 1 -0.000002712 0.000002905 0.000001923 33 1 -0.000002520 0.000000806 0.000001066 34 1 0.000000523 0.000000555 0.000000050 35 1 0.000000138 -0.000001755 -0.000000733 36 1 0.000000040 -0.000003251 -0.000001309 37 1 -0.000000254 -0.000002195 -0.000000837 38 1 0.000000092 -0.000001208 -0.000000513 39 1 0.000001831 0.000001556 0.000000152 40 1 0.000001501 0.000000555 -0.000000194 41 1 0.000000826 0.000001977 0.000000543 42 1 0.000000106 0.000001459 0.000000537 43 1 -0.000000816 -0.000000456 0.000000011 44 1 -0.000001794 -0.000000908 0.000000148 45 1 -0.000001455 -0.000000548 0.000000124 46 1 0.000002194 -0.000000202 -0.000000705 47 1 0.000002246 -0.000001629 -0.000001283 48 1 0.000001909 -0.000000631 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003251 RMS 0.000001228 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 0.000000074 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.59D-11 DEPred=-1.11D-11 R= 2.34D+00 Trust test= 2.34D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.27331300D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48052 0.51948 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 -0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 -0.00000 0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 -0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 -0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 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1.85986 A18 1.93283 0.00000 -0.00000 0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 -0.00000 0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 -0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 -0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 -0.00000 0.00000 0.00000 1.91077 A31 1.90977 -0.00000 -0.00000 0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 -0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.01128 D80 3.11207 -0.00000 -0.00000 -0.00000 -0.00000 3.11207 D81 -3.13261 -0.00000 -0.00000 -0.00000 -0.00000 -3.13261 D82 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D83 0.00787 -0.00000 0.00000 -0.00000 -0.00000 0.00787 D84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13934 -0.00000 -0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11661 D88 0.01579 0.00000 0.00000 0.00000 0.00000 0.01579 D89 3.13864 -0.00000 -0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 -0.00000 -0.00000 -0.00000 -0.00000 -3.13383 D99 3.13784 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00420 -0.00000 -0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 -0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 -0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000008 0.000004 NO Predicted change in Energy=-8.320015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962962 7.948324 6.665651 2 9 0 -2.010530 10.803488 2.889462 3 9 0 2.351587 9.527648 -0.056468 4 8 0 1.107006 8.410739 4.443508 5 7 0 1.133752 11.171698 5.057072 6 7 0 2.183335 10.902708 5.859240 7 7 0 2.699755 12.558008 4.411454 8 7 0 -0.483233 7.355959 6.490839 9 7 0 3.712841 4.223757 12.038452 10 6 0 3.095141 11.758152 5.437203 11 6 0 1.460175 12.154678 4.198908 12 6 0 -0.086823 10.393303 5.138226 13 6 0 -0.044897 9.172979 4.183262 14 6 0 -1.330329 8.308389 4.366554 15 6 0 -1.303930 7.079806 3.447393 16 6 0 -1.463453 7.861276 5.799185 17 6 0 -2.194614 7.256426 8.036315 18 6 0 -0.876040 7.013183 7.769887 19 6 0 2.938080 4.697195 11.319814 20 6 0 0.107406 6.424092 8.696801 21 6 0 -0.143046 6.371283 10.074291 22 6 0 0.779561 5.802819 10.938208 23 6 0 1.975702 5.284881 10.427233 24 6 0 2.242332 5.339654 9.054883 25 6 0 1.310072 5.907210 8.199052 26 6 0 0.061692 9.664239 2.744580 27 6 0 1.175939 9.352367 1.966554 28 6 0 1.266821 9.841259 0.672426 29 6 0 0.287970 10.639851 0.103561 30 6 0 -0.828560 10.956995 0.870739 31 6 0 -0.919292 10.467349 2.162869 32 1 0 4.076001 11.811322 5.887877 33 1 0 0.771414 12.538896 3.458868 34 1 0 0.972242 7.973969 5.304236 35 1 0 -2.195428 8.928850 4.119154 36 1 0 -2.751093 7.052150 8.938954 37 1 0 -1.057139 6.791664 10.479502 38 1 0 0.584307 5.765079 12.003821 39 1 0 3.171251 4.936923 8.667226 40 1 0 1.505681 5.947082 7.133789 41 1 0 1.965945 8.735301 2.374558 42 1 0 0.401514 11.001122 -0.911384 43 1 0 -1.627582 11.577893 0.483160 44 1 0 -0.935374 11.038208 4.904206 45 1 0 -0.170934 10.053457 6.171986 46 1 0 -0.416195 6.479061 3.655979 47 1 0 -2.191968 6.465899 3.611661 48 1 0 -1.283460 7.386415 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828943 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660084 4.226031 4.800652 0.000000 5 N 5.455340 3.836746 5.507659 2.828439 0.000000 6 N 5.988578 5.139837 6.075747 3.061485 1.348130 7 N 7.641790 5.251817 5.409864 4.442716 2.188846 8 N 2.555487 5.214212 7.457859 2.798747 4.385224 9 N 9.343754 12.639377 13.276722 9.055626 10.181613 10 C 7.261163 5.785347 5.975653 4.018119 2.082180 11 C 6.583493 3.947930 5.079776 3.768506 1.345083 12 C 4.072239 2.987615 5.803451 2.416283 1.449926 13 C 4.022081 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723425 3.830977 5.624214 2.928522 5.027618 16 C 1.734033 4.174014 7.184706 2.957537 4.272598 17 C 1.716917 6.253450 9.556126 5.014119 5.939972 18 C 2.539502 6.282677 8.831305 4.117090 5.356479 19 C 8.188612 11.525900 12.373239 8.026632 9.186769 20 C 3.984472 7.575615 9.554482 4.799632 6.069661 21 C 4.696575 8.646022 10.900372 6.117820 7.060218 22 C 6.071608 9.877936 11.714458 7.006396 7.971077 23 C 6.755281 10.156921 11.315933 6.806657 8.012622 24 C 6.293543 9.271070 10.028357 5.655555 7.157107 25 C 4.977578 7.949319 9.074466 4.518075 6.133348 26 C 5.240963 2.369173 3.620518 2.355908 2.961311 27 C 6.417425 3.620924 2.346378 2.650796 3.586508 28 C 7.575818 4.072120 1.344007 4.036458 4.583982 29 C 7.802172 3.615401 2.349706 4.947211 5.053263 30 C 6.869408 2.344324 3.607781 4.795260 4.628406 31 C 5.549515 1.353413 4.062899 3.679245 3.617666 32 H 8.066889 6.859452 6.597273 4.739737 3.123490 33 H 6.730703 3.327923 4.891027 4.257208 2.134192 34 H 4.164125 4.768044 5.749231 0.974567 3.211331 35 H 2.834641 2.249577 6.202397 3.358529 4.122317 36 H 2.452738 7.156628 10.634052 6.077806 6.865254 37 H 4.417634 8.637847 11.406651 6.613482 7.306672 38 H 6.770948 10.732674 12.756598 8.026896 8.819906 39 H 7.120633 9.728823 9.891888 5.845365 7.487124 40 H 4.918627 7.345933 8.076869 3.669626 5.634509 41 H 6.582320 4.511638 2.585811 2.263553 3.718125 42 H 8.834633 4.505935 2.589361 5.990215 6.015624 43 H 7.292476 2.556686 4.508712 5.761354 5.358230 44 H 4.094043 2.295702 6.139559 3.359635 2.079055 45 H 3.531389 3.836876 6.740417 2.705418 2.048341 46 H 4.207479 4.672271 5.544075 2.582968 5.136753 47 H 3.481216 4.401042 6.593434 3.918878 5.940889 48 H 4.619409 3.527799 4.881478 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482068 6.443336 0.000000 9 N 9.226616 11.342715 7.628482 0.000000 10 C 1.319579 1.359508 5.770113 10.036192 0.000000 11 C 2.201611 1.320761 5.661933 11.376839 2.088952 12 C 2.435769 3.602660 3.348457 10.005692 3.475211 13 C 3.281140 4.363898 2.969615 10.015957 4.256210 14 C 4.615673 5.856864 2.477354 10.048671 5.712437 15 C 5.708994 6.853438 3.164232 10.350425 6.722952 16 C 4.748998 6.427861 1.301753 8.885607 6.008115 17 C 6.099301 8.074729 2.308079 7.753206 7.416362 18 C 5.304598 7.403409 1.381216 6.859984 6.612595 19 C 8.300356 10.467790 6.487943 1.157946 9.191675 20 C 5.693790 7.918927 2.466475 5.385840 6.928473 21 C 6.611544 8.855778 3.731815 4.830907 7.810685 22 C 7.333169 9.587401 4.877088 3.508291 8.431427 23 C 7.243594 9.466374 5.082412 2.596087 8.249653 24 C 6.415855 8.595075 4.250707 3.508462 7.417008 25 C 5.585008 7.778833 2.869287 4.832008 6.711766 26 C 3.966898 4.255790 4.433910 11.371271 4.564702 27 C 4.309456 4.309952 5.216096 11.583680 4.638592 28 C 5.373054 4.838838 6.564552 12.912238 5.451635 29 C 6.065421 5.296600 7.223297 13.976323 6.130133 30 C 5.827486 5.248706 6.683729 13.808643 6.073703 31 C 4.845513 4.745998 5.348105 12.568462 5.338830 32 H 2.099663 2.152073 6.403159 9.774078 1.080750 33 H 3.229925 2.150880 6.134315 12.304584 3.150092 34 H 3.217498 4.979436 1.976959 8.180748 4.341016 35 H 5.108580 6.100742 3.321219 10.943529 6.142664 36 H 6.975674 8.973544 3.350934 7.706435 8.281737 37 H 6.981990 9.175303 4.069058 5.637125 8.205621 38 H 8.167497 10.404954 5.836395 3.487779 9.238057 39 H 6.667185 8.741559 4.893224 3.488135 7.547715 40 H 5.161582 7.248536 2.520733 5.647754 6.258859 41 H 4.109492 4.393236 4.984458 10.807244 4.448877 42 H 7.001851 6.003200 8.298367 14.986521 6.937815 43 H 6.624288 5.926041 7.431452 14.701299 6.846834 44 H 3.264475 3.970738 4.034947 10.905967 4.128856 45 H 2.522226 4.196797 2.734171 9.136987 3.756745 46 H 5.583956 6.872662 2.968143 9.612553 6.585669 47 H 6.624211 7.853816 3.464339 10.531134 7.700264 48 H 6.029491 6.830848 4.169254 11.308418 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827468 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956880 2.518744 1.506673 2.483358 17 C 7.216374 4.762532 4.810455 3.914174 4.677897 18 C 6.681674 4.355883 4.268418 3.669688 4.344132 19 C 10.416600 8.933516 8.936507 8.922323 9.254538 20 C 7.409497 5.334400 5.286929 4.936466 5.475227 21 C 8.398697 6.367460 6.524060 6.143311 6.765015 22 C 9.285877 7.447346 7.593880 7.342762 7.879336 23 C 9.287191 7.636987 7.628060 7.536794 7.918074 24 C 8.404572 6.804744 6.607457 6.599827 6.859158 25 C 7.419875 5.607584 5.350491 5.236928 5.548536 26 C 3.205169 2.506618 1.523976 2.531176 3.006354 27 C 3.594042 3.568980 2.537009 3.623710 3.675210 28 C 4.222010 4.698987 3.806990 4.768801 4.683464 29 C 4.521131 5.054612 4.348157 5.121300 5.137050 30 C 4.213010 4.367993 3.843130 4.414477 4.679500 31 C 3.557302 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181541 6.619167 7.568809 33 H 1.081515 2.856638 3.538432 4.810239 5.840278 34 H 4.351800 2.646197 1.931005 2.508569 3.070562 35 H 4.876039 2.762128 2.165293 1.092967 2.159861 36 H 8.138711 5.719019 5.868392 4.950106 5.679110 37 H 8.633925 6.514795 6.807197 6.304222 7.042335 38 H 10.124762 8.307062 8.553995 8.274183 8.860384 39 H 8.659656 7.269179 6.956559 7.080027 7.201795 40 H 6.866575 5.127107 4.638568 4.612625 4.771424 41 H 3.908478 3.821085 2.739792 3.875013 3.818864 42 H 5.344767 6.099648 5.431097 6.173065 6.106079 43 H 4.865563 5.044485 4.688204 5.085152 5.396686 44 H 2.735435 1.091195 2.189015 2.810155 4.234039 45 H 3.311900 1.091434 2.178565 2.765690 4.189234 46 H 6.002347 4.198432 2.770033 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487256 3.722056 1.400474 26 C 3.861004 6.236260 5.758572 10.318903 6.777137 27 C 4.886594 7.252283 6.584913 10.595246 7.417061 28 C 6.136643 8.537551 7.934975 11.942419 8.798402 29 C 6.574807 8.974373 8.560385 12.966979 9.573348 30 C 5.854583 8.179596 7.946958 12.749738 9.092331 31 C 4.506720 6.814239 6.585726 11.490154 7.752052 32 H 6.804137 8.042604 7.147504 9.022838 7.256863 33 H 5.687868 7.593078 7.199478 11.312877 8.078841 34 H 2.488028 4.243595 3.227799 7.126636 3.828780 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734779 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673666 3.405601 39 H 6.185303 5.879681 4.636447 2.673585 3.405832 40 H 3.776382 4.027544 2.685849 4.597476 2.150748 41 H 4.924709 7.180029 6.336572 9.862502 6.983310 42 H 7.639926 10.041113 9.638479 13.991993 10.646733 43 H 6.488475 8.720480 8.631210 13.624329 9.850673 44 H 3.342567 5.069287 4.941303 9.816930 6.063105 45 H 2.572011 3.923568 3.506241 8.053300 4.429950 46 H 2.756918 4.791076 4.173845 8.553395 5.068241 47 H 2.695009 4.494719 4.395683 9.426628 5.580996 48 H 3.437686 5.711742 5.399019 10.228899 6.520748 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038043 9.086333 9.047948 7.954694 6.739806 27 C 8.738535 9.656448 9.421632 8.214833 7.122579 28 C 10.120451 11.042315 10.789780 9.564605 8.492863 29 C 10.854579 11.875526 11.751695 10.584790 9.432897 30 C 10.305535 11.423901 11.461384 10.390626 9.153046 31 C 8.942646 10.082189 10.175396 9.153633 7.886726 32 H 8.057323 8.513194 8.222618 7.434700 6.917401 33 H 9.090627 10.065551 10.130604 9.236237 8.169379 34 H 5.154211 6.040915 5.872241 4.756059 3.572895 35 H 6.798315 8.069829 8.394564 7.545692 6.169636 36 H 2.924804 4.245394 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326002 9.129242 8.760769 7.498904 6.507918 42 H 11.933860 12.945197 12.795222 11.608933 10.477283 43 H 11.013738 12.184164 12.307324 11.285668 10.016059 44 H 7.009832 8.170648 8.489933 7.733011 6.498090 45 H 5.365367 6.456643 6.741994 6.029501 4.847034 46 H 6.425025 7.410668 7.279911 6.124882 4.893518 47 H 6.780311 7.933975 8.075660 7.110563 5.798325 48 H 7.825460 8.926267 8.915584 7.805021 6.523233 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532175 5.462014 6.242882 7.012833 7.067975 33 H 3.045909 3.541837 3.909851 3.885637 3.429393 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287321 8.326281 9.605117 10.008580 9.167336 37 H 8.326614 9.165922 10.529937 11.148005 10.475236 38 H 10.060324 10.675458 12.061575 12.863413 12.365181 39 H 8.191130 8.269004 9.570590 10.685179 10.631320 40 H 5.930221 6.197179 7.547906 8.539848 8.353066 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991177 4.918365 4.970055 4.035698 45 H 3.457270 4.471158 5.688350 6.113937 5.417755 46 H 3.347295 3.693905 4.799845 5.516130 5.289565 47 H 4.007517 4.730843 5.656447 5.989886 5.435207 48 H 2.667807 3.178177 3.938527 4.280685 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374551 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434302 4.969833 4.927908 0.000000 35 H 2.796883 7.125157 4.719169 3.514307 0.000000 36 H 7.806050 8.863860 8.517264 5.284331 5.202043 37 H 9.093737 8.522272 9.255462 5.683275 6.805682 38 H 11.009837 9.281905 10.905771 7.064993 8.938924 39 H 9.467038 7.469988 9.522405 5.036764 8.088368 40 H 7.143064 6.522895 7.582625 2.782102 5.628248 41 H 3.371854 5.124223 4.131582 3.185920 4.516426 42 H 3.388285 7.770987 4.647653 6.937098 6.028659 43 H 2.134573 7.861063 3.941262 6.556686 4.534350 44 H 2.800190 5.165191 2.693360 3.631609 2.579425 45 H 4.099313 4.605135 3.798215 2.526680 3.094743 46 H 4.288231 7.320806 6.178257 2.622834 3.062951 47 H 4.441881 8.546470 6.759162 3.892468 2.514695 48 H 3.111372 7.776528 5.647427 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304479 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294615 4.960210 4.302440 0.000000 40 H 4.753938 4.298274 4.959765 2.479107 0.000000 41 H 8.256800 8.866052 10.171227 7.448363 5.535006 42 H 11.070794 12.231087 13.937435 11.670292 9.564901 43 H 9.656350 11.097759 13.092246 11.580596 9.260358 44 H 5.955224 7.009415 8.973286 8.261378 6.070367 45 H 4.829201 5.475340 7.278110 6.601162 4.538548 46 H 5.804309 6.860685 8.437846 6.352996 4.008961 47 H 5.388540 6.968587 8.867198 7.527325 5.132949 48 H 6.710728 8.105306 9.917950 8.070466 5.680420 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485549 5.967389 4.507334 0.000000 45 H 4.552389 7.169372 6.066998 1.778024 0.000000 46 H 3.522393 6.479081 6.126363 4.755359 4.377984 47 H 4.895799 6.910307 6.019845 4.914846 4.848753 48 H 3.518342 5.183176 4.621491 4.442042 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868517609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000012 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3586 3420. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2073 1016. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 -0.000002873 -0.000001169 2 9 -0.000001020 -0.000001324 -0.000000268 3 9 0.000000994 0.000002821 0.000000894 4 8 0.000000479 0.000000827 0.000000189 5 7 -0.000002043 0.000000732 0.000000875 6 7 -0.000001918 0.000001249 0.000001114 7 7 -0.000002897 0.000002136 0.000001819 8 7 0.000000640 -0.000000940 -0.000000347 9 7 0.000001322 0.000001222 0.000000206 10 6 -0.000002646 0.000002333 0.000001500 11 6 -0.000002351 0.000001180 0.000001040 12 6 -0.000001478 -0.000000305 0.000000311 13 6 -0.000000085 -0.000000013 0.000000080 14 6 0.000000544 -0.000001109 -0.000000667 15 6 0.000001797 -0.000000863 -0.000000843 16 6 0.000000433 -0.000001556 -0.000000689 17 6 0.000000246 -0.000002591 -0.000001116 18 6 0.000000462 -0.000001448 -0.000000809 19 6 0.000001033 0.000000899 -0.000000101 20 6 0.000000617 -0.000000862 -0.000000580 21 6 0.000000208 -0.000001387 -0.000000663 22 6 0.000000432 -0.000000862 -0.000000438 23 6 0.000001022 0.000000188 -0.000000137 24 6 0.000001375 0.000000731 -0.000000008 25 6 0.000001151 0.000000225 -0.000000246 26 6 -0.000000014 0.000000371 0.000000205 27 6 0.000000563 0.000001417 0.000000372 28 6 0.000000461 0.000001818 0.000000583 29 6 0.000000062 0.000001115 0.000000472 30 6 -0.000000398 0.000000066 0.000000090 31 6 -0.000000554 -0.000000215 -0.000000032 32 1 -0.000002811 0.000002888 0.000001930 33 1 -0.000002587 0.000000791 0.000000992 34 1 0.000000464 0.000000563 0.000000106 35 1 0.000000095 -0.000001705 -0.000000745 36 1 0.000000040 -0.000003227 -0.000001353 37 1 -0.000000249 -0.000002218 -0.000000832 38 1 0.000000069 -0.000001236 -0.000000528 39 1 0.000001818 0.000001571 0.000000144 40 1 0.000001516 0.000000569 -0.000000166 41 1 0.000000844 0.000001970 0.000000596 42 1 0.000000096 0.000001439 0.000000586 43 1 -0.000000816 -0.000000490 0.000000038 44 1 -0.000001837 -0.000000890 0.000000148 45 1 -0.000001443 -0.000000562 0.000000187 46 1 0.000002237 -0.000000210 -0.000000686 47 1 0.000002245 -0.000001610 -0.000001270 48 1 0.000001911 -0.000000622 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003227 RMS 0.000001228 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 0.000000033 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 1.50D-11 DEPred=-8.32D-12 R=-1.80D+00 Trust test=-1.80D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.32810674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 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-0.00049 D121 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.568440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962959 7.948331 6.665654 2 9 0 -2.010528 10.803485 2.889462 3 9 0 2.351590 9.527648 -0.056467 4 8 0 1.107009 8.410738 4.443509 5 7 0 1.133753 11.171703 5.057063 6 7 0 2.183344 10.902716 5.859222 7 7 0 2.699742 12.558027 4.411441 8 7 0 -0.483231 7.355960 6.490843 9 7 0 3.712831 4.223737 12.038453 10 6 0 3.095141 11.758168 5.437183 11 6 0 1.460164 12.154688 4.198900 12 6 0 -0.086818 10.393303 5.138227 13 6 0 -0.044894 9.172979 4.183263 14 6 0 -1.330326 8.308390 4.366557 15 6 0 -1.303928 7.079805 3.447397 16 6 0 -1.463450 7.861278 5.799188 17 6 0 -2.194612 7.256431 8.036319 18 6 0 -0.876039 7.013186 7.769891 19 6 0 2.938072 4.697180 11.319815 20 6 0 0.107405 6.424091 8.696804 21 6 0 -0.143049 6.371277 10.074293 22 6 0 0.779556 5.802808 10.938210 23 6 0 1.975697 5.284872 10.427235 24 6 0 2.242330 5.339650 9.054886 25 6 0 1.310072 5.907211 8.199056 26 6 0 0.061694 9.664238 2.744581 27 6 0 1.175941 9.352367 1.966555 28 6 0 1.266824 9.841259 0.672426 29 6 0 0.287973 10.639849 0.103562 30 6 0 -0.828559 10.956993 0.870739 31 6 0 -0.919290 10.467347 2.162869 32 1 0 4.076004 11.811343 5.887850 33 1 0 0.771394 12.538904 3.458867 34 1 0 0.972246 7.973970 5.304238 35 1 0 -2.195425 8.928851 4.119156 36 1 0 -2.751092 7.052157 8.938958 37 1 0 -1.057142 6.791655 10.479505 38 1 0 0.584299 5.765063 12.003823 39 1 0 3.171249 4.936920 8.667230 40 1 0 1.505683 5.947087 7.133793 41 1 0 1.965948 8.735301 2.374559 42 1 0 0.401516 11.001120 -0.911384 43 1 0 -1.627580 11.577890 0.483159 44 1 0 -0.935373 11.038204 4.904212 45 1 0 -0.170921 10.053457 6.171987 46 1 0 -0.416194 6.479059 3.655984 47 1 0 -2.191968 6.465900 3.611666 48 1 0 -1.283458 7.386412 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828940 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660085 4.226032 4.800651 0.000000 5 N 5.455340 3.836742 5.507652 2.828443 0.000000 6 N 5.988586 5.139834 6.075730 3.061486 1.348130 7 N 7.641790 5.251808 5.409862 4.442728 2.188846 8 N 2.555487 5.214213 7.457862 2.798749 4.385231 9 N 9.343754 12.639382 13.276729 9.055631 10.181634 10 C 7.261169 5.785340 5.975640 4.018127 2.082180 11 C 6.583489 3.947921 5.079777 3.768516 1.345083 12 C 4.072237 2.987617 5.803450 2.416282 1.449926 13 C 4.022081 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723426 3.830976 5.624217 2.928522 5.027618 16 C 1.734033 4.174013 7.184707 2.957538 4.272601 17 C 1.716917 6.253449 9.556127 5.014121 5.939977 18 C 2.539502 6.282677 8.831307 4.117092 5.356487 19 C 8.188612 11.525904 12.373244 8.026636 9.186788 20 C 3.984472 7.575617 9.554485 4.799635 6.069672 21 C 4.696574 8.646026 10.900377 6.117825 7.060234 22 C 6.071608 9.877940 11.714463 7.006402 7.971096 23 C 6.755281 10.156925 11.315938 6.806661 8.012639 24 C 6.293543 9.271071 10.028361 5.655558 7.157120 25 C 4.977578 7.949320 9.074469 4.518077 6.133358 26 C 5.240962 2.369173 3.620518 2.355908 2.961306 27 C 6.417426 3.620924 2.346378 2.650796 3.586503 28 C 7.575818 4.072120 1.344007 4.036458 4.583975 29 C 7.802172 3.615401 2.349706 4.947211 5.053256 30 C 6.869407 2.344325 3.607781 4.795260 4.628399 31 C 5.549514 1.353413 4.062899 3.679246 3.617660 32 H 8.066898 6.859445 6.597255 4.739744 3.123489 33 H 6.730694 3.327912 4.891038 4.257219 2.134192 34 H 4.164127 4.768044 5.749231 0.974567 3.211336 35 H 2.834640 2.249575 6.202397 3.358529 4.122315 36 H 2.452738 7.156627 10.634053 6.077808 6.865259 37 H 4.417634 8.637852 11.406656 6.613488 7.306689 38 H 6.770948 10.732679 12.756604 8.026902 8.819927 39 H 7.120633 9.728824 9.891890 5.845367 7.487136 40 H 4.918627 7.345931 8.076870 3.669625 5.634514 41 H 6.582321 4.511638 2.585811 2.263553 3.718122 42 H 8.834632 4.505934 2.589361 5.990215 6.015616 43 H 7.292474 2.556686 4.508712 5.761354 5.358222 44 H 4.094033 2.295707 6.139563 3.359636 2.079055 45 H 3.531393 3.836883 6.740413 2.705414 2.048341 46 H 4.207479 4.672271 5.544080 2.582968 5.136756 47 H 3.481217 4.401040 6.593438 3.918878 5.940890 48 H 4.619410 3.527798 4.881481 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482081 6.443348 0.000000 9 N 9.226645 11.342753 7.628482 0.000000 10 C 1.319579 1.359508 5.770128 10.036232 0.000000 11 C 2.201611 1.320761 5.661941 11.376866 2.088952 12 C 2.435769 3.602661 3.348458 10.005698 3.475211 13 C 3.281139 4.363902 2.969616 10.015962 4.256211 14 C 4.615675 5.856866 2.477354 10.048672 5.712440 15 C 5.708995 6.853443 3.164232 10.350422 6.722956 16 C 4.749006 6.427866 1.301753 8.885607 6.008123 17 C 6.099315 8.074736 2.308079 7.753205 7.416376 18 C 5.304614 7.403422 1.381215 6.859983 6.612613 19 C 8.300384 10.467825 6.487942 1.157947 9.191713 20 C 5.693811 7.918947 2.466475 5.385840 6.928497 21 C 6.611571 8.855803 3.731815 4.830907 7.810715 22 C 7.333198 9.587430 4.877088 3.508290 8.431462 23 C 7.243620 9.466404 5.082412 2.596086 8.249687 24 C 6.415875 8.595102 4.250706 3.508462 7.417037 25 C 5.585025 7.778854 2.869286 4.832008 6.711789 26 C 3.966890 4.255788 4.433912 11.371276 4.564695 27 C 4.309444 4.309953 5.216098 11.583686 4.638584 28 C 5.373039 4.838834 6.564554 12.912244 5.451622 29 C 6.065407 5.296590 7.223299 13.976329 6.130118 30 C 5.827475 5.248693 6.683730 13.808649 6.073689 31 C 4.845505 4.745989 5.348106 12.568467 5.338821 32 H 2.099663 2.152073 6.403176 9.774128 1.080750 33 H 3.229925 2.150880 6.134320 12.304607 3.150092 34 H 3.217503 4.979449 1.976962 8.180752 4.341027 35 H 5.108581 6.100739 3.321219 10.943530 6.142664 36 H 6.975689 8.973550 3.350934 7.706434 8.281751 37 H 6.982019 9.175327 4.069059 5.637124 8.205651 38 H 8.167529 10.404985 5.836396 3.487778 9.238095 39 H 6.667202 8.741586 4.893223 3.488135 7.547742 40 H 5.161591 7.248553 2.520732 5.647753 6.258876 41 H 4.109480 4.393242 4.984461 10.807250 4.448872 42 H 7.001836 6.003187 8.298369 14.986527 6.937797 43 H 6.624278 5.926026 7.431453 14.701305 6.846820 44 H 3.264475 3.970736 4.034942 10.905969 4.128855 45 H 2.522227 4.196797 2.734172 9.136990 3.756746 46 H 5.583959 6.872672 2.968142 9.612549 6.585676 47 H 6.624213 7.853819 3.464339 10.531129 7.700268 48 H 6.029488 6.830850 4.169253 11.308415 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550130 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827470 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518745 1.506673 2.483358 17 C 7.216376 4.762531 4.810456 3.914174 4.677897 18 C 6.681681 4.355883 4.268420 3.669688 4.344131 19 C 10.416624 8.933522 8.936511 8.922323 9.254535 20 C 7.409510 5.334402 5.286930 4.936466 5.475226 21 C 8.398713 6.367465 6.524064 6.143312 6.765013 22 C 9.285898 7.447352 7.593884 7.342763 7.879334 23 C 9.287212 7.636992 7.628063 7.536794 7.918072 24 C 8.404590 6.804746 6.607459 6.599827 6.859156 25 C 7.419888 5.607584 5.350492 5.236927 5.548534 26 C 3.205168 2.506618 1.523976 2.531176 3.006355 27 C 3.594044 3.568979 2.537009 3.623711 3.675213 28 C 4.222008 4.698986 3.806990 4.768802 4.683467 29 C 4.521125 5.054612 4.348157 5.121301 5.137052 30 C 4.213001 4.367994 3.843130 4.414478 4.679501 31 C 3.557295 3.090509 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181542 6.619171 7.568813 33 H 1.081515 2.856638 3.538436 4.810238 5.840280 34 H 4.351809 2.646196 1.931005 2.508569 3.070562 35 H 4.876035 2.762128 2.165293 1.092967 2.159861 36 H 8.138712 5.719018 5.868392 4.950106 5.679110 37 H 8.633941 6.514802 6.807203 6.304224 7.042334 38 H 10.124784 8.307070 8.554000 8.274184 8.860381 39 H 8.659674 7.269180 6.956560 7.080026 7.201792 40 H 6.866585 5.127103 4.638566 4.612624 4.771424 41 H 3.908484 3.821083 2.739791 3.875014 3.818867 42 H 5.344760 6.099648 5.431097 6.173066 6.106082 43 H 4.865551 5.044487 4.688204 5.085152 5.396687 44 H 2.735434 1.091195 2.189015 2.810151 4.234037 45 H 3.311900 1.091434 2.178565 2.765693 4.189236 46 H 6.002353 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789754 24 C 5.539944 4.939431 3.765124 2.454939 2.421185 25 C 4.155739 3.758948 2.487256 3.722055 1.400473 26 C 3.861005 6.236261 5.758573 10.318908 6.777139 27 C 4.886595 7.252284 6.584915 10.595251 7.417064 28 C 6.136644 8.537552 7.934977 11.942424 8.798405 29 C 6.574808 8.974374 8.560386 12.966984 9.573351 30 C 5.854583 8.179596 7.946959 12.749743 9.092333 31 C 4.506720 6.814238 6.585727 11.490158 7.752054 32 H 6.804147 8.042622 7.147525 9.022885 7.256892 33 H 5.687866 7.593075 7.199481 11.312897 8.078850 34 H 2.488029 4.243597 3.227802 7.126640 3.828783 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818147 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068294 4.649363 2.673665 3.405601 39 H 6.185302 5.879681 4.636446 2.673585 3.405832 40 H 3.776381 4.027545 2.685849 4.597475 2.150748 41 H 4.924710 7.180031 6.336574 9.862507 6.983313 42 H 7.639927 10.041114 9.638480 13.991998 10.646736 43 H 6.488475 8.720479 8.631210 13.624333 9.850674 44 H 3.342560 5.069279 4.941296 9.816931 6.063100 45 H 2.572014 3.923571 3.506242 8.053302 4.429951 46 H 2.756918 4.791076 4.173844 8.553391 5.068239 47 H 2.695009 4.494719 4.395682 9.426624 5.580994 48 H 3.437686 5.711742 5.399019 10.228896 6.520747 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038047 9.086338 9.047952 7.954696 6.739807 27 C 8.738539 9.656453 9.421637 8.214836 7.122581 28 C 10.120455 11.042320 10.789785 9.564608 8.492865 29 C 10.854584 11.875531 11.751699 10.584793 9.432899 30 C 10.305539 11.423906 11.461388 10.390628 9.153047 31 C 8.942650 10.082193 10.175399 9.153634 7.886726 32 H 8.057359 8.513236 8.222660 7.434735 6.917429 33 H 9.090638 10.065567 10.130621 9.236252 8.169389 34 H 5.154216 6.040920 5.872245 4.756061 3.572897 35 H 6.798316 8.069830 8.394564 7.545692 6.169636 36 H 2.924803 4.245392 5.261254 5.280188 4.283855 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326007 9.129248 8.760773 7.498907 6.507921 42 H 11.933864 12.945201 12.795226 11.608935 10.477285 43 H 11.013742 12.184168 12.307328 11.285670 10.016060 44 H 7.009831 8.170648 8.489932 7.733008 6.498086 45 H 5.365372 6.456648 6.741996 6.029499 4.847030 46 H 6.425023 7.410664 7.279908 6.124879 4.893517 47 H 6.780307 7.933971 8.075657 7.110561 5.798324 48 H 7.825458 8.926265 8.915582 7.805019 6.523231 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532168 5.462004 6.242866 7.012815 7.067959 33 H 3.045913 3.541847 3.909859 3.885638 3.429388 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066189 36 H 7.287321 8.326282 9.605117 10.008580 9.167335 37 H 8.326619 9.165928 10.529942 11.148010 10.475240 38 H 10.060330 10.675464 12.061581 12.863419 12.365187 39 H 8.191132 8.269006 9.570593 10.685181 10.631321 40 H 5.930220 6.197179 7.547907 8.539848 8.353065 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991181 4.918369 4.970061 4.035704 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347297 3.693909 4.799849 5.516134 5.289567 47 H 4.007518 4.730845 5.656449 5.989888 5.435208 48 H 2.667808 3.178179 3.938530 4.280688 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434302 4.969845 4.927917 0.000000 35 H 2.796882 7.125157 4.719162 3.514307 0.000000 36 H 7.806049 8.863879 8.517259 5.284333 5.202042 37 H 9.093742 8.522309 9.255473 5.683280 6.805684 38 H 11.009842 9.281951 10.905787 7.064999 8.938926 39 H 9.467040 7.470021 9.522421 5.036765 8.088367 40 H 7.143063 6.522916 7.582633 2.782101 5.628247 41 H 3.371854 5.124216 4.131595 3.185920 4.516426 42 H 3.388285 7.770965 4.647654 6.937098 6.028659 43 H 2.134573 7.861047 3.941252 6.556686 4.534349 44 H 2.800196 5.165190 2.693358 3.631606 2.579421 45 H 4.099316 4.605135 3.798214 2.526675 3.094749 46 H 4.288233 7.320814 6.178264 2.622834 3.062951 47 H 4.441881 8.546476 6.759160 3.892469 2.514694 48 H 3.111372 7.776528 5.647428 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304476 0.000000 38 H 4.709017 2.464096 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753939 4.298274 4.959764 2.479107 0.000000 41 H 8.256802 8.866058 10.171233 7.448365 5.535006 42 H 11.070794 12.231093 13.937441 11.670295 9.564900 43 H 9.656348 11.097764 13.092251 11.580598 9.260357 44 H 5.955215 7.009415 8.973288 8.261375 6.070360 45 H 4.829204 5.475349 7.278117 6.601158 4.538540 46 H 5.804309 6.860682 8.437842 6.352993 4.008960 47 H 5.388540 6.968583 8.867193 7.527323 5.132949 48 H 6.710728 8.105305 9.917948 8.070464 5.680419 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967395 4.507340 0.000000 45 H 4.552384 7.169372 6.067002 1.778024 0.000000 46 H 3.522397 6.479085 6.126365 4.755357 4.377984 47 H 4.895802 6.910309 6.019845 4.914842 4.848756 48 H 3.518344 5.183179 4.621492 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864179119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3101 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 -0.000002933 -0.000001198 2 9 -0.000000972 -0.000001296 -0.000000209 3 9 0.000000947 0.000002816 0.000000915 4 8 0.000000381 0.000000862 0.000000226 5 7 -0.000002065 0.000000654 0.000000664 6 7 -0.000001933 0.000001569 0.000001477 7 7 -0.000003035 0.000001824 0.000001472 8 7 0.000000638 -0.000000915 -0.000000401 9 7 0.000001297 0.000001349 0.000000136 10 6 -0.000002583 0.000002168 0.000001592 11 6 -0.000002333 0.000001559 0.000001196 12 6 -0.000001415 -0.000000345 0.000000188 13 6 -0.000000039 -0.000000115 0.000000059 14 6 0.000000531 -0.000001073 -0.000000643 15 6 0.000001863 -0.000000888 -0.000000862 16 6 0.000000460 -0.000001443 -0.000000746 17 6 0.000000251 -0.000002631 -0.000001120 18 6 0.000000453 -0.000001451 -0.000000796 19 6 0.000001226 0.000000680 0.000000120 20 6 0.000000577 -0.000000915 -0.000000495 21 6 0.000000224 -0.000001367 -0.000000699 22 6 0.000000358 -0.000000809 -0.000000438 23 6 0.000000939 0.000000276 -0.000000183 24 6 0.000001383 0.000000739 -0.000000152 25 6 0.000001140 0.000000158 -0.000000238 26 6 -0.000000096 0.000000331 0.000000237 27 6 0.000000558 0.000001419 0.000000393 28 6 0.000000518 0.000001827 0.000000524 29 6 0.000000062 0.000001104 0.000000513 30 6 -0.000000403 0.000000066 0.000000122 31 6 -0.000000533 -0.000000227 -0.000000049 32 1 -0.000002771 0.000002887 0.000001952 33 1 -0.000002558 0.000000733 0.000001058 34 1 0.000000471 0.000000513 0.000000090 35 1 0.000000084 -0.000001706 -0.000000748 36 1 0.000000044 -0.000003214 -0.000001343 37 1 -0.000000245 -0.000002194 -0.000000825 38 1 0.000000082 -0.000001202 -0.000000497 39 1 0.000001831 0.000001560 0.000000145 40 1 0.000001514 0.000000556 -0.000000173 41 1 0.000000834 0.000001968 0.000000584 42 1 0.000000094 0.000001441 0.000000573 43 1 -0.000000805 -0.000000487 0.000000034 44 1 -0.000001864 -0.000000838 0.000000072 45 1 -0.000001469 -0.000000585 0.000000202 46 1 0.000002220 -0.000000200 -0.000000681 47 1 0.000002239 -0.000001621 -0.000001265 48 1 0.000001904 -0.000000604 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003214 RMS 0.000001227 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 0.000000062 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= 2.73D-11 DEPred=-2.57D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-7.33455683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53980 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 0.00000 0.00000 1.91243 A22 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 0.00000 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2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 -0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 -0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.14126 D30 0.94912 -0.00000 0.00000 -0.00002 -0.00002 0.94910 D31 3.07602 -0.00000 0.00000 -0.00002 -0.00002 3.07600 D32 -1.09153 -0.00000 0.00000 -0.00002 -0.00002 -1.09155 D33 3.06957 -0.00000 0.00000 -0.00002 -0.00002 3.06955 D34 -1.08672 -0.00000 0.00000 -0.00002 -0.00002 -1.08674 D35 1.02891 -0.00000 0.00000 -0.00002 -0.00002 1.02889 D36 -1.10848 -0.00000 0.00000 -0.00002 -0.00002 -1.10850 D37 1.01842 -0.00000 0.00000 -0.00002 -0.00002 1.01840 D38 3.13405 -0.00000 0.00000 -0.00002 -0.00002 3.13403 D39 -1.01037 -0.00000 0.00000 -0.00000 -0.00000 -1.01038 D40 1.11268 -0.00000 0.00000 -0.00000 -0.00000 1.11268 D41 -3.10571 -0.00000 0.00000 -0.00000 -0.00000 -3.10571 D42 -3.12585 -0.00000 0.00000 -0.00000 -0.00000 -3.12585 D43 -1.00279 -0.00000 0.00000 -0.00001 -0.00001 -1.00280 D44 1.06200 -0.00000 0.00000 -0.00000 -0.00000 1.06199 D45 1.05290 0.00000 0.00000 -0.00000 -0.00000 1.05289 D46 -3.10723 0.00000 0.00000 -0.00000 -0.00000 -3.10724 D47 -1.04244 0.00000 0.00000 -0.00000 -0.00000 -1.04244 D48 -0.02056 -0.00000 0.00000 0.00000 0.00000 -0.02055 D49 -3.13069 0.00000 0.00000 0.00000 0.00000 -3.13069 D50 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 D51 -1.06175 0.00000 0.00000 0.00000 0.00000 -1.06174 D52 -2.12277 0.00000 0.00000 0.00000 0.00000 -2.12276 D53 1.05028 0.00000 0.00000 0.00000 0.00000 1.05028 D54 1.01289 -0.00000 0.00000 -0.00000 -0.00000 1.01288 D55 3.10671 -0.00000 0.00000 -0.00000 -0.00000 3.10670 D56 -1.08309 -0.00000 0.00000 -0.00000 -0.00000 -1.08309 D57 -1.11980 0.00000 0.00000 -0.00000 -0.00000 -1.11980 D58 0.97401 0.00000 0.00000 -0.00000 -0.00000 0.97401 D59 3.06741 0.00000 0.00000 -0.00000 -0.00000 3.06741 D60 3.09466 -0.00000 0.00000 -0.00000 -0.00000 3.09466 D61 -1.09471 -0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99868 -0.00000 0.00000 -0.00000 -0.00000 0.99868 D63 2.35089 0.00000 0.00000 0.00001 0.00001 2.35090 D64 -0.81311 0.00000 0.00000 0.00001 0.00001 -0.81310 D65 -1.79312 -0.00000 0.00000 0.00001 0.00001 -1.79311 D66 1.32607 -0.00000 0.00000 0.00001 0.00001 1.32608 D67 0.28788 0.00000 0.00000 0.00001 0.00001 0.28789 D68 -2.87612 0.00000 0.00000 0.00001 0.00001 -2.87611 D69 -0.01256 0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D71 3.10510 0.00000 0.00000 0.00000 0.00000 3.10511 D72 -0.02252 -0.00000 0.00000 -0.00000 -0.00000 -0.02252 D73 2.86189 -0.00000 0.00000 -0.00003 -0.00003 2.86186 D74 -0.28084 -0.00000 0.00000 -0.00002 -0.00002 -0.28086 D75 -0.29433 -0.00000 0.00000 -0.00003 -0.00003 -0.29436 D76 2.84613 -0.00000 0.00000 -0.00002 -0.00002 2.84610 D77 3.12918 0.00000 0.00000 0.00000 0.00000 3.12919 D78 -0.03065 0.00000 0.00000 0.00000 0.00000 -0.03065 D79 -0.01128 0.00000 0.00000 0.00000 0.00000 -0.01128 D80 3.11207 -0.00000 0.00000 -0.00000 -0.00000 3.11207 D81 -3.13261 -0.00000 0.00000 -0.00000 -0.00000 -3.13261 D82 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D83 0.00787 -0.00000 0.00000 -0.00000 -0.00000 0.00787 D84 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11661 D88 0.01579 0.00000 0.00000 0.00000 0.00000 0.01580 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 -0.00000 0.00000 -0.00000 -0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13783 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00420 -0.00000 0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.060476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962972 7.948300 6.665640 2 9 0 -2.010532 10.803494 2.889463 3 9 0 2.351583 9.527652 -0.056469 4 8 0 1.106999 8.410737 4.443506 5 7 0 1.133752 11.171685 5.057086 6 7 0 2.183322 10.902690 5.859271 7 7 0 2.699780 12.557972 4.411478 8 7 0 -0.483236 7.355958 6.490833 9 7 0 3.712863 4.223804 12.038452 10 6 0 3.095143 11.758119 5.437238 11 6 0 1.460198 12.154656 4.198919 12 6 0 -0.086830 10.393301 5.138226 13 6 0 -0.044903 9.172978 4.183260 14 6 0 -1.330336 8.308389 4.366550 15 6 0 -1.303938 7.079809 3.447383 16 6 0 -1.463458 7.861269 5.799178 17 6 0 -2.194620 7.256404 8.036304 18 6 0 -0.876043 7.013175 7.769879 19 6 0 2.938096 4.697230 11.319813 20 6 0 0.107406 6.424092 8.696795 21 6 0 -0.143038 6.371302 10.074286 22 6 0 0.779574 5.802849 10.938206 23 6 0 1.975711 5.284904 10.427230 24 6 0 2.242333 5.339658 9.054878 25 6 0 1.310068 5.907204 8.199045 26 6 0 0.061687 9.664241 2.744579 27 6 0 1.175933 9.352369 1.966552 28 6 0 1.266817 9.841264 0.672425 29 6 0 0.287969 10.639859 0.103563 30 6 0 -0.828561 10.957004 0.870742 31 6 0 -0.919295 10.467355 2.162870 32 1 0 4.075998 11.811282 5.887925 33 1 0 0.771450 12.538876 3.458868 34 1 0 0.972234 7.973965 5.304233 35 1 0 -2.195435 8.928852 4.119152 36 1 0 -2.751100 7.052120 8.938942 37 1 0 -1.057127 6.791690 10.479498 38 1 0 0.584327 5.765123 12.003820 39 1 0 3.171250 4.936923 8.667221 40 1 0 1.505671 5.947063 7.133781 41 1 0 1.965938 8.735299 2.374555 42 1 0 0.401514 11.001133 -0.911381 43 1 0 -1.627581 11.577905 0.483163 44 1 0 -0.935373 11.038213 4.904197 45 1 0 -0.170955 10.053454 6.171984 46 1 0 -0.416202 6.479065 3.655965 47 1 0 -2.191975 6.465901 3.611651 48 1 0 -1.283470 7.386423 2.399206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828953 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660085 4.226031 4.800652 0.000000 5 N 5.455347 3.836754 5.507667 2.828432 0.000000 6 N 5.988572 5.139845 6.075773 3.061485 1.348130 7 N 7.641799 5.251834 5.409864 4.442695 2.188846 8 N 2.555487 5.214212 7.457856 2.798742 4.385209 9 N 9.343754 12.639366 13.276709 9.055614 10.181568 10 C 7.261160 5.785360 5.975674 4.018107 2.082180 11 C 6.583508 3.947946 5.079768 3.768488 1.345083 12 C 4.072250 2.987612 5.803452 2.416283 1.449926 13 C 4.022086 2.862899 4.883056 1.405566 2.479441 14 C 2.842707 2.978255 5.882705 2.440696 3.840187 15 C 3.723419 3.830977 5.624210 2.928523 5.027616 16 C 1.734033 4.174017 7.184704 2.957535 4.272594 17 C 1.716917 6.253456 9.556124 5.014118 5.939969 18 C 2.539502 6.282678 8.831301 4.117086 5.356466 19 C 8.188612 11.525891 12.373227 8.026621 9.186728 20 C 3.984472 7.575614 9.554477 4.799626 6.069638 21 C 4.696575 8.646013 10.900361 6.117808 7.060182 22 C 6.071608 9.877925 11.714445 7.006384 7.971036 23 C 6.755281 10.156914 11.315923 6.806647 8.012586 24 C 6.293542 9.271068 10.028353 5.655551 7.157082 25 C 4.977577 7.949321 9.074464 4.518074 6.133332 26 C 5.240967 2.369173 3.620518 2.355908 2.961317 27 C 6.417427 3.620924 2.346378 2.650797 3.586515 28 C 7.575820 4.072120 1.344007 4.036458 4.583991 29 C 7.802177 3.615401 2.349706 4.947211 5.053274 30 C 6.869415 2.344325 3.607781 4.795260 4.628417 31 C 5.549522 1.353413 4.062899 3.679246 3.617675 32 H 8.066881 6.859465 6.597302 4.739726 3.123490 33 H 6.730727 3.327942 4.891000 4.257186 2.134192 34 H 4.164124 4.768044 5.749232 0.974568 3.211321 35 H 2.834642 2.249580 6.202397 3.358529 4.122318 36 H 2.452739 7.156636 10.634050 6.077804 6.865252 37 H 4.417635 8.637834 11.406637 6.613468 7.306631 38 H 6.770949 10.732660 12.756582 8.026881 8.819858 39 H 7.120632 9.728824 9.891886 5.845364 7.487104 40 H 4.918625 7.345941 8.076872 3.669633 5.634506 41 H 6.582320 4.511638 2.585811 2.263554 3.718129 42 H 8.834637 4.505934 2.589361 5.990215 6.015635 43 H 7.292484 2.556686 4.508712 5.761354 5.358241 44 H 4.094069 2.295694 6.139550 3.359635 2.079055 45 H 3.531391 3.836867 6.740422 2.705425 2.048341 46 H 4.207474 4.672270 5.544067 2.582967 5.136748 47 H 3.481206 4.401045 6.593431 3.918878 5.940888 48 H 4.619404 3.527797 4.881476 3.307979 5.218765 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482043 6.443311 0.000000 9 N 9.226554 11.342638 7.628480 0.000000 10 C 1.319579 1.359508 5.770085 10.036110 0.000000 11 C 2.201611 1.320761 5.661917 11.376783 2.088952 12 C 2.435769 3.602660 3.348453 10.005673 3.475211 13 C 3.281143 4.363892 2.969611 10.015946 4.256208 14 C 4.615670 5.856860 2.477354 10.048670 5.712432 15 C 5.708993 6.853430 3.164238 10.350436 6.722947 16 C 4.748985 6.427853 1.301753 8.885606 6.008102 17 C 6.099283 8.074723 2.308079 7.753206 7.416345 18 C 5.304570 7.403387 1.381215 6.859983 6.612566 19 C 8.300297 10.467719 6.487941 1.157946 9.191599 20 C 5.693752 7.918890 2.466474 5.385840 6.928428 21 C 6.611489 8.855727 3.731812 4.830908 7.810623 22 C 7.333108 9.587338 4.877085 3.508291 8.431355 23 C 7.243540 9.466312 5.082411 2.596087 8.249585 24 C 6.415817 8.595026 4.250708 3.508462 7.416956 25 C 5.584980 7.778797 2.869288 4.832008 6.711727 26 C 3.966912 4.255792 4.433907 11.371259 4.564712 27 C 4.309476 4.309949 5.216092 11.583668 4.638606 28 C 5.373078 4.838843 6.564549 12.912225 5.451656 29 C 6.065444 5.296614 7.223295 13.976310 6.130157 30 C 5.827505 5.248724 6.683728 13.808631 6.073725 31 C 4.845527 4.746011 5.348103 12.568451 5.338846 32 H 2.099663 2.152073 6.403126 9.773979 1.080750 33 H 3.229925 2.150880 6.134304 12.304536 3.150092 34 H 3.217488 4.979412 1.976954 8.180738 4.340997 35 H 5.108577 6.100746 3.321219 10.943527 6.142664 36 H 6.975656 8.973540 3.350934 7.706436 8.281721 37 H 6.981929 9.175251 4.069053 5.637126 8.205556 38 H 8.167428 10.404884 5.836392 3.487779 9.237976 39 H 6.667156 8.741511 4.893226 3.488135 7.547668 40 H 5.161572 7.248514 2.520738 5.647753 6.258838 41 H 4.109512 4.393223 4.984454 10.807231 4.448885 42 H 7.001875 6.003216 8.298365 14.986508 6.937841 43 H 6.624306 5.926065 7.431451 14.701287 6.846858 44 H 3.264474 3.970741 4.034953 10.905956 4.128857 45 H 2.522224 4.196799 2.734167 9.136975 3.756745 46 H 5.583954 6.872646 2.968150 9.612568 6.585658 47 H 6.624207 7.853810 3.464345 10.531149 7.700257 48 H 6.029497 6.830845 4.169259 11.308429 6.893013 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340056 1.550131 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827463 3.914018 2.551087 1.534592 0.000000 16 C 5.435234 2.956882 2.518744 1.506673 2.483358 17 C 7.216377 4.762537 4.810457 3.914174 4.677895 18 C 6.681661 4.355882 4.268416 3.669688 4.344135 19 C 10.416549 8.933499 8.936497 8.922322 9.254549 20 C 7.409473 5.334394 5.286924 4.936466 5.475233 21 C 8.398660 6.367443 6.524049 6.143309 6.765022 22 C 9.285833 7.447327 7.593868 7.342759 7.879345 23 C 9.287147 7.636973 7.628051 7.536793 7.918083 24 C 8.404538 6.804739 6.607454 6.599829 6.859166 25 C 7.419852 5.607585 5.350491 5.236931 5.548543 26 C 3.205168 2.506617 1.523976 2.531176 3.006352 27 C 3.594034 3.568981 2.537009 3.623709 3.675207 28 C 4.222006 4.698987 3.806990 4.768801 4.683461 29 C 4.521136 5.054611 4.348157 5.121300 5.137047 30 C 4.213022 4.367992 3.843130 4.414478 4.679499 31 C 3.557312 3.090506 2.553811 3.112282 3.643267 32 H 3.132580 4.461150 5.181540 6.619161 7.568804 33 H 1.081515 2.856638 3.538424 4.810240 5.840272 34 H 4.351781 2.646197 1.931005 2.508568 3.070564 35 H 4.876046 2.762126 2.165293 1.092967 2.159861 36 H 8.138717 5.719026 5.868394 4.950106 5.679107 37 H 8.633887 6.514773 6.807183 6.304217 7.042341 38 H 10.124711 8.307037 8.553980 8.274179 8.860393 39 H 8.659624 7.269178 6.956559 7.080030 7.201804 40 H 6.866563 5.127117 4.638575 4.612631 4.771430 41 H 3.908463 3.821087 2.739792 3.875012 3.818860 42 H 5.344773 6.099646 5.431096 6.173065 6.106077 43 H 4.865579 5.044483 4.688205 5.085153 5.396685 44 H 2.735438 1.091195 2.189015 2.810160 4.234041 45 H 3.311902 1.091435 2.178566 2.765684 4.189232 46 H 6.002334 4.198432 2.770031 2.164948 1.092005 47 H 6.785660 4.710259 3.502132 2.169575 1.092006 48 H 5.788154 4.239752 2.812238 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608749 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024197 2.501918 3.721188 1.401068 22 C 5.973097 4.402237 3.774156 2.455042 2.421090 23 C 6.315410 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454940 2.421185 25 C 4.155741 3.758945 2.487256 3.722056 1.400473 26 C 3.861004 6.236262 5.758570 10.318893 6.777132 27 C 4.886593 7.252282 6.584910 10.595235 7.417056 28 C 6.136643 8.537550 7.934972 11.942408 8.798397 29 C 6.574808 8.974375 8.560383 12.966968 9.573344 30 C 5.854585 8.179600 7.946958 12.749728 9.092328 31 C 4.506722 6.814242 6.585726 11.490144 7.752049 32 H 6.804120 8.042580 7.147467 9.022746 7.256809 33 H 5.687871 7.593090 7.199474 11.312834 8.078825 34 H 2.488025 4.243592 3.227795 7.126626 3.828774 35 H 2.120852 4.259245 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601590 2.936683 37 H 4.818142 2.734784 2.724680 4.588540 2.160855 38 H 6.861839 5.068298 4.649363 2.673666 3.405600 39 H 6.185304 5.879678 4.636446 2.673585 3.405832 40 H 3.776384 4.027540 2.685848 4.597476 2.150748 41 H 4.924707 7.180027 6.336568 9.862491 6.983304 42 H 7.639927 10.041115 9.638477 13.991981 10.646729 43 H 6.488477 8.720484 8.631210 13.624319 9.850670 44 H 3.342579 5.069308 4.941314 9.816922 6.063109 45 H 2.572007 3.923569 3.506239 8.053289 4.429945 46 H 2.756919 4.791075 4.173849 8.553409 5.068249 47 H 2.695008 4.494715 4.395685 9.426642 5.581003 48 H 3.437686 5.711740 5.399022 10.228910 6.520754 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038033 9.086321 9.047939 7.954691 6.739806 27 C 8.738524 9.656436 9.421623 8.214829 7.122578 28 C 10.120441 11.042303 10.789771 9.564601 8.492862 29 C 10.854569 11.875514 11.751686 10.584787 9.432897 30 C 10.305525 11.423890 11.461376 10.390624 9.153046 31 C 8.942636 10.082178 10.175388 9.153630 7.886727 32 H 8.057249 8.513108 8.222536 7.434637 6.917353 33 H 9.090601 10.065516 10.130569 9.236209 8.169361 34 H 5.154200 6.040904 5.872233 4.756056 3.572894 35 H 6.798310 8.069825 8.394562 7.545693 6.169638 36 H 2.924809 4.245397 5.261254 5.280184 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325991 9.129230 8.760759 7.498899 6.507916 42 H 11.933850 12.945185 12.795213 11.608929 10.477283 43 H 11.013729 12.184153 12.307317 11.285666 10.016061 44 H 7.009827 8.170639 8.489928 7.733013 6.498099 45 H 5.365350 6.456626 6.741985 6.029503 4.847040 46 H 6.425036 7.410680 7.279924 6.124893 4.893528 47 H 6.780321 7.933987 8.075672 7.110572 5.798331 48 H 7.825466 8.926274 8.915594 7.805031 6.523240 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532188 5.462032 6.242908 7.012863 7.068000 33 H 3.045898 3.541813 3.909829 3.885626 3.429396 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743145 4.022335 4.969870 5.021931 4.066192 36 H 7.287323 8.326280 9.605117 10.008582 9.167340 37 H 8.326600 9.165908 10.529923 11.147991 10.475222 38 H 10.060309 10.675443 12.061560 12.863398 12.365166 39 H 8.191130 8.269003 9.570589 10.685178 10.631320 40 H 5.930227 6.197184 7.547911 8.539853 8.353072 41 H 2.150820 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746975 3.991170 4.918355 4.970043 4.035686 45 H 3.457270 4.471162 5.688353 6.113936 5.417751 46 H 3.347290 3.693898 4.799838 5.516124 5.289561 47 H 4.007516 4.730841 5.656445 5.989886 5.435208 48 H 2.667806 3.178176 3.938526 4.280683 3.910524 31 32 33 34 35 31 C 0.000000 32 H 6.374569 0.000000 33 H 2.971436 4.165303 0.000000 34 H 4.434302 4.969813 4.927889 0.000000 35 H 2.796885 7.125155 4.719180 3.514306 0.000000 36 H 7.806055 8.863836 8.517280 5.284328 5.202044 37 H 9.093724 8.522196 9.255435 5.683260 6.805674 38 H 11.009822 9.281809 10.905730 7.064979 8.938918 39 H 9.467039 7.469930 9.522377 5.036764 8.088370 40 H 7.143071 6.522867 7.582616 2.782110 5.628254 41 H 3.371854 5.124236 4.131554 3.185921 4.516426 42 H 3.388285 7.771020 4.647643 6.937098 6.028661 43 H 2.134573 7.861090 3.941273 6.556686 4.534353 44 H 2.800180 5.165191 2.693364 3.631612 2.579429 45 H 4.099308 4.605134 3.798217 2.526687 3.094732 46 H 4.288228 7.320795 6.178242 2.622836 3.062951 47 H 4.441882 8.546462 6.759161 3.892469 2.514696 48 H 3.111370 7.776532 5.647421 3.724593 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304491 0.000000 38 H 4.709025 2.464096 0.000000 39 H 6.294610 4.960210 4.302440 0.000000 40 H 4.753931 4.298273 4.959765 2.479108 0.000000 41 H 8.256798 8.866039 10.171212 7.448361 5.535010 42 H 11.070796 12.231074 13.937419 11.670291 9.564906 43 H 9.656356 11.097747 13.092231 11.580597 9.260365 44 H 5.955247 7.009405 8.973273 8.261383 6.070383 45 H 4.829203 5.475315 7.278087 6.601169 4.538565 46 H 5.804307 6.860694 8.437859 6.353007 4.008968 47 H 5.388534 6.968597 8.867212 7.527333 5.132951 48 H 6.710725 8.105310 9.917958 8.070477 5.680428 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485544 5.967377 4.507322 0.000000 45 H 4.552397 7.169371 6.066992 1.778024 0.000000 46 H 3.522385 6.479075 6.126360 4.755360 4.377986 47 H 4.895796 6.910306 6.019847 4.914851 4.848749 48 H 3.518342 5.183174 4.621489 4.442040 4.752326 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358660 0.0722458 0.0650782 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8875895547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000038 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2730. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2730. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3050 1513. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000315 -0.000002846 -0.000001189 2 9 -0.000000973 -0.000001393 -0.000000409 3 9 0.000001143 0.000002809 0.000000772 4 8 0.000000544 0.000000767 0.000000213 5 7 -0.000001761 0.000001041 0.000000966 6 7 -0.000002161 0.000000912 0.000000562 7 7 -0.000002755 0.000002727 0.000002018 8 7 0.000000517 -0.000000808 -0.000000802 9 7 0.000001320 0.000001062 0.000000272 10 6 -0.000002617 0.000002308 0.000001583 11 6 -0.000002688 0.000000495 0.000001090 12 6 -0.000001512 -0.000000214 0.000000468 13 6 -0.000000278 0.000000250 -0.000000053 14 6 0.000000519 -0.000001207 -0.000000546 15 6 0.000001705 -0.000000821 -0.000000800 16 6 0.000000226 -0.000001591 -0.000000837 17 6 -0.000000038 -0.000002438 -0.000001027 18 6 0.000000418 -0.000001547 -0.000000549 19 6 0.000000798 0.000001192 -0.000000372 20 6 0.000000734 -0.000000815 -0.000000618 21 6 0.000000192 -0.000001442 -0.000000411 22 6 0.000000556 -0.000000954 -0.000000484 23 6 0.000001101 0.000000087 -0.000000104 24 6 0.000001374 0.000000731 0.000000250 25 6 0.000001366 0.000000232 -0.000000284 26 6 0.000000079 0.000000479 -0.000000000 27 6 0.000000340 0.000001475 0.000000552 28 6 0.000000453 0.000001721 0.000000786 29 6 0.000000028 0.000001180 0.000000311 30 6 -0.000000505 0.000000074 0.000000202 31 6 -0.000000399 -0.000000408 0.000000164 32 1 -0.000002750 0.000002914 0.000001930 33 1 -0.000002526 0.000000850 0.000000989 34 1 0.000000546 0.000000602 0.000000119 35 1 0.000000194 -0.000001794 -0.000000700 36 1 0.000000031 -0.000003267 -0.000001298 37 1 -0.000000284 -0.000002254 -0.000000845 38 1 0.000000026 -0.000001285 -0.000000593 39 1 0.000001778 0.000001602 0.000000126 40 1 0.000001521 0.000000600 -0.000000208 41 1 0.000000836 0.000002000 0.000000588 42 1 0.000000109 0.000001453 0.000000535 43 1 -0.000000852 -0.000000475 0.000000013 44 1 -0.000001730 -0.000001014 0.000000310 45 1 -0.000001381 -0.000000478 0.000000093 46 1 0.000002232 -0.000000234 -0.000000723 47 1 0.000002279 -0.000001606 -0.000001300 48 1 0.000001928 -0.000000673 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000142 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= -2.14D-11 DEPred=-2.06D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.85076804D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28993 0.71007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53980 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 -0.00000 0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 -0.00000 0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 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1.89979 -0.00000 -0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 -0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 -0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 -0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 -0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 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0.00000 -0.00000 -0.88044 D7 -2.97872 0.00000 -0.00000 0.00000 -0.00000 -2.97872 D8 0.00615 0.00000 0.00000 -0.00000 0.00000 0.00615 D9 3.08485 0.00000 0.00001 -0.00000 0.00001 3.08486 D10 -0.00736 -0.00000 -0.00000 0.00000 -0.00000 -0.00736 D11 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D12 -3.07935 -0.00000 -0.00001 0.00000 -0.00001 -3.07935 D13 0.07108 -0.00000 -0.00001 0.00000 -0.00001 0.07107 D14 -1.57114 0.00000 0.00001 -0.00000 0.00001 -1.57114 D15 2.57387 0.00000 0.00001 -0.00000 0.00001 2.57387 D16 0.52130 0.00000 0.00001 -0.00000 0.00001 0.52130 D17 1.49397 0.00000 0.00001 -0.00000 0.00001 1.49399 D18 -0.64420 0.00000 0.00001 -0.00000 0.00001 -0.64419 D19 -2.69677 0.00000 0.00001 -0.00000 0.00001 -2.69676 D20 -0.00317 -0.00000 -0.00000 0.00000 -0.00000 -0.00317 D21 3.13163 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D22 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 -0.00000 0.00000 -0.00000 -3.13572 D24 0.00497 0.00000 0.00000 -0.00000 0.00000 0.00498 D25 3.13729 -0.00000 0.00000 0.00000 0.00000 3.13729 D26 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D27 -3.12763 0.00000 0.00000 -0.00000 0.00000 -3.12763 D28 0.01259 -0.00000 -0.00000 -0.00000 -0.00000 0.01259 D29 3.14126 -0.00000 -0.00000 0.00000 -0.00000 3.14125 D30 0.94910 0.00000 0.00001 -0.00000 0.00001 0.94911 D31 3.07600 0.00000 0.00001 -0.00000 0.00001 3.07601 D32 -1.09155 0.00000 0.00002 -0.00000 0.00001 -1.09154 D33 3.06955 0.00000 0.00001 -0.00000 0.00001 3.06956 D34 -1.08674 0.00000 0.00001 -0.00000 0.00001 -1.08673 D35 1.02889 0.00000 0.00001 -0.00000 0.00001 1.02891 D36 -1.10850 0.00000 0.00001 -0.00000 0.00001 -1.10849 D37 1.01840 0.00000 0.00001 -0.00000 0.00001 1.01841 D38 3.13403 0.00000 0.00001 -0.00000 0.00001 3.13404 D39 -1.01038 0.00000 0.00000 0.00000 0.00000 -1.01037 D40 1.11268 0.00000 0.00000 0.00000 0.00000 1.11268 D41 -3.10571 0.00000 0.00000 0.00000 0.00000 -3.10571 D42 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D43 -1.00280 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-0.01128 D80 3.11207 0.00000 0.00000 0.00000 0.00000 3.11207 D81 -3.13261 0.00000 0.00000 -0.00000 0.00000 -3.13261 D82 0.00107 0.00000 0.00000 -0.00000 0.00000 0.00108 D83 0.00787 0.00000 0.00000 -0.00000 0.00000 0.00787 D84 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D85 0.00694 0.00000 -0.00000 0.00000 -0.00000 0.00694 D86 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D87 -3.11661 -0.00000 -0.00000 -0.00000 -0.00000 -3.11661 D88 0.01580 -0.00000 -0.00000 -0.00000 -0.00000 0.01579 D89 3.13864 0.00000 0.00000 -0.00000 0.00000 3.13864 D90 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D91 0.00620 0.00000 0.00000 -0.00000 0.00000 0.00620 D92 -3.13156 -0.00000 -0.00000 -0.00000 -0.00000 -3.13156 D93 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D94 0.00314 -0.00000 -0.00000 0.00000 -0.00000 0.00314 D95 -0.00425 -0.00000 -0.00000 0.00000 -0.00000 -0.00425 D96 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 0.00000 0.00000 -0.00000 0.00000 -3.13383 D99 3.13784 -0.00000 -0.00000 0.00000 -0.00000 3.13784 D100 0.00420 0.00000 0.00000 -0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 -0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D104 3.13770 0.00000 -0.00000 0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 -0.00000 0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 0.00000 -3.13627 D113 -3.14062 -0.00000 0.00000 -0.00000 0.00000 -3.14061 D114 0.00041 0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 3.13039 0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.722443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962963 7.948323 6.665651 2 9 0 -2.010530 10.803488 2.889462 3 9 0 2.351588 9.527649 -0.056467 4 8 0 1.107006 8.410738 4.443508 5 7 0 1.133752 11.171697 5.057071 6 7 0 2.183336 10.902708 5.859239 7 7 0 2.699755 12.558009 4.411453 8 7 0 -0.483233 7.355959 6.490839 9 7 0 3.712841 4.223758 12.038452 10 6 0 3.095141 11.758152 5.437201 11 6 0 1.460175 12.154678 4.198907 12 6 0 -0.086822 10.393303 5.138226 13 6 0 -0.044897 9.172979 4.183262 14 6 0 -1.330329 8.308389 4.366555 15 6 0 -1.303931 7.079806 3.447393 16 6 0 -1.463453 7.861276 5.799185 17 6 0 -2.194614 7.256425 8.036315 18 6 0 -0.876040 7.013183 7.769887 19 6 0 2.938080 4.697196 11.319814 20 6 0 0.107405 6.424091 8.696801 21 6 0 -0.143046 6.371284 10.074291 22 6 0 0.779562 5.802820 10.938208 23 6 0 1.975702 5.284882 10.427233 24 6 0 2.242331 5.339654 9.054884 25 6 0 1.310071 5.907210 8.199052 26 6 0 0.061692 9.664239 2.744580 27 6 0 1.175939 9.352367 1.966554 28 6 0 1.266822 9.841260 0.672426 29 6 0 0.287971 10.639852 0.103562 30 6 0 -0.828560 10.956996 0.870740 31 6 0 -0.919292 10.467349 2.162869 32 1 0 4.076001 11.811324 5.887876 33 1 0 0.771413 12.538895 3.458867 34 1 0 0.972242 7.973968 5.304236 35 1 0 -2.195428 8.928851 4.119154 36 1 0 -2.751094 7.052149 8.938954 37 1 0 -1.057138 6.791664 10.479502 38 1 0 0.584307 5.765080 12.003821 39 1 0 3.171250 4.936923 8.667226 40 1 0 1.505680 5.947081 7.133789 41 1 0 1.965945 8.735300 2.374558 42 1 0 0.401515 11.001124 -0.911383 43 1 0 -1.627581 11.577894 0.483160 44 1 0 -0.935373 11.038207 4.904207 45 1 0 -0.170932 10.053456 6.171986 46 1 0 -0.416196 6.479061 3.655979 47 1 0 -2.191970 6.465900 3.611661 48 1 0 -1.283461 7.386415 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828943 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660084 4.226031 4.800651 0.000000 5 N 5.455341 3.836746 5.507657 2.828439 0.000000 6 N 5.988579 5.139838 6.075745 3.061486 1.348130 7 N 7.641791 5.251817 5.409863 4.442717 2.188846 8 N 2.555487 5.214213 7.457860 2.798747 4.385224 9 N 9.343754 12.639377 13.276722 9.055626 10.181613 10 C 7.261164 5.785347 5.975652 4.018120 2.082180 11 C 6.583494 3.947930 5.079774 3.768507 1.345083 12 C 4.072239 2.987615 5.803451 2.416283 1.449926 13 C 4.022082 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723425 3.830976 5.624215 2.928522 5.027617 16 C 1.734033 4.174014 7.184706 2.957537 4.272599 17 C 1.716917 6.253451 9.556126 5.014120 5.939973 18 C 2.539502 6.282677 8.831305 4.117090 5.356480 19 C 8.188612 11.525900 12.373238 8.026631 9.186768 20 C 3.984472 7.575616 9.554482 4.799632 6.069661 21 C 4.696575 8.646022 10.900372 6.117820 7.060218 22 C 6.071608 9.877936 11.714458 7.006396 7.971077 23 C 6.755281 10.156921 11.315933 6.806657 8.012622 24 C 6.293542 9.271070 10.028358 5.655555 7.157107 25 C 4.977578 7.949320 9.074467 4.518075 6.133349 26 C 5.240963 2.369173 3.620518 2.355908 2.961310 27 C 6.417426 3.620924 2.346378 2.650796 3.586507 28 C 7.575818 4.072120 1.344007 4.036458 4.583981 29 C 7.802173 3.615401 2.349706 4.947211 5.053262 30 C 6.869409 2.344325 3.607781 4.795260 4.628405 31 C 5.549516 1.353413 4.062899 3.679246 3.617665 32 H 8.066890 6.859452 6.597271 4.739738 3.123490 33 H 6.730704 3.327922 4.891026 4.257208 2.134192 34 H 4.164125 4.768044 5.749231 0.974567 3.211331 35 H 2.834641 2.249577 6.202397 3.358529 4.122316 36 H 2.452738 7.156629 10.634052 6.077806 6.865255 37 H 4.417634 8.637847 11.406651 6.613482 7.306672 38 H 6.770948 10.732674 12.756597 8.026896 8.819906 39 H 7.120632 9.728823 9.891888 5.845365 7.487124 40 H 4.918627 7.345934 8.076870 3.669627 5.634510 41 H 6.582320 4.511638 2.585811 2.263553 3.718124 42 H 8.834633 4.505934 2.589361 5.990215 6.015622 43 H 7.292477 2.556686 4.508712 5.761354 5.358229 44 H 4.094043 2.295703 6.139559 3.359635 2.079055 45 H 3.531391 3.836878 6.740416 2.705418 2.048341 46 H 4.207478 4.672271 5.544076 2.582968 5.136753 47 H 3.481215 4.401041 6.593435 3.918878 5.940889 48 H 4.619409 3.527798 4.881479 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482069 6.443336 0.000000 9 N 9.226616 11.342716 7.628481 0.000000 10 C 1.319579 1.359508 5.770114 10.036192 0.000000 11 C 2.201611 1.320761 5.661934 11.376839 2.088952 12 C 2.435769 3.602661 3.348457 10.005690 3.475211 13 C 3.281141 4.363899 2.969615 10.015957 4.256210 14 C 4.615674 5.856864 2.477354 10.048671 5.712437 15 C 5.708994 6.853439 3.164233 10.350426 6.722953 16 C 4.748999 6.427861 1.301753 8.885607 6.008116 17 C 6.099303 8.074730 2.308079 7.753206 7.416364 18 C 5.304599 7.403410 1.381215 6.859983 6.612597 19 C 8.300356 10.467790 6.487942 1.157946 9.191676 20 C 5.693791 7.918928 2.466475 5.385839 6.928475 21 C 6.611545 8.855779 3.731814 4.830907 7.810686 22 C 7.333170 9.587401 4.877087 3.508291 8.431427 23 C 7.243594 9.466374 5.082412 2.596086 8.249654 24 C 6.415856 8.595076 4.250707 3.508462 7.417010 25 C 5.585009 7.778834 2.869286 4.832008 6.711768 26 C 3.966898 4.255790 4.433910 11.371270 4.564701 27 C 4.309455 4.309952 5.216096 11.583680 4.638592 28 C 5.373053 4.838837 6.564552 12.912238 5.451634 29 C 6.065420 5.296598 7.223297 13.976323 6.130131 30 C 5.827485 5.248704 6.683730 13.808643 6.073702 31 C 4.845512 4.745997 5.348105 12.568462 5.338829 32 H 2.099663 2.152073 6.403160 9.774079 1.080750 33 H 3.229925 2.150880 6.134315 12.304584 3.150092 34 H 3.217498 4.979437 1.976960 8.180747 4.341017 35 H 5.108580 6.100741 3.321219 10.943529 6.142664 36 H 6.975676 8.973545 3.350934 7.706435 8.281739 37 H 6.981991 9.175304 4.069057 5.637125 8.205622 38 H 8.167497 10.404954 5.836395 3.487778 9.238057 39 H 6.667186 8.741560 4.893224 3.488135 7.547717 40 H 5.161583 7.248538 2.520733 5.647753 6.258862 41 H 4.109491 4.393236 4.984459 10.807244 4.448877 42 H 7.001849 6.003198 8.298368 14.986521 6.937812 43 H 6.624287 5.926039 7.431452 14.701299 6.846833 44 H 3.264475 3.970738 4.034946 10.905965 4.128856 45 H 2.522225 4.196797 2.734171 9.136985 3.756745 46 H 5.583957 6.872664 2.968144 9.612554 6.585670 47 H 6.624211 7.853816 3.464340 10.531135 7.700265 48 H 6.029491 6.830848 4.169255 11.308418 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550131 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827468 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956880 2.518744 1.506673 2.483358 17 C 7.216375 4.762532 4.810456 3.914174 4.677897 18 C 6.681674 4.355883 4.268418 3.669688 4.344132 19 C 10.416600 8.933515 8.936507 8.922323 9.254539 20 C 7.409498 5.334399 5.286928 4.936466 5.475228 21 C 8.398697 6.367459 6.524059 6.143311 6.765016 22 C 9.285878 7.447345 7.593879 7.342762 7.879337 23 C 9.287191 7.636986 7.628059 7.536794 7.918075 24 C 8.404572 6.804743 6.607457 6.599828 6.859159 25 C 7.419876 5.607584 5.350491 5.236928 5.548536 26 C 3.205168 2.506618 1.523976 2.531176 3.006355 27 C 3.594041 3.568980 2.537009 3.623710 3.675211 28 C 4.222008 4.698987 3.806990 4.768802 4.683465 29 C 4.521129 5.054612 4.348157 5.121301 5.137051 30 C 4.213009 4.367993 3.843130 4.414478 4.679501 31 C 3.557301 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181541 6.619167 7.568810 33 H 1.081515 2.856638 3.538432 4.810239 5.840277 34 H 4.351800 2.646196 1.931005 2.508569 3.070563 35 H 4.876039 2.762127 2.165293 1.092967 2.159861 36 H 8.138712 5.719019 5.868392 4.950106 5.679110 37 H 8.633925 6.514794 6.807197 6.304222 7.042336 38 H 10.124762 8.307061 8.553994 8.274183 8.860385 39 H 8.659656 7.269179 6.956559 7.080027 7.201795 40 H 6.866576 5.127107 4.638568 4.612626 4.771425 41 H 3.908477 3.821085 2.739792 3.875013 3.818864 42 H 5.344765 6.099647 5.431097 6.173065 6.106080 43 H 4.865561 5.044485 4.688204 5.085152 5.396687 44 H 2.735435 1.091195 2.189015 2.810154 4.234039 45 H 3.311901 1.091434 2.178565 2.765690 4.189235 46 H 6.002347 4.198432 2.770034 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788156 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789753 24 C 5.539944 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861004 6.236261 5.758572 10.318903 6.777137 27 C 4.886595 7.252283 6.584913 10.595246 7.417061 28 C 6.136644 8.537551 7.934975 11.942419 8.798402 29 C 6.574808 8.974374 8.560385 12.966979 9.573349 30 C 5.854584 8.179597 7.946959 12.749738 9.092332 31 C 4.506720 6.814239 6.585726 11.490154 7.752052 32 H 6.804138 8.042606 7.147505 9.022840 7.256865 33 H 5.687868 7.593079 7.199478 11.312877 8.078842 34 H 2.488028 4.243595 3.227800 7.126635 3.828780 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734779 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673666 3.405601 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776382 4.027544 2.685849 4.597475 2.150748 41 H 4.924709 7.180029 6.336572 9.862502 6.983310 42 H 7.639927 10.041114 9.638479 13.991992 10.646733 43 H 6.488475 8.720480 8.631210 13.624328 9.850673 44 H 3.342566 5.069287 4.941302 9.816928 6.063104 45 H 2.572012 3.923569 3.506241 8.053298 4.429949 46 H 2.756918 4.791076 4.173845 8.553395 5.068241 47 H 2.695009 4.494719 4.395683 9.426629 5.580997 48 H 3.437686 5.711742 5.399020 10.228900 6.520749 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038043 9.086333 9.047948 7.954694 6.739807 27 C 8.738535 9.656448 9.421632 8.214833 7.122580 28 C 10.120451 11.042315 10.789780 9.564605 8.492863 29 C 10.854579 11.875526 11.751695 10.584790 9.432898 30 C 10.305535 11.423901 11.461384 10.390627 9.153046 31 C 8.942646 10.082188 10.175396 9.153633 7.886726 32 H 8.057324 8.513195 8.222619 7.434702 6.917403 33 H 9.090627 10.065551 10.130604 9.236237 8.169380 34 H 5.154211 6.040915 5.872241 4.756059 3.572895 35 H 6.798314 8.069829 8.394563 7.545692 6.169636 36 H 2.924804 4.245394 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326002 9.129242 8.760769 7.498904 6.507919 42 H 11.933860 12.945196 12.795222 11.608933 10.477284 43 H 11.013738 12.184164 12.307324 11.285668 10.016060 44 H 7.009831 8.170646 8.489931 7.733010 6.498090 45 H 5.365366 6.456642 6.741993 6.029500 4.847033 46 H 6.425026 7.410668 7.279912 6.124883 4.893519 47 H 6.780312 7.933976 8.075661 7.110564 5.798326 48 H 7.825460 8.926267 8.915585 7.805022 6.523233 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532175 5.462014 6.242880 7.012832 7.067973 33 H 3.045908 3.541835 3.909849 3.885634 3.429391 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287321 8.326281 9.605117 10.008581 9.167336 37 H 8.326613 9.165922 10.529937 11.148005 10.475235 38 H 10.060324 10.675458 12.061575 12.863413 12.365181 39 H 8.191130 8.269005 9.570591 10.685179 10.631320 40 H 5.930222 6.197179 7.547907 8.539849 8.353066 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970055 4.035698 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347295 3.693906 4.799846 5.516131 5.289566 47 H 4.007517 4.730844 5.656447 5.989887 5.435208 48 H 2.667807 3.178177 3.938528 4.280686 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374551 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969834 4.927908 0.000000 35 H 2.796883 7.125157 4.719168 3.514307 0.000000 36 H 7.806050 8.863862 8.517264 5.284331 5.202042 37 H 9.093737 8.522273 9.255462 5.683274 6.805682 38 H 11.009836 9.281906 10.905770 7.064993 8.938924 39 H 9.467039 7.469990 9.522406 5.036764 8.088368 40 H 7.143064 6.522898 7.582626 2.782103 5.628249 41 H 3.371854 5.124223 4.131581 3.185920 4.516426 42 H 3.388285 7.770984 4.647650 6.937098 6.028660 43 H 2.134573 7.861061 3.941259 6.556686 4.534350 44 H 2.800191 5.165190 2.693361 3.631608 2.579424 45 H 4.099313 4.605134 3.798215 2.526679 3.094744 46 H 4.288232 7.320808 6.178257 2.622835 3.062951 47 H 4.441881 8.546471 6.759161 3.892469 2.514695 48 H 3.111372 7.776529 5.647426 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304480 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753937 4.298274 4.959765 2.479107 0.000000 41 H 8.256800 8.866052 10.171227 7.448363 5.535007 42 H 11.070795 12.231087 13.937435 11.670293 9.564901 43 H 9.656350 11.097759 13.092245 11.580597 9.260359 44 H 5.955224 7.009413 8.973284 8.261377 6.070367 45 H 4.829202 5.475340 7.278108 6.601161 4.538547 46 H 5.804309 6.860685 8.437846 6.352997 4.008962 47 H 5.388539 6.968587 8.867199 7.527326 5.132950 48 H 6.710728 8.105307 9.917951 8.070467 5.680421 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485549 5.967389 4.507334 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522393 6.479082 6.126364 4.755358 4.377984 47 H 4.895800 6.910308 6.019845 4.914845 4.848754 48 H 3.518343 5.183177 4.621491 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868180874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000028 0.000003 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2432 2177. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2866 2410. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000060 -0.000002908 -0.000001215 2 9 -0.000000975 -0.000001323 -0.000000285 3 9 0.000001012 0.000002816 0.000000866 4 8 0.000000428 0.000000836 0.000000222 5 7 -0.000002017 0.000000634 0.000000954 6 7 -0.000002118 0.000001430 0.000000999 7 7 -0.000002688 0.000002175 0.000001727 8 7 0.000000568 -0.000000841 -0.000000523 9 7 0.000001304 0.000001270 0.000000178 10 6 -0.000002583 0.000002257 0.000001568 11 6 -0.000002564 0.000001051 0.000001193 12 6 -0.000001355 -0.000000210 0.000000290 13 6 -0.000000113 0.000000014 -0.000000005 14 6 0.000000531 -0.000001093 -0.000000581 15 6 0.000001803 -0.000000869 -0.000000846 16 6 0.000000441 -0.000001549 -0.000000706 17 6 0.000000162 -0.000002600 -0.000001097 18 6 0.000000474 -0.000001463 -0.000000759 19 6 0.000001098 0.000000829 -0.000000030 20 6 0.000000625 -0.000000886 -0.000000534 21 6 0.000000222 -0.000001393 -0.000000612 22 6 0.000000419 -0.000000841 -0.000000452 23 6 0.000000987 0.000000214 -0.000000142 24 6 0.000001361 0.000000737 -0.000000053 25 6 0.000001210 0.000000176 -0.000000251 26 6 -0.000000012 0.000000377 0.000000139 27 6 0.000000445 0.000001435 0.000000483 28 6 0.000000514 0.000001780 0.000000604 29 6 0.000000059 0.000001140 0.000000429 30 6 -0.000000461 0.000000075 0.000000161 31 6 -0.000000467 -0.000000302 0.000000052 32 1 -0.000002781 0.000002904 0.000001930 33 1 -0.000002597 0.000000815 0.000000960 34 1 0.000000492 0.000000546 0.000000091 35 1 0.000000119 -0.000001734 -0.000000738 36 1 0.000000033 -0.000003236 -0.000001325 37 1 -0.000000257 -0.000002201 -0.000000832 38 1 0.000000071 -0.000001218 -0.000000530 39 1 0.000001811 0.000001567 0.000000141 40 1 0.000001508 0.000000563 -0.000000182 41 1 0.000000837 0.000001978 0.000000576 42 1 0.000000102 0.000001448 0.000000557 43 1 -0.000000820 -0.000000478 0.000000023 44 1 -0.000001817 -0.000000913 0.000000146 45 1 -0.000001454 -0.000000554 0.000000152 46 1 0.000002225 -0.000000208 -0.000000693 47 1 0.000002249 -0.000001621 -0.000001275 48 1 0.000001911 -0.000000630 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003236 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000020 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= 3.18D-11 DEPred=-5.72D-11 R=-5.56D-01 Trust test=-5.56D-01 RLast= 6.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.13121323D-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= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 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2.09123 A59 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 -0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.419984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962967 7.948308 6.665644 2 9 0 -2.010529 10.803491 2.889465 3 9 0 2.351587 9.527653 -0.056468 4 8 0 1.107004 8.410734 4.443506 5 7 0 1.133754 11.171692 5.057073 6 7 0 2.183339 10.902700 5.859239 7 7 0 2.699758 12.558003 4.411457 8 7 0 -0.483233 7.355959 6.490838 9 7 0 3.712846 4.223775 12.038457 10 6 0 3.095145 11.758144 5.437203 11 6 0 1.460178 12.154674 4.198911 12 6 0 -0.086821 10.393299 5.138228 13 6 0 -0.044897 9.172977 4.183262 14 6 0 -1.330331 8.308388 4.366553 15 6 0 -1.303935 7.079807 3.447389 16 6 0 -1.463454 7.861271 5.799183 17 6 0 -2.194618 7.256411 8.036310 18 6 0 -0.876042 7.013178 7.769884 19 6 0 2.938083 4.697209 11.319817 20 6 0 0.107405 6.424091 8.696800 21 6 0 -0.143043 6.371293 10.074291 22 6 0 0.779566 5.802833 10.938210 23 6 0 1.975703 5.284890 10.427235 24 6 0 2.242330 5.339652 9.054884 25 6 0 1.310069 5.907204 8.199051 26 6 0 0.061691 9.664240 2.744581 27 6 0 1.175938 9.352368 1.966553 28 6 0 1.266821 9.841264 0.672427 29 6 0 0.287971 10.639858 0.103564 30 6 0 -0.828559 10.957002 0.870743 31 6 0 -0.919292 10.467352 2.162871 32 1 0 4.076005 11.811313 5.887876 33 1 0 0.771415 12.538894 3.458873 34 1 0 0.972241 7.973965 5.304234 35 1 0 -2.195429 8.928852 4.119154 36 1 0 -2.751098 7.052129 8.938947 37 1 0 -1.057134 6.791678 10.479501 38 1 0 0.584314 5.765101 12.003823 39 1 0 3.171247 4.936917 8.667228 40 1 0 1.505675 5.947068 7.133788 41 1 0 1.965943 8.735300 2.374556 42 1 0 0.401516 11.001132 -0.911380 43 1 0 -1.627580 11.577902 0.483165 44 1 0 -0.935371 11.038205 4.904209 45 1 0 -0.170932 10.053451 6.171987 46 1 0 -0.416200 6.479061 3.655972 47 1 0 -2.191974 6.465901 3.611656 48 1 0 -1.283465 7.386418 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828948 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660087 4.226031 4.800651 0.000000 5 N 5.455349 3.836746 5.507656 2.828439 0.000000 6 N 5.988588 5.139838 6.075742 3.061485 1.348130 7 N 7.641800 5.251817 5.409861 4.442717 2.188846 8 N 2.555487 5.214211 7.457860 2.798746 4.385220 9 N 9.343754 12.639372 13.276722 9.055623 10.181600 10 C 7.261173 5.785347 5.975649 4.018120 2.082180 11 C 6.583502 3.947930 5.079773 3.768507 1.345083 12 C 4.072248 2.987615 5.803450 2.416283 1.449926 13 C 4.022085 2.862900 4.883056 1.405567 2.479441 14 C 2.842707 2.978254 5.882706 2.440696 3.840188 15 C 3.723420 3.830976 5.624215 2.928522 5.027617 16 C 1.734033 4.174015 7.184706 2.957537 4.272599 17 C 1.716917 6.253453 9.556127 5.014121 5.939978 18 C 2.539502 6.282676 8.831305 4.117090 5.356479 19 C 8.188611 11.525896 12.373238 8.026629 9.186756 20 C 3.984471 7.575614 9.554483 4.799631 6.069656 21 C 4.696575 8.646016 10.900369 6.117817 7.060207 22 C 6.071608 9.877929 11.714455 7.006393 7.971064 23 C 6.755281 10.156918 11.315933 6.806655 8.012612 24 C 6.293542 9.271070 10.028361 5.655556 7.157103 25 C 4.977577 7.949321 9.074470 4.518077 6.133347 26 C 5.240966 2.369173 3.620518 2.355908 2.961309 27 C 6.417428 3.620924 2.346378 2.650796 3.586507 28 C 7.575820 4.072120 1.344007 4.036458 4.583980 29 C 7.802175 3.615401 2.349706 4.947211 5.053261 30 C 6.869412 2.344325 3.607781 4.795260 4.628404 31 C 5.549519 1.353413 4.062899 3.679246 3.617665 32 H 8.066899 6.859452 6.597268 4.739737 3.123490 33 H 6.730712 3.327922 4.891025 4.257209 2.134192 34 H 4.164128 4.768044 5.749231 0.974567 3.211329 35 H 2.834641 2.249577 6.202398 3.358529 4.122316 36 H 2.452739 7.156632 10.634053 6.077808 6.865262 37 H 4.417635 8.637838 11.406646 6.613477 7.306657 38 H 6.770949 10.732665 12.756593 8.026891 8.819889 39 H 7.120632 9.728825 9.891893 5.845368 7.487123 40 H 4.918626 7.345938 8.076876 3.669633 5.634515 41 H 6.582321 4.511638 2.585811 2.263553 3.718124 42 H 8.834635 4.505934 2.589361 5.990215 6.015621 43 H 7.292480 2.556686 4.508712 5.761354 5.358228 44 H 4.094052 2.295703 6.139558 3.359635 2.079055 45 H 3.531400 3.836878 6.740416 2.705418 2.048341 46 H 4.207474 4.672270 5.544075 2.582968 5.136753 47 H 3.481207 4.401041 6.593436 3.918878 5.940889 48 H 4.619405 3.527797 4.881480 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482064 6.443332 0.000000 9 N 9.226601 11.342700 7.628481 0.000000 10 C 1.319579 1.359508 5.770110 10.036175 0.000000 11 C 2.201611 1.320761 5.661930 11.376825 2.088952 12 C 2.435769 3.602661 3.348453 10.005681 3.475211 13 C 3.281140 4.363899 2.969613 10.015953 4.256209 14 C 4.615673 5.856864 2.477354 10.048671 5.712437 15 C 5.708994 6.853438 3.164237 10.350432 6.722953 16 C 4.749000 6.427862 1.301753 8.885606 6.008117 17 C 6.099309 8.074736 2.308079 7.753205 7.416370 18 C 5.304598 7.403409 1.381215 6.859983 6.612596 19 C 8.300342 10.467776 6.487942 1.157946 9.191660 20 C 5.693785 7.918923 2.466475 5.385839 6.928469 21 C 6.611533 8.855766 3.731813 4.830907 7.810673 22 C 7.333155 9.587386 4.877086 3.508290 8.431412 23 C 7.243583 9.466363 5.082412 2.596086 8.249641 24 C 6.415850 8.595071 4.250708 3.508462 7.417004 25 C 5.585007 7.778833 2.869288 4.832008 6.711766 26 C 3.966897 4.255789 4.433909 11.371267 4.564700 27 C 4.309453 4.309951 5.216096 11.583678 4.638590 28 C 5.373051 4.838835 6.564552 12.912236 5.451632 29 C 6.065418 5.296596 7.223297 13.976321 6.130129 30 C 5.827484 5.248703 6.683729 13.808639 6.073700 31 C 4.845511 4.745996 5.348104 12.568458 5.338828 32 H 2.099663 2.152073 6.403155 9.774060 1.080750 33 H 3.229925 2.150880 6.134311 12.304571 3.150092 34 H 3.217495 4.979435 1.976959 8.180745 4.341015 35 H 5.108579 6.100741 3.321218 10.943528 6.142664 36 H 6.975684 8.973553 3.350934 7.706434 8.281747 37 H 6.981976 9.175288 4.069055 5.637125 8.205606 38 H 8.167479 10.404934 5.836393 3.487778 9.238037 39 H 6.667183 8.741558 4.893226 3.488135 7.547714 40 H 5.161588 7.248544 2.520736 5.647753 6.258867 41 H 4.109489 4.393235 4.984458 10.807243 4.448875 42 H 7.001847 6.003195 8.298368 14.986519 6.937810 43 H 6.624286 5.926038 7.431451 14.701295 6.846831 44 H 3.264475 3.970738 4.034942 10.905955 4.128856 45 H 2.522226 4.196797 2.734166 9.136975 3.756746 46 H 5.583957 6.872663 2.968149 9.612563 6.585669 47 H 6.624211 7.853816 3.464345 10.531144 7.700264 48 H 6.029491 6.830848 4.169258 11.308425 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550131 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827467 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956881 2.518745 1.506673 2.483358 17 C 7.216380 4.762536 4.810457 3.914174 4.677895 18 C 6.681673 4.355881 4.268418 3.669688 4.344134 19 C 10.416588 8.933506 8.936503 8.922323 9.254545 20 C 7.409493 5.334395 5.286927 4.936466 5.475231 21 C 8.398685 6.367449 6.524054 6.143310 6.765020 22 C 9.285864 7.447334 7.593874 7.342761 7.879342 23 C 9.287181 7.636979 7.628056 7.536794 7.918081 24 C 8.404568 6.804740 6.607457 6.599829 6.859164 25 C 7.419875 5.607583 5.350493 5.236930 5.548541 26 C 3.205168 2.506617 1.523976 2.531176 3.006354 27 C 3.594040 3.568980 2.537009 3.623710 3.675211 28 C 4.222007 4.698986 3.806990 4.768802 4.683465 29 C 4.521128 5.054612 4.348157 5.121301 5.137051 30 C 4.213008 4.367993 3.843130 4.414478 4.679500 31 C 3.557300 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181541 6.619167 7.568810 33 H 1.081515 2.856638 3.538432 4.810239 5.840277 34 H 4.351798 2.646195 1.931005 2.508570 3.070565 35 H 4.876038 2.762127 2.165293 1.092967 2.159861 36 H 8.138719 5.719026 5.868395 4.950106 5.679107 37 H 8.633910 6.514782 6.807190 6.304219 7.042339 38 H 10.124744 8.307047 8.553988 8.274181 8.860390 39 H 8.659655 7.269178 6.956561 7.080030 7.201802 40 H 6.866582 5.127112 4.638574 4.612629 4.771430 41 H 3.908476 3.821084 2.739791 3.875013 3.818865 42 H 5.344763 6.099647 5.431097 6.173066 6.106080 43 H 4.865560 5.044485 4.688204 5.085152 5.396686 44 H 2.735435 1.091195 2.189015 2.810154 4.234038 45 H 3.311901 1.091434 2.178566 2.765690 4.189235 46 H 6.002346 4.198432 2.770033 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788156 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155741 3.758946 2.487256 3.722055 1.400473 26 C 3.861005 6.236262 5.758572 10.318900 6.777136 27 C 4.886595 7.252284 6.584913 10.595245 7.417061 28 C 6.136644 8.537552 7.934975 11.942418 8.798402 29 C 6.574808 8.974375 8.560385 12.966977 9.573348 30 C 5.854584 8.179599 7.946958 12.749735 9.092330 31 C 4.506721 6.814241 6.585726 11.490150 7.752051 32 H 6.804139 8.042612 7.147505 9.022822 7.256859 33 H 5.687868 7.593083 7.199477 11.312865 8.078837 34 H 2.488029 4.243597 3.227800 7.126633 3.828780 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734782 2.724680 4.588539 2.160855 38 H 6.861840 5.068297 4.649363 2.673666 3.405600 39 H 6.185304 5.879678 4.636446 2.673585 3.405832 40 H 3.776384 4.027542 2.685849 4.597476 2.150748 41 H 4.924709 7.180030 6.336572 9.862501 6.983310 42 H 7.639927 10.041115 9.638479 13.991991 10.646733 43 H 6.488476 8.720482 8.631210 13.624325 9.850671 44 H 3.342567 5.069292 4.941301 9.816919 6.063099 45 H 2.572013 3.923575 3.506239 8.053288 4.429944 46 H 2.756918 4.791075 4.173848 8.553404 5.068247 47 H 2.695008 4.494715 4.395685 9.426637 5.581001 48 H 3.437686 5.711740 5.399021 10.228906 6.520753 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038039 9.086328 9.047946 7.954695 6.739808 27 C 8.738531 9.656445 9.421631 8.214835 7.122582 28 C 10.120448 11.042311 10.789779 9.564607 8.492866 29 C 10.854575 11.875521 11.751693 10.584792 9.432900 30 C 10.305530 11.423896 11.461382 10.390627 9.153048 31 C 8.942641 10.082183 10.175393 9.153633 7.886728 32 H 8.057311 8.513178 8.222605 7.434695 6.917401 33 H 9.090616 10.065538 10.130595 9.236234 8.169379 34 H 5.154208 6.040912 5.872239 4.756060 3.572897 35 H 6.798312 8.069826 8.394562 7.545693 6.169638 36 H 2.924807 4.245395 5.261254 5.280184 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325999 9.129239 8.760768 7.498906 6.507922 42 H 11.933856 12.945192 12.795221 11.608935 10.477286 43 H 11.013733 12.184158 12.307321 11.285669 10.016062 44 H 7.009821 8.170635 8.489923 7.733007 6.498089 45 H 5.365355 6.456630 6.741984 6.029496 4.847032 46 H 6.425032 7.410676 7.279920 6.124890 4.893526 47 H 6.780318 7.933983 8.075669 7.110571 5.798331 48 H 7.825464 8.926272 8.915591 7.805028 6.523238 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532174 5.462012 6.242878 7.012829 7.067972 33 H 3.045908 3.541836 3.909848 3.885634 3.429390 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969870 5.021930 4.066190 36 H 7.287323 8.326283 9.605118 10.008582 9.167339 37 H 8.326607 9.165916 10.529931 11.147998 10.475228 38 H 10.060318 10.675453 12.061570 12.863407 12.365174 39 H 8.191133 8.269009 9.570595 10.685183 10.631323 40 H 5.930227 6.197185 7.547913 8.539855 8.353072 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991177 4.918364 4.970054 4.035697 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347295 3.693905 4.799845 5.516131 5.289565 47 H 4.007517 4.730844 5.656448 5.989888 5.435208 48 H 2.667807 3.178178 3.938529 4.280687 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374550 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969832 4.927907 0.000000 35 H 2.796883 7.125156 4.719168 3.514308 0.000000 36 H 7.806053 8.863871 8.517271 5.284333 5.202043 37 H 9.093729 8.522257 9.255447 5.683270 6.805677 38 H 11.009829 9.281885 10.905753 7.064988 8.938920 39 H 9.467041 7.469986 9.522405 5.036766 8.088370 40 H 7.143070 6.522903 7.582632 2.782109 5.628252 41 H 3.371854 5.124220 4.131582 3.185920 4.516426 42 H 3.388285 7.770981 4.647649 6.937098 6.028660 43 H 2.134573 7.861060 3.941258 6.556686 4.534351 44 H 2.800190 5.165190 2.693360 3.631607 2.579424 45 H 4.099313 4.605135 3.798215 2.526678 3.094743 46 H 4.288231 7.320807 6.178257 2.622837 3.062951 47 H 4.441881 8.546471 6.759161 3.892471 2.514695 48 H 3.111372 7.776528 5.647426 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304487 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294611 4.960210 4.302439 0.000000 40 H 4.753933 4.298273 4.959765 2.479107 0.000000 41 H 8.256801 8.866047 10.171223 7.448368 5.535013 42 H 11.070796 12.231081 13.937428 11.670297 9.564907 43 H 9.656353 11.097751 13.092238 11.580600 9.260364 44 H 5.955230 7.009400 8.973271 8.261376 6.070371 45 H 4.829209 5.475326 7.278094 6.601159 4.538552 46 H 5.804306 6.860690 8.437854 6.353004 4.008967 47 H 5.388534 6.968593 8.867207 7.527332 5.132953 48 H 6.710725 8.105309 9.917955 8.070474 5.680427 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485548 5.967388 4.507334 0.000000 45 H 4.552388 7.169371 6.066998 1.778024 0.000000 46 H 3.522393 6.479082 6.126363 4.755358 4.377985 47 H 4.895800 6.910309 6.019846 4.914845 4.848754 48 H 3.518344 5.183178 4.621491 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869248066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000017 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2149 332. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 -0.000000006 -0.000002824 -0.000001179 2 9 -0.000000974 -0.000001337 -0.000000280 3 9 0.000001003 0.000002818 0.000000889 4 8 0.000000460 0.000000839 0.000000221 5 7 -0.000001861 0.000000602 0.000000872 6 7 -0.000002105 0.000001447 0.000001134 7 7 -0.000002784 0.000002096 0.000001734 8 7 0.000000561 -0.000001014 -0.000000410 9 7 0.000001324 0.000001188 0.000000201 10 6 -0.000002632 0.000002249 0.000001556 11 6 -0.000002543 0.000001223 0.000001133 12 6 -0.000001386 -0.000000237 0.000000263 13 6 -0.000000104 -0.000000018 0.000000026 14 6 0.000000480 -0.000001142 -0.000000659 15 6 0.000001824 -0.000000855 -0.000000855 16 6 0.000000478 -0.000001498 -0.000000707 17 6 0.000000255 -0.000002543 -0.000001078 18 6 0.000000513 -0.000001465 -0.000000836 19 6 0.000001005 0.000000939 -0.000000112 20 6 0.000000603 -0.000000865 -0.000000586 21 6 0.000000214 -0.000001399 -0.000000625 22 6 0.000000423 -0.000000910 -0.000000452 23 6 0.000001041 0.000000176 -0.000000143 24 6 0.000001394 0.000000754 0.000000025 25 6 0.000001182 0.000000230 -0.000000236 26 6 -0.000000060 0.000000364 0.000000178 27 6 0.000000525 0.000001446 0.000000423 28 6 0.000000514 0.000001801 0.000000588 29 6 0.000000033 0.000001119 0.000000455 30 6 -0.000000434 0.000000061 0.000000124 31 6 -0.000000537 -0.000000255 0.000000026 32 1 -0.000002789 0.000002900 0.000001943 33 1 -0.000002587 0.000000799 0.000000978 34 1 0.000000476 0.000000541 0.000000110 35 1 0.000000106 -0.000001727 -0.000000746 36 1 0.000000032 -0.000003211 -0.000001330 37 1 -0.000000269 -0.000002234 -0.000000832 38 1 0.000000045 -0.000001259 -0.000000535 39 1 0.000001816 0.000001597 0.000000140 40 1 0.000001531 0.000000601 -0.000000166 41 1 0.000000852 0.000001979 0.000000590 42 1 0.000000095 0.000001436 0.000000565 43 1 -0.000000818 -0.000000499 0.000000025 44 1 -0.000001848 -0.000000892 0.000000145 45 1 -0.000001447 -0.000000569 0.000000163 46 1 0.000002235 -0.000000218 -0.000000686 47 1 0.000002248 -0.000001611 -0.000001271 48 1 0.000001912 -0.000000622 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003211 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000047 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= -6.09D-11 DEPred=-1.42D-12 R= 4.29D+01 Trust test= 4.29D+01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.45179791D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 -0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85985 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 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0.00000 -0.00049 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.047989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962946 7.948378 6.665675 2 9 0 -2.010536 10.803474 2.889447 3 9 0 2.351594 9.527637 -0.056465 4 8 0 1.107011 8.410755 4.443518 5 7 0 1.133746 11.171718 5.057058 6 7 0 2.183324 10.902747 5.859238 7 7 0 2.699745 12.558030 4.411433 8 7 0 -0.483229 7.355963 6.490847 9 7 0 3.712821 4.223684 12.038434 10 6 0 3.095128 11.758190 5.437196 11 6 0 1.460169 12.154688 4.198882 12 6 0 -0.086826 10.393320 5.138218 13 6 0 -0.044895 9.172988 4.183264 14 6 0 -1.330324 8.308394 4.366562 15 6 0 -1.303918 7.079803 3.447412 16 6 0 -1.463445 7.861294 5.799197 17 6 0 -2.194599 7.256474 8.036337 18 6 0 -0.876032 7.013203 7.769900 19 6 0 2.938065 4.697139 11.319801 20 6 0 0.107409 6.424094 8.696808 21 6 0 -0.143056 6.371247 10.074294 22 6 0 0.779546 5.802764 10.938205 23 6 0 1.975694 5.284846 10.427228 24 6 0 2.242337 5.339658 9.054883 25 6 0 1.310082 5.907232 8.199057 26 6 0 0.061693 9.664237 2.744578 27 6 0 1.175943 9.352365 1.966556 28 6 0 1.266825 9.841247 0.672424 29 6 0 0.287970 10.639828 0.103551 30 6 0 -0.828564 10.956972 0.870725 31 6 0 -0.919295 10.467336 2.162858 32 1 0 4.075984 11.811373 5.887877 33 1 0 0.771411 12.538891 3.458831 34 1 0 0.972245 7.973984 5.304245 35 1 0 -2.195425 8.928849 4.119156 36 1 0 -2.751076 7.052217 8.938982 37 1 0 -1.057156 6.791608 10.479508 38 1 0 0.584280 5.764992 12.003815 39 1 0 3.171262 4.936943 8.667223 40 1 0 1.505702 5.947132 7.133798 41 1 0 1.965952 8.735307 2.374566 42 1 0 0.401513 11.001091 -0.911397 43 1 0 -1.627588 11.577861 0.483139 44 1 0 -0.935381 11.038218 4.904194 45 1 0 -0.170935 10.053480 6.171980 46 1 0 -0.416182 6.479063 3.656005 47 1 0 -2.191955 6.465895 3.611684 48 1 0 -1.283447 7.386403 2.399231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828929 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660077 4.226031 4.800652 0.000000 5 N 5.455314 3.836749 5.507656 2.828438 0.000000 6 N 5.988550 5.139842 6.075754 3.061492 1.348130 7 N 7.641764 5.251824 5.409862 4.442715 2.188846 8 N 2.555487 5.214219 7.457860 2.798751 4.385241 9 N 9.343755 12.639400 13.276726 9.055637 10.181671 10 C 7.261135 5.785353 5.975661 4.018124 2.082180 11 C 6.583469 3.947935 5.079766 3.768501 1.345083 12 C 4.072214 2.987617 5.803450 2.416282 1.449927 13 C 4.022071 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882707 2.440697 3.840188 15 C 3.723441 3.830974 5.624217 2.928522 5.027617 16 C 1.734033 4.174012 7.184706 2.957536 4.272596 17 C 1.716917 6.253445 9.556124 5.014115 5.939960 18 C 2.539502 6.282680 8.831304 4.117090 5.356488 19 C 8.188612 11.525921 12.373241 8.026642 9.186822 20 C 3.984472 7.575625 9.554482 4.799636 6.069685 21 C 4.696574 8.646048 10.900383 6.117835 7.060269 22 C 6.071608 9.877964 11.714469 7.006412 7.971136 23 C 6.755283 10.156939 11.315935 6.806666 8.012669 24 C 6.293545 9.271074 10.028348 5.655554 7.157129 25 C 4.977580 7.949318 9.074455 4.518069 6.133357 26 C 5.240955 2.369173 3.620518 2.355908 2.961311 27 C 6.417422 3.620924 2.346378 2.650797 3.586506 28 C 7.575815 4.072120 1.344007 4.036459 4.583981 29 C 7.802168 3.615401 2.349706 4.947212 5.053264 30 C 6.869401 2.344325 3.607781 4.795260 4.628408 31 C 5.549506 1.353413 4.062899 3.679246 3.617668 32 H 8.066860 6.859458 6.597286 4.739744 3.123489 33 H 6.730682 3.327927 4.891006 4.257199 2.134192 34 H 4.164117 4.768044 5.749231 0.974567 3.211337 35 H 2.834638 2.249575 6.202398 3.358529 4.122317 36 H 2.452737 7.156620 10.634050 6.077801 6.865236 37 H 4.417633 8.637884 11.406672 6.613504 7.306735 38 H 6.770947 10.732710 12.756616 8.026917 8.819979 39 H 7.120635 9.728819 9.891869 5.845356 7.487135 40 H 4.918631 7.345917 8.076845 3.669604 5.634492 41 H 6.582318 4.511638 2.585811 2.263554 3.718122 42 H 8.834628 4.505935 2.589362 5.990215 6.015624 43 H 7.292467 2.556686 4.508712 5.761354 5.358232 44 H 4.094013 2.295707 6.139560 3.359636 2.079056 45 H 3.531362 3.836880 6.740415 2.705415 2.048340 46 H 4.207494 4.672270 5.544080 2.582969 5.136754 47 H 3.481242 4.401037 6.593437 3.918878 5.940889 48 H 4.619423 3.527796 4.881480 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482087 6.443352 0.000000 9 N 9.226685 11.342786 7.628482 0.000000 10 C 1.319579 1.359508 5.770131 10.036268 0.000000 11 C 2.201611 1.320761 5.661948 11.376900 2.088952 12 C 2.435769 3.602661 3.348473 10.005734 3.475211 13 C 3.281145 4.363899 2.969622 10.015975 4.256213 14 C 4.615676 5.856865 2.477353 10.048671 5.712439 15 C 5.708999 6.853439 3.164221 10.350399 6.722957 16 C 4.748996 6.427859 1.301753 8.885607 6.008113 17 C 6.099285 8.074716 2.308079 7.753206 7.416347 18 C 5.304606 7.403418 1.381215 6.859984 6.612603 19 C 8.300419 10.467853 6.487942 1.157947 9.191744 20 C 5.693818 7.918953 2.466475 5.385840 6.928500 21 C 6.611598 8.855834 3.731820 4.830907 7.810741 22 C 7.333234 9.587468 4.877092 3.508290 8.431496 23 C 7.243649 9.466427 5.082413 2.596086 8.249711 24 C 6.415885 8.595100 4.250703 3.508461 7.417039 25 C 5.585022 7.778842 2.869281 4.832008 6.711779 26 C 3.966905 4.255792 4.433915 11.371285 4.564708 27 C 4.309463 4.309951 5.216099 11.583690 4.638599 28 C 5.373062 4.838838 6.564554 12.912246 5.451643 29 C 6.065429 5.296603 7.223300 13.976335 6.130141 30 C 5.827493 5.248711 6.683733 13.808660 6.073711 31 C 4.845519 4.746002 5.348110 12.568480 5.338837 32 H 2.099662 2.152073 6.403176 9.774163 1.080750 33 H 3.229925 2.150881 6.134328 12.304639 3.150092 34 H 3.217511 4.979442 1.976962 8.180759 4.341027 35 H 5.108581 6.100743 3.321221 10.943534 6.142666 36 H 6.975651 8.973524 3.350934 7.706437 8.281714 37 H 6.982053 9.175373 4.069067 5.637124 8.205687 38 H 8.167575 10.405038 5.836401 3.487778 9.238142 39 H 6.667205 8.741570 4.893218 3.488135 7.547734 40 H 5.161568 7.248515 2.520721 5.647753 6.258843 41 H 4.109499 4.393232 4.984460 10.807249 4.448883 42 H 7.001858 6.003203 8.298370 14.986532 6.937823 43 H 6.624294 5.926048 7.431456 14.701318 6.846842 44 H 3.264473 3.970741 4.034961 10.906009 4.128856 45 H 2.522220 4.196796 2.734191 9.137033 3.756741 46 H 5.583963 6.872664 2.968127 9.612519 6.585675 47 H 6.624215 7.853817 3.464325 10.531098 7.700268 48 H 6.029496 6.830849 4.169244 11.308392 6.893015 11 12 13 14 15 11 C 0.000000 12 C 2.525464 0.000000 13 C 3.340059 1.550131 0.000000 14 C 4.754887 2.547283 1.559952 0.000000 15 C 5.827465 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956878 2.518743 1.506673 2.483359 17 C 7.216364 4.762521 4.810451 3.914174 4.677901 18 C 6.681682 4.355891 4.268421 3.669688 4.344125 19 C 10.416655 8.933555 8.936523 8.922322 9.254514 20 C 7.409522 5.334420 5.286936 4.936465 5.475213 21 C 8.398750 6.367502 6.524081 6.143317 6.765000 22 C 9.285939 7.447392 7.593902 7.342766 7.879317 23 C 9.287238 7.637022 7.628074 7.536793 7.918052 24 C 8.404592 6.804760 6.607460 6.599822 6.859137 25 C 7.419882 5.607591 5.350489 5.236921 5.548518 26 C 3.205165 2.506618 1.523976 2.531176 3.006355 27 C 3.594034 3.568980 2.537009 3.623711 3.675213 28 C 4.222002 4.698987 3.806990 4.768803 4.683466 29 C 4.521127 5.054613 4.348157 5.121301 5.137051 30 C 4.213010 4.367995 3.843130 4.414477 4.679500 31 C 3.557302 3.090509 2.553811 3.112280 3.643267 32 H 3.132580 4.461149 5.181546 6.619171 7.568816 33 H 1.081515 2.856639 3.538426 4.810236 5.840271 34 H 4.351802 2.646201 1.931006 2.508565 3.070555 35 H 4.876040 2.762128 2.165293 1.092967 2.159861 36 H 8.138695 5.719004 5.868385 4.950105 5.679117 37 H 8.633992 6.514848 6.807227 6.304234 7.042324 38 H 10.124839 8.307118 8.554023 8.274190 8.860364 39 H 8.659663 7.269186 6.956554 7.080017 7.201772 40 H 6.866553 5.127091 4.638550 4.612612 4.771409 41 H 3.908467 3.821084 2.739792 3.875015 3.818867 42 H 5.344763 6.099648 5.431096 6.173065 6.106080 43 H 4.865565 5.044487 4.688204 5.085151 5.396685 44 H 2.735440 1.091195 2.189016 2.810155 4.234039 45 H 3.311902 1.091434 2.178565 2.765690 4.189234 46 H 6.002344 4.198433 2.770035 2.164948 1.092005 47 H 6.785660 4.710259 3.502132 2.169574 1.092006 48 H 5.788153 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474233 4.227893 0.000000 21 C 4.715943 3.024190 2.501918 3.721186 1.401069 22 C 5.973103 4.402232 3.774157 2.455041 2.421091 23 C 6.315412 5.195673 4.263913 1.438140 2.789754 24 C 5.539942 4.939435 3.765125 2.454939 2.421186 25 C 4.155736 3.758953 2.487257 3.722055 1.400473 26 C 3.861004 6.236257 5.758574 10.318916 6.777142 27 C 4.886594 7.252280 6.584914 10.595254 7.417064 28 C 6.136643 8.537548 7.934976 11.942426 8.798404 29 C 6.574807 8.974371 8.560386 12.966990 9.573352 30 C 5.854583 8.179593 7.946961 12.749753 9.092338 31 C 4.506719 6.814235 6.585729 11.490170 7.752059 32 H 6.804136 8.042587 7.147511 9.022914 7.256890 33 H 5.687865 7.593070 7.199487 11.312927 8.078864 34 H 2.488024 4.243590 3.227799 7.126646 3.828784 35 H 2.120851 4.259243 4.328791 9.803540 5.703660 36 H 3.488674 1.079887 2.209992 6.601592 2.936686 37 H 4.818154 2.734769 2.724681 4.588538 2.160856 38 H 6.861846 5.068290 4.649363 2.673666 3.405601 39 H 6.185298 5.879686 4.636447 2.673585 3.405832 40 H 3.776375 4.027553 2.685850 4.597475 2.150748 41 H 4.924709 7.180027 6.336572 9.862506 6.983311 42 H 7.639926 10.041111 9.638480 13.992002 10.646737 43 H 6.488474 8.720476 8.631213 13.624345 9.850680 44 H 3.342564 5.069275 4.941310 9.816969 6.063124 45 H 2.572009 3.923556 3.506251 8.053343 4.429974 46 H 2.756918 4.791080 4.173835 8.553362 5.068221 47 H 2.695010 4.494728 4.395675 9.426594 5.580977 48 H 3.437686 5.711746 5.399013 10.228875 6.520735 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386967 0.000000 26 C 8.038062 9.086353 9.047960 7.954693 6.739801 27 C 8.738550 9.656464 9.421639 8.214828 7.122571 28 C 10.120466 11.042330 10.789786 9.564599 8.492854 29 C 10.854597 11.875544 11.751703 10.584786 9.432889 30 C 10.305556 11.423924 11.461397 10.390625 9.153040 31 C 8.942668 10.082212 10.175410 9.153633 7.886721 32 H 8.057379 8.513266 8.222680 7.434735 6.917416 33 H 9.090678 10.065610 10.130647 9.236253 8.169383 34 H 5.154225 6.040930 5.872250 4.756059 3.572890 35 H 6.798325 8.069839 8.394568 7.545690 6.169632 36 H 2.924795 4.245388 5.261258 5.280196 4.283864 37 H 1.084657 2.135811 3.386922 3.876128 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392078 2.145280 1.083807 41 H 8.326014 9.129254 8.760772 7.498896 6.507908 42 H 11.933877 12.945215 12.795230 11.608927 10.477275 43 H 11.013761 12.184189 12.307339 11.285668 10.016055 44 H 7.009874 8.170694 8.489967 7.733026 6.498096 45 H 5.365414 6.456694 6.742033 6.029521 4.847043 46 H 6.425003 7.410640 7.279882 6.124855 4.893496 47 H 6.780286 7.933945 8.075631 7.110540 5.798307 48 H 7.825447 8.926249 8.915563 7.805000 6.523215 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718916 2.393321 1.384769 32 H 5.532184 5.462025 6.242894 7.012845 7.067985 33 H 3.045898 3.541818 3.909831 3.885622 3.429385 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022335 4.969870 5.021930 4.066189 36 H 7.287315 8.326277 9.605113 10.008576 9.167330 37 H 8.326642 9.165946 10.529962 11.148033 10.475268 38 H 10.060352 10.675480 12.061598 12.863440 12.365212 39 H 8.191121 8.268990 9.570575 10.685165 10.631310 40 H 5.930201 6.197156 7.547883 8.539826 8.353045 41 H 2.150820 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991179 4.918367 4.970058 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693910 4.799849 5.516133 5.289566 47 H 4.007517 4.730845 5.656448 5.989886 5.435206 48 H 2.667807 3.178178 3.938529 4.280686 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374560 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434302 4.969846 4.927906 0.000000 35 H 2.796882 7.125159 4.719168 3.514305 0.000000 36 H 7.806044 8.863834 8.517251 5.284325 5.202040 37 H 9.093770 8.522338 9.255529 5.683294 6.805699 38 H 11.009868 9.281994 10.905845 7.065012 8.938937 39 H 9.467031 7.470012 9.522408 5.036757 8.088360 40 H 7.143045 6.522882 7.582601 2.782080 5.628236 41 H 3.371854 5.124234 4.131563 3.185920 4.516427 42 H 3.388285 7.770999 4.647639 6.937097 6.028660 43 H 2.134573 7.861073 3.941259 6.556686 4.534349 44 H 2.800194 5.165189 2.693368 3.631612 2.579425 45 H 4.099314 4.605130 3.798218 2.526683 3.094745 46 H 4.288232 7.320816 6.178250 2.622826 3.062951 47 H 4.441879 8.546476 6.759155 3.892462 2.514694 48 H 3.111370 7.776536 5.647417 3.724581 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304453 0.000000 38 H 4.709007 2.464094 0.000000 39 H 6.294627 4.960209 4.302439 0.000000 40 H 4.753952 4.298274 4.959764 2.479106 0.000000 41 H 8.256798 8.866072 10.171244 7.448347 5.534982 42 H 11.070790 12.231116 13.937461 11.670277 9.564878 43 H 9.656344 11.097793 13.092280 11.580587 9.260339 44 H 5.955205 7.009469 8.973344 8.261384 6.070352 45 H 4.829183 5.475399 7.278171 6.601172 4.538534 46 H 5.804316 6.860666 8.437817 6.352968 4.008944 47 H 5.388552 6.968563 8.867165 7.527302 5.132940 48 H 6.710734 8.105299 9.917933 8.070441 5.680402 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967392 4.507338 0.000000 45 H 4.552386 7.169372 6.067001 1.778024 0.000000 46 H 3.522398 6.479084 6.126364 4.755360 4.377983 47 H 4.895803 6.910307 6.019842 4.914845 4.848753 48 H 3.518344 5.183177 4.621489 4.442043 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722452 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8861949621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000084 0.000009 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1403 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2433 94. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000239 -0.000002999 -0.000001257 2 9 -0.000001006 -0.000001255 -0.000000251 3 9 0.000000969 0.000002833 0.000000873 4 8 0.000000374 0.000000873 0.000000265 5 7 -0.000002182 0.000000920 0.000000714 6 7 -0.000001923 0.000001309 0.000001060 7 7 -0.000003111 0.000002078 0.000001545 8 7 0.000000599 -0.000000725 -0.000000715 9 7 0.000001176 0.000001399 0.000000056 10 6 -0.000002407 0.000002215 0.000001743 11 6 -0.000002626 0.000001105 0.000001245 12 6 -0.000001218 -0.000000333 0.000000187 13 6 -0.000000183 -0.000000056 0.000000030 14 6 0.000000713 -0.000000913 -0.000000447 15 6 0.000001762 -0.000000934 -0.000000826 16 6 0.000000266 -0.000001591 -0.000000769 17 6 0.000000011 -0.000002653 -0.000001116 18 6 0.000000409 -0.000001461 -0.000000620 19 6 0.000001408 0.000000578 0.000000247 20 6 0.000000609 -0.000000914 -0.000000364 21 6 0.000000231 -0.000001444 -0.000000636 22 6 0.000000349 -0.000000752 -0.000000534 23 6 0.000000868 0.000000301 -0.000000152 24 6 0.000001260 0.000000765 -0.000000237 25 6 0.000001328 0.000000110 -0.000000252 26 6 0.000000073 0.000000387 0.000000093 27 6 0.000000419 0.000001406 0.000000541 28 6 0.000000497 0.000001766 0.000000593 29 6 0.000000115 0.000001161 0.000000420 30 6 -0.000000476 0.000000053 0.000000210 31 6 -0.000000390 -0.000000322 -0.000000011 32 1 -0.000002705 0.000002900 0.000001956 33 1 -0.000002457 0.000000767 0.000001122 34 1 0.000000510 0.000000541 0.000000029 35 1 0.000000118 -0.000001724 -0.000000725 36 1 0.000000076 -0.000003229 -0.000001302 37 1 -0.000000247 -0.000002150 -0.000000831 38 1 0.000000087 -0.000001193 -0.000000496 39 1 0.000001843 0.000001549 0.000000154 40 1 0.000001494 0.000000561 -0.000000215 41 1 0.000000810 0.000002001 0.000000563 42 1 0.000000108 0.000001448 0.000000557 43 1 -0.000000830 -0.000000467 0.000000025 44 1 -0.000001842 -0.000000885 0.000000070 45 1 -0.000001500 -0.000000564 0.000000215 46 1 0.000002214 -0.000000173 -0.000000698 47 1 0.000002253 -0.000001642 -0.000001278 48 1 0.000001916 -0.000000644 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000062 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= 2.00D-11 DEPred=-3.05D-11 R=-6.56D-01 Trust test=-6.56D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-7.97429002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49261 0.50739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R31 2.78590 0.00000 -0.00000 0.00000 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1.93283 0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 -0.00000 0.00000 -0.00000 1.90678 A26 1.92540 0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 -0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 -0.00000 0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 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-3.13383 -0.00000 -0.00000 0.00000 -0.00000 -3.13383 D99 3.13784 -0.00000 -0.00000 -0.00000 -0.00000 3.13784 D100 0.00420 0.00000 -0.00000 0.00000 0.00000 0.00420 D101 -3.11103 0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D104 3.13770 -0.00000 -0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14025 -0.00000 -0.00000 0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.498632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962956 7.948344 6.665660 2 9 0 -2.010530 10.803483 2.889457 3 9 0 2.351591 9.527643 -0.056466 4 8 0 1.107009 8.410743 4.443512 5 7 0 1.133751 11.171706 5.057064 6 7 0 2.183336 10.902724 5.859232 7 7 0 2.699746 12.558024 4.411443 8 7 0 -0.483231 7.355960 6.490843 9 7 0 3.712831 4.223726 12.038446 10 6 0 3.095137 11.758171 5.437192 11 6 0 1.460168 12.154686 4.198897 12 6 0 -0.086822 10.393308 5.138224 13 6 0 -0.044895 9.172982 4.183263 14 6 0 -1.330326 8.308391 4.366558 15 6 0 -1.303927 7.079805 3.447401 16 6 0 -1.463449 7.861282 5.799190 17 6 0 -2.194609 7.256443 8.036324 18 6 0 -0.876037 7.013190 7.769892 19 6 0 2.938072 4.697171 11.319810 20 6 0 0.107406 6.424092 8.696804 21 6 0 -0.143051 6.371268 10.074293 22 6 0 0.779554 5.802797 10.938208 23 6 0 1.975697 5.284866 10.427232 24 6 0 2.242333 5.339654 9.054884 25 6 0 1.310076 5.907218 8.199055 26 6 0 0.061693 9.664238 2.744580 27 6 0 1.175941 9.352366 1.966555 28 6 0 1.266824 9.841254 0.672426 29 6 0 0.287972 10.639842 0.103558 30 6 0 -0.828560 10.956987 0.870735 31 6 0 -0.919292 10.467344 2.162866 32 1 0 4.075997 11.811348 5.887866 33 1 0 0.771404 12.538899 3.458857 34 1 0 0.972244 7.973973 5.304239 35 1 0 -2.195426 8.928851 4.119156 36 1 0 -2.751087 7.052174 8.938965 37 1 0 -1.057146 6.791642 10.479505 38 1 0 0.584295 5.765044 12.003819 39 1 0 3.171254 4.936929 8.667226 40 1 0 1.505689 5.947101 7.133794 41 1 0 1.965948 8.735301 2.374561 42 1 0 0.401515 11.001111 -0.911388 43 1 0 -1.627582 11.577882 0.483153 44 1 0 -0.935375 11.038209 4.904205 45 1 0 -0.170929 10.053464 6.171985 46 1 0 -0.416192 6.479061 3.655989 47 1 0 -2.191965 6.465899 3.611670 48 1 0 -1.283456 7.386411 2.399222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828938 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660082 4.226031 4.800651 0.000000 5 N 5.455332 3.836744 5.507656 2.828441 0.000000 6 N 5.988573 5.139837 6.075742 3.061489 1.348130 7 N 7.641782 5.251814 5.409864 4.442722 2.188846 8 N 2.555487 5.214215 7.457860 2.798748 4.385233 9 N 9.343754 12.639386 13.276725 9.055631 10.181639 10 C 7.261157 5.785345 5.975651 4.018125 2.082180 11 C 6.583484 3.947927 5.079775 3.768510 1.345083 12 C 4.072230 2.987616 5.803451 2.416282 1.449926 13 C 4.022078 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723430 3.830975 5.624216 2.928522 5.027618 16 C 1.734033 4.174014 7.184706 2.957537 4.272599 17 C 1.716917 6.253448 9.556125 5.014118 5.939970 18 C 2.539502 6.282678 8.831305 4.117090 5.356485 19 C 8.188612 11.525908 12.373240 8.026636 9.186793 20 C 3.984472 7.575619 9.554483 4.799634 6.069673 21 C 4.696574 8.646032 10.900377 6.117826 7.060241 22 C 6.071608 9.877946 11.714463 7.006403 7.971103 23 C 6.755282 10.156928 11.315935 6.806661 8.012644 24 C 6.293543 9.271071 10.028355 5.655555 7.157119 25 C 4.977579 7.949319 9.074462 4.518073 6.133354 26 C 5.240960 2.369173 3.620518 2.355908 2.961309 27 C 6.417424 3.620924 2.346378 2.650796 3.586506 28 C 7.575817 4.072120 1.344007 4.036458 4.583979 29 C 7.802171 3.615401 2.349706 4.947211 5.053260 30 C 6.869406 2.344325 3.607781 4.795260 4.628403 31 C 5.549512 1.353413 4.062899 3.679246 3.617664 32 H 8.066884 6.859450 6.597270 4.739743 3.123490 33 H 6.730693 3.327918 4.891028 4.257211 2.134192 34 H 4.164123 4.768044 5.749231 0.974567 3.211336 35 H 2.834640 2.249576 6.202397 3.358529 4.122316 36 H 2.452738 7.156625 10.634052 6.077805 6.865250 37 H 4.417633 8.637861 11.406660 6.613491 7.306699 38 H 6.770948 10.732688 12.756605 8.026905 8.819938 39 H 7.120633 9.728821 9.891881 5.845362 7.487131 40 H 4.918629 7.345927 8.076860 3.669618 5.634505 41 H 6.582319 4.511638 2.585811 2.263553 3.718123 42 H 8.834631 4.505935 2.589361 5.990215 6.015620 43 H 7.292473 2.556686 4.508712 5.761354 5.358227 44 H 4.094029 2.295705 6.139561 3.359635 2.079055 45 H 3.531382 3.836880 6.740415 2.705416 2.048341 46 H 4.207483 4.672271 5.544078 2.582969 5.136755 47 H 3.481224 4.401040 6.593436 3.918878 5.940889 48 H 4.619414 3.527797 4.881480 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482080 6.443346 0.000000 9 N 9.226649 11.342753 7.628482 0.000000 10 C 1.319579 1.359508 5.770126 10.036232 0.000000 11 C 2.201611 1.320761 5.661942 11.376869 2.088952 12 C 2.435769 3.602661 3.348462 10.005707 3.475211 13 C 3.281142 4.363901 2.969618 10.015964 4.256212 14 C 4.615675 5.856866 2.477354 10.048671 5.712439 15 C 5.708996 6.853441 3.164229 10.350416 6.722956 16 C 4.749001 6.427863 1.301753 8.885607 6.008119 17 C 6.099302 8.074728 2.308079 7.753206 7.416363 18 C 5.304607 7.403417 1.381215 6.859984 6.612606 19 C 8.300387 10.467824 6.487942 1.157947 9.191712 20 C 5.693807 7.918944 2.466475 5.385840 6.928492 21 C 6.611573 8.855806 3.731816 4.830907 7.810716 22 C 7.333202 9.587434 4.877089 3.508290 8.431463 23 C 7.243622 9.466403 5.082413 2.596086 8.249686 24 C 6.415872 8.595094 4.250706 3.508462 7.417030 25 C 5.585019 7.778844 2.869284 4.832008 6.711780 26 C 3.966897 4.255790 4.433912 11.371277 4.564701 27 C 4.309453 4.309954 5.216097 11.583685 4.638592 28 C 5.373050 4.838838 6.564553 12.912242 5.451633 29 C 6.065417 5.296597 7.223298 13.976328 6.130129 30 C 5.827483 5.248702 6.683731 13.808650 6.073700 31 C 4.845511 4.745995 5.348107 12.568469 5.338828 32 H 2.099663 2.152073 6.403172 9.774126 1.080750 33 H 3.229925 2.150880 6.134321 12.304610 3.150092 34 H 3.217506 4.979445 1.976961 8.180753 4.341026 35 H 5.108581 6.100741 3.321219 10.943531 6.142664 36 H 6.975673 8.973540 3.350934 7.706435 8.281736 37 H 6.982023 9.175335 4.069061 5.637124 8.205655 38 H 8.167536 10.404994 5.836398 3.487778 9.238100 39 H 6.667197 8.741573 4.893222 3.488135 7.547732 40 H 5.161580 7.248536 2.520729 5.647753 6.258861 41 H 4.109490 4.393239 4.984459 10.807247 4.448878 42 H 7.001847 6.003196 8.298369 14.986526 6.937810 43 H 6.624285 5.926036 7.431453 14.701307 6.846830 44 H 3.264474 3.970738 4.034949 10.905981 4.128855 45 H 2.522225 4.196797 2.734178 9.137002 3.756744 46 H 5.583960 6.872668 2.968138 9.612541 6.585675 47 H 6.624214 7.853818 3.464335 10.531121 7.700268 48 H 6.029492 6.830850 4.169251 11.308409 6.893013 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550130 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827468 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956879 2.518744 1.506673 2.483358 17 C 7.216372 4.762528 4.810454 3.914174 4.677898 18 C 6.681679 4.355885 4.268420 3.669688 4.344129 19 C 10.416627 8.933530 8.936513 8.922323 9.254530 20 C 7.409510 5.334407 5.286931 4.936465 5.475222 21 C 8.398720 6.367475 6.524068 6.143314 6.765010 22 C 9.285905 7.447363 7.593888 7.342764 7.879329 23 C 9.287214 7.637000 7.628065 7.536794 7.918067 24 C 8.404585 6.804749 6.607458 6.599825 6.859151 25 C 7.419882 5.607586 5.350490 5.236926 5.548530 26 C 3.205168 2.506618 1.523976 2.531176 3.006355 27 C 3.594042 3.568980 2.537009 3.623710 3.675212 28 C 4.222008 4.698987 3.806990 4.768802 4.683465 29 C 4.521128 5.054612 4.348157 5.121301 5.137051 30 C 4.213007 4.367994 3.843130 4.414477 4.679500 31 C 3.557299 3.090509 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181544 6.619170 7.568814 33 H 1.081515 2.856638 3.538433 4.810238 5.840277 34 H 4.351806 2.646198 1.931005 2.508567 3.070560 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138706 5.719014 5.868390 4.950106 5.679112 37 H 8.633953 6.514815 6.807209 6.304227 7.042331 38 H 10.124796 8.307083 8.554006 8.274186 8.860377 39 H 8.659665 7.269181 6.956557 7.080023 7.201787 40 H 6.866571 5.127099 4.638561 4.612620 4.771420 41 H 3.908479 3.821084 2.739791 3.875014 3.818866 42 H 5.344763 6.099648 5.431096 6.173065 6.106080 43 H 4.865558 5.044486 4.688204 5.085152 5.396686 44 H 2.735435 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002349 4.198432 2.770034 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715941 3.024193 2.501918 3.721187 1.401069 22 C 5.973101 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939433 3.765124 2.454939 2.421185 25 C 4.155738 3.758949 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758573 10.318909 6.777139 27 C 4.886595 7.252282 6.584913 10.595250 7.417062 28 C 6.136644 8.537550 7.934975 11.942422 8.798403 29 C 6.574807 8.974373 8.560385 12.966984 9.573350 30 C 5.854583 8.179595 7.946959 12.749744 9.092334 31 C 4.506720 6.814237 6.585727 11.490160 7.752055 32 H 6.804142 8.042607 7.147516 9.022882 7.256884 33 H 5.687866 7.593074 7.199482 11.312900 8.078852 34 H 2.488027 4.243594 3.227800 7.126640 3.828782 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818149 2.734775 2.724681 4.588538 2.160856 38 H 6.861843 5.068293 4.649363 2.673666 3.405601 39 H 6.185301 5.879682 4.636446 2.673585 3.405832 40 H 3.776379 4.027547 2.685849 4.597475 2.150748 41 H 4.924709 7.180029 6.336572 9.862504 6.983310 42 H 7.639926 10.041113 9.638479 13.991997 10.646735 43 H 6.488475 8.720478 8.631211 13.624335 9.850675 44 H 3.342563 5.069280 4.941302 9.816942 6.063109 45 H 2.572012 3.923565 3.506244 8.053313 4.429958 46 H 2.756918 4.791077 4.173841 8.553383 5.068234 47 H 2.695009 4.494722 4.395680 9.426616 5.580989 48 H 3.437686 5.711743 5.399017 10.228891 6.520744 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038051 9.086341 9.047953 7.954694 6.739804 27 C 8.738541 9.656455 9.421635 8.214831 7.122577 28 C 10.120457 11.042321 10.789783 9.564603 8.492860 29 C 10.854586 11.875533 11.751699 10.584789 9.432895 30 C 10.305543 11.423910 11.461389 10.390626 9.153044 31 C 8.942654 10.082198 10.175401 9.153633 7.886724 32 H 8.057356 8.513235 8.222655 7.434726 6.917418 33 H 9.090648 10.065576 10.130624 9.236248 8.169384 34 H 5.154217 6.040922 5.872245 4.756059 3.572893 35 H 6.798318 8.069833 8.394565 7.545691 6.169635 36 H 2.924800 4.245391 5.261256 5.280190 4.283857 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326007 9.129247 8.760771 7.498901 6.507915 42 H 11.933867 12.945204 12.795226 11.608931 10.477280 43 H 11.013747 12.184173 12.307330 11.285668 10.016058 44 H 7.009845 8.170662 8.489943 7.733014 6.498089 45 H 5.365384 6.456661 6.742007 6.029506 4.847034 46 H 6.425017 7.410658 7.279901 6.124873 4.893511 47 H 6.780302 7.933964 8.075650 7.110556 5.798320 48 H 7.825455 8.926261 8.915577 7.805014 6.523227 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532175 5.462014 6.242879 7.012829 7.067971 33 H 3.045908 3.541837 3.909850 3.885634 3.429389 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066189 36 H 7.287319 8.326280 9.605116 10.008579 9.167334 37 H 8.326625 9.165932 10.529947 11.148016 10.475248 38 H 10.060335 10.675467 12.061584 12.863424 12.365193 39 H 8.191127 8.268999 9.570585 10.685174 10.631316 40 H 5.930213 6.197170 7.547898 8.539840 8.353058 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970058 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693908 4.799848 5.516132 5.289566 47 H 4.007517 4.730844 5.656448 5.989887 5.435207 48 H 2.667807 3.178178 3.938529 4.280686 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374549 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969844 4.927912 0.000000 35 H 2.796882 7.125157 4.719165 3.514306 0.000000 36 H 7.806048 8.863860 8.517257 5.284329 5.202042 37 H 9.093750 8.522309 9.255488 5.683283 6.805688 38 H 11.009849 9.281953 10.905801 7.065001 8.938929 39 H 9.467036 7.470009 9.522412 5.036761 8.088365 40 H 7.143057 6.522899 7.582620 2.782093 5.628244 41 H 3.371854 5.124225 4.131584 3.185920 4.516426 42 H 3.388285 7.770981 4.647650 6.937097 6.028659 43 H 2.134573 7.861058 3.941257 6.556686 4.534349 44 H 2.800194 5.165190 2.693361 3.631609 2.579423 45 H 4.099314 4.605134 3.798215 2.526679 3.094746 46 H 4.288232 7.320814 6.178259 2.622831 3.062951 47 H 4.441880 8.546475 6.759159 3.892466 2.514694 48 H 3.111372 7.776532 5.647425 3.724586 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304469 0.000000 38 H 4.709014 2.464095 0.000000 39 H 6.294619 4.960210 4.302439 0.000000 40 H 4.753943 4.298274 4.959764 2.479107 0.000000 41 H 8.256800 8.866060 10.171234 7.448357 5.534997 42 H 11.070793 12.231098 13.937445 11.670287 9.564892 43 H 9.656348 11.097772 13.092259 11.580593 9.260351 44 H 5.955214 7.009432 8.973305 8.261378 6.070358 45 H 4.829196 5.475363 7.278132 6.601162 4.538539 46 H 5.804311 6.860678 8.437835 6.352987 4.008956 47 H 5.388544 6.968578 8.867186 7.527318 5.132947 48 H 6.710730 8.105304 9.917944 8.070458 5.680415 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967392 4.507338 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479083 6.126364 4.755358 4.377984 47 H 4.895802 6.910307 6.019844 4.914844 4.848754 48 H 3.518344 5.183177 4.621491 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864667170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000041 -0.000005 0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2239 1111. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2948 2741. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000006 -0.000002872 -0.000001169 2 9 -0.000001033 -0.000001295 -0.000000242 3 9 0.000000989 0.000002826 0.000000892 4 8 0.000000373 0.000000850 0.000000256 5 7 -0.000002086 0.000000653 0.000000930 6 7 -0.000001985 0.000001456 0.000001156 7 7 -0.000002855 0.000002098 0.000001630 8 7 0.000000556 -0.000000931 -0.000000512 9 7 0.000001224 0.000001281 0.000000101 10 6 -0.000002622 0.000002196 0.000001610 11 6 -0.000002416 0.000001215 0.000001100 12 6 -0.000001390 -0.000000283 0.000000260 13 6 -0.000000035 -0.000000046 0.000000021 14 6 0.000000532 -0.000001087 -0.000000625 15 6 0.000001830 -0.000000891 -0.000000874 16 6 0.000000549 -0.000001541 -0.000000668 17 6 0.000000172 -0.000002590 -0.000001066 18 6 0.000000487 -0.000001439 -0.000000826 19 6 0.000001424 0.000000657 0.000000268 20 6 0.000000626 -0.000000903 -0.000000506 21 6 0.000000191 -0.000001374 -0.000000679 22 6 0.000000222 -0.000000792 -0.000000402 23 6 0.000000869 0.000000282 -0.000000223 24 6 0.000001397 0.000000772 -0.000000267 25 6 0.000001142 0.000000222 -0.000000283 26 6 -0.000000019 0.000000364 0.000000178 27 6 0.000000469 0.000001452 0.000000463 28 6 0.000000509 0.000001802 0.000000564 29 6 0.000000068 0.000001119 0.000000457 30 6 -0.000000457 0.000000074 0.000000126 31 6 -0.000000406 -0.000000306 -0.000000008 32 1 -0.000002783 0.000002911 0.000001945 33 1 -0.000002581 0.000000781 0.000001000 34 1 0.000000496 0.000000551 0.000000060 35 1 0.000000096 -0.000001725 -0.000000738 36 1 0.000000047 -0.000003211 -0.000001334 37 1 -0.000000243 -0.000002229 -0.000000833 38 1 0.000000072 -0.000001257 -0.000000490 39 1 0.000001870 0.000001563 0.000000156 40 1 0.000001527 0.000000591 -0.000000147 41 1 0.000000842 0.000001989 0.000000577 42 1 0.000000094 0.000001439 0.000000565 43 1 -0.000000826 -0.000000490 0.000000021 44 1 -0.000001830 -0.000000886 0.000000118 45 1 -0.000001466 -0.000000556 0.000000162 46 1 0.000002214 -0.000000193 -0.000000687 47 1 0.000002247 -0.000001619 -0.000001270 48 1 0.000001905 -0.000000628 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003211 RMS 0.000001228 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 0.000000040 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= -1.46D-11 DEPred=-2.50D-11 R= 5.82D-01 Trust test= 5.82D-01 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.81873525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85985 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 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-3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.015701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962947 7.948375 6.665674 2 9 0 -2.010536 10.803475 2.889446 3 9 0 2.351594 9.527636 -0.056464 4 8 0 1.107010 8.410756 4.443519 5 7 0 1.133746 11.171717 5.057060 6 7 0 2.183321 10.902747 5.859244 7 7 0 2.699751 12.558022 4.411433 8 7 0 -0.483229 7.355964 6.490847 9 7 0 3.712824 4.223686 12.038433 10 6 0 3.095128 11.758186 5.437201 11 6 0 1.460175 12.154683 4.198880 12 6 0 -0.086828 10.393321 5.138218 13 6 0 -0.044896 9.172989 4.183264 14 6 0 -1.330325 8.308396 4.366563 15 6 0 -1.303921 7.079805 3.447412 16 6 0 -1.463446 7.861294 5.799197 17 6 0 -2.194600 7.256470 8.036337 18 6 0 -0.876033 7.013202 7.769900 19 6 0 2.938068 4.697141 11.319801 20 6 0 0.107409 6.424094 8.696807 21 6 0 -0.143056 6.371244 10.074293 22 6 0 0.779546 5.802763 10.938204 23 6 0 1.975696 5.284848 10.427227 24 6 0 2.242340 5.339662 9.054882 25 6 0 1.310084 5.907236 8.199057 26 6 0 0.061692 9.664237 2.744578 27 6 0 1.175943 9.352365 1.966556 28 6 0 1.266825 9.841247 0.672424 29 6 0 0.287970 10.639827 0.103551 30 6 0 -0.828564 10.956971 0.870724 31 6 0 -0.919295 10.467336 2.162858 32 1 0 4.075983 11.811369 5.887885 33 1 0 0.771420 12.538884 3.458826 34 1 0 0.972243 7.973985 5.304246 35 1 0 -2.195427 8.928852 4.119157 36 1 0 -2.751077 7.052212 8.938981 37 1 0 -1.057157 6.791603 10.479508 38 1 0 0.584279 5.764989 12.003814 39 1 0 3.171266 4.936950 8.667223 40 1 0 1.505705 5.947139 7.133798 41 1 0 1.965952 8.735307 2.374567 42 1 0 0.401513 11.001090 -0.911397 43 1 0 -1.627589 11.577860 0.483137 44 1 0 -0.935381 11.038221 4.904191 45 1 0 -0.170940 10.053483 6.171980 46 1 0 -0.416184 6.479065 3.656003 47 1 0 -2.191957 6.465897 3.611685 48 1 0 -1.283452 7.386406 2.399231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828932 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660077 4.226031 4.800652 0.000000 5 N 5.455316 3.836751 5.507657 2.828437 0.000000 6 N 5.988549 5.139844 6.075759 3.061493 1.348130 7 N 7.641767 5.251827 5.409858 4.442710 2.188846 8 N 2.555487 5.214219 7.457859 2.798749 4.385239 9 N 9.343755 12.639400 13.276723 9.055637 10.181668 10 C 7.261135 5.785355 5.975663 4.018122 2.082180 11 C 6.583472 3.947938 5.079760 3.768496 1.345083 12 C 4.072217 2.987617 5.803450 2.416282 1.449926 13 C 4.022072 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882707 2.440697 3.840188 15 C 3.723439 3.830972 5.624217 2.928523 5.027617 16 C 1.734033 4.174014 7.184706 2.957535 4.272596 17 C 1.716917 6.253447 9.556124 5.014114 5.939961 18 C 2.539502 6.282682 8.831303 4.117089 5.356487 19 C 8.188613 11.525922 12.373239 8.026641 9.186819 20 C 3.984472 7.575626 9.554481 4.799635 6.069683 21 C 4.696574 8.646050 10.900382 6.117834 7.060269 22 C 6.071608 9.877965 11.714468 7.006412 7.971135 23 C 6.755283 10.156940 11.315933 6.806665 8.012666 24 C 6.293545 9.271073 10.028344 5.655552 7.157124 25 C 4.977580 7.949317 9.074452 4.518066 6.133352 26 C 5.240956 2.369173 3.620518 2.355908 2.961312 27 C 6.417422 3.620924 2.346378 2.650797 3.586507 28 C 7.575815 4.072120 1.344007 4.036458 4.583982 29 C 7.802169 3.615401 2.349706 4.947212 5.053265 30 C 6.869403 2.344325 3.607781 4.795260 4.628410 31 C 5.549508 1.353413 4.062899 3.679246 3.617670 32 H 8.066859 6.859461 6.597291 4.739743 3.123489 33 H 6.730687 3.327930 4.890995 4.257192 2.134192 34 H 4.164117 4.768044 5.749230 0.974567 3.211335 35 H 2.834638 2.249575 6.202399 3.358529 4.122317 36 H 2.452737 7.156623 10.634050 6.077800 6.865237 37 H 4.417633 8.637886 11.406672 6.613504 7.306736 38 H 6.770947 10.732712 12.756615 8.026917 8.819979 39 H 7.120635 9.728818 9.891864 5.845354 7.487128 40 H 4.918631 7.345915 8.076841 3.669601 5.634485 41 H 6.582318 4.511638 2.585811 2.263554 3.718121 42 H 8.834630 4.505934 2.589362 5.990215 6.015626 43 H 7.292470 2.556686 4.508712 5.761354 5.358235 44 H 4.094021 2.295705 6.139558 3.359635 2.079056 45 H 3.531362 3.836878 6.740416 2.705417 2.048340 46 H 4.207493 4.672268 5.544077 2.582969 5.136753 47 H 3.481238 4.401037 6.593438 3.918878 5.940889 48 H 4.619421 3.527793 4.881482 3.307977 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482084 6.443348 0.000000 9 N 9.226679 11.342778 7.628483 0.000000 10 C 1.319579 1.359508 5.770127 10.036259 0.000000 11 C 2.201611 1.320761 5.661946 11.376895 2.088952 12 C 2.435769 3.602661 3.348474 10.005735 3.475211 13 C 3.281146 4.363897 2.969622 10.015975 4.256213 14 C 4.615676 5.856864 2.477353 10.048672 5.712438 15 C 5.709000 6.853437 3.164222 10.350401 6.722956 16 C 4.748995 6.427858 1.301753 8.885608 6.008111 17 C 6.099283 8.074717 2.308079 7.753207 7.416345 18 C 5.304602 7.403415 1.381215 6.859985 6.612599 19 C 8.300413 10.467845 6.487943 1.157947 9.191735 20 C 5.693813 7.918948 2.466475 5.385840 6.928494 21 C 6.611595 8.855832 3.731820 4.830907 7.810736 22 C 7.333230 9.587464 4.877092 3.508291 8.431490 23 C 7.243643 9.466419 5.082413 2.596087 8.249702 24 C 6.415878 8.595089 4.250703 3.508462 7.417028 25 C 5.585015 7.778832 2.869280 4.832009 6.711769 26 C 3.966908 4.255791 4.433914 11.371285 4.564710 27 C 4.309467 4.309948 5.216098 11.583688 4.638601 28 C 5.373067 4.838836 6.564553 12.912245 5.451646 29 C 6.065434 5.296604 7.223299 13.976334 6.130146 30 C 5.827497 5.248714 6.683733 13.808659 6.073715 31 C 4.845522 4.746004 5.348110 12.568480 5.338840 32 H 2.099663 2.152073 6.403171 9.774152 1.080750 33 H 3.229925 2.150881 6.134326 12.304635 3.150092 34 H 3.217511 4.979437 1.976960 8.180759 4.341024 35 H 5.108581 6.100743 3.321220 10.943534 6.142666 36 H 6.975649 8.973525 3.350934 7.706438 8.281713 37 H 6.982051 9.175373 4.069067 5.637124 8.205685 38 H 8.167572 10.405036 5.836401 3.487779 9.238137 39 H 6.667197 8.741557 4.893218 3.488136 7.547721 40 H 5.161560 7.248503 2.520721 5.647753 6.258832 41 H 4.109503 4.393226 4.984459 10.807247 4.448883 42 H 7.001864 6.003205 8.298369 14.986531 6.937828 43 H 6.624299 5.926052 7.431456 14.701318 6.846847 44 H 3.264472 3.970741 4.034964 10.906013 4.128856 45 H 2.522220 4.196797 2.734192 9.137036 3.756742 46 H 5.583964 6.872659 2.968129 9.612523 6.585673 47 H 6.624215 7.853815 3.464325 10.531099 7.700267 48 H 6.029499 6.830848 4.169245 11.308395 6.893017 11 12 13 14 15 11 C 0.000000 12 C 2.525464 0.000000 13 C 3.340057 1.550130 0.000000 14 C 4.754885 2.547283 1.559952 0.000000 15 C 5.827463 3.914017 2.551087 1.534592 0.000000 16 C 5.435233 2.956879 2.518744 1.506673 2.483359 17 C 7.216366 4.762524 4.810451 3.914174 4.677901 18 C 6.681681 4.355892 4.268422 3.669688 4.344125 19 C 10.416650 8.933556 8.936523 8.922323 9.254516 20 C 7.409519 5.334422 5.286936 4.936465 5.475214 21 C 8.398749 6.367504 6.524081 6.143317 6.765000 22 C 9.285938 7.447394 7.593902 7.342767 7.879318 23 C 9.287233 7.637023 7.628074 7.536794 7.918054 24 C 8.404585 6.804759 6.607458 6.599822 6.859139 25 C 7.419875 5.607590 5.350487 5.236921 5.548520 26 C 3.205163 2.506618 1.523976 2.531176 3.006354 27 C 3.594029 3.568979 2.537009 3.623711 3.675213 28 C 4.221998 4.698986 3.806990 4.768803 4.683466 29 C 4.521126 5.054612 4.348157 5.121301 5.137050 30 C 4.213011 4.367994 3.843130 4.414477 4.679498 31 C 3.557303 3.090509 2.553811 3.112280 3.643266 32 H 3.132580 4.461149 5.181546 6.619170 7.568816 33 H 1.081515 2.856639 3.538422 4.810234 5.840267 34 H 4.351798 2.646202 1.931006 2.508565 3.070556 35 H 4.876040 2.762127 2.165293 1.092967 2.159861 36 H 8.138698 5.719007 5.868386 4.950105 5.679116 37 H 8.633994 6.514851 6.807228 6.304234 7.042324 38 H 10.124839 8.307121 8.554024 8.274191 8.860365 39 H 8.659653 7.269184 6.956552 7.080017 7.201775 40 H 6.866544 5.127089 4.638547 4.612612 4.771412 41 H 3.908460 3.821083 2.739792 3.875015 3.818868 42 H 5.344762 6.099648 5.431096 6.173065 6.106079 43 H 4.865568 5.044487 4.688204 5.085151 5.396683 44 H 2.735440 1.091195 2.189015 2.810155 4.234039 45 H 3.311902 1.091434 2.178565 2.765689 4.189234 46 H 6.002339 4.198433 2.770034 2.164948 1.092005 47 H 6.785658 4.710259 3.502132 2.169575 1.092006 48 H 5.788151 4.239752 2.812237 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737070 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474233 4.227894 0.000000 21 C 4.715943 3.024190 2.501918 3.721187 1.401069 22 C 5.973103 4.402232 3.774157 2.455042 2.421091 23 C 6.315412 5.195673 4.263913 1.438140 2.789754 24 C 5.539942 4.939436 3.765125 2.454940 2.421186 25 C 4.155736 3.758953 2.487257 3.722056 1.400473 26 C 3.861004 6.236257 5.758574 10.318916 6.777142 27 C 4.886594 7.252280 6.584913 10.595253 7.417062 28 C 6.136643 8.537549 7.934975 11.942424 8.798403 29 C 6.574807 8.974372 8.560386 12.966989 9.573352 30 C 5.854583 8.179594 7.946961 12.749753 9.092337 31 C 4.506720 6.814236 6.585729 11.490170 7.752059 32 H 6.804133 8.042584 7.147506 9.022903 7.256883 33 H 5.687865 7.593074 7.199487 11.312923 8.078862 34 H 2.488023 4.243589 3.227798 7.126646 3.828783 35 H 2.120851 4.259243 4.328791 9.803540 5.703660 36 H 3.488674 1.079887 2.209992 6.601593 2.936686 37 H 4.818154 2.734769 2.724681 4.588539 2.160856 38 H 6.861847 5.068290 4.649363 2.673666 3.405601 39 H 6.185298 5.879686 4.636447 2.673585 3.405832 40 H 3.776374 4.027553 2.685850 4.597475 2.150748 41 H 4.924709 7.180027 6.336571 9.862505 6.983309 42 H 7.639926 10.041112 9.638480 13.992001 10.646736 43 H 6.488475 8.720478 8.631213 13.624345 9.850680 44 H 3.342568 5.069281 4.941315 9.816973 6.063128 45 H 2.572009 3.923558 3.506253 8.053346 4.429977 46 H 2.756918 4.791080 4.173837 8.553366 5.068223 47 H 2.695009 4.494726 4.395674 9.426595 5.580977 48 H 3.437686 5.711745 5.399014 10.228878 6.520737 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386967 0.000000 26 C 8.038063 9.086353 9.047959 7.954691 6.739799 27 C 8.738549 9.656463 9.421637 8.214825 7.122568 28 C 10.120466 11.042329 10.789784 9.564596 8.492851 29 C 10.854597 11.875544 11.751702 10.584783 9.432887 30 C 10.305557 11.423924 11.461396 10.390623 9.153038 31 C 8.942669 10.082213 10.175409 9.153632 7.886720 32 H 8.057373 8.513258 8.222670 7.434722 6.917405 33 H 9.090680 10.065610 10.130643 9.236246 8.169377 34 H 5.154224 6.040930 5.872249 4.756057 3.572887 35 H 6.798325 8.069839 8.394568 7.545689 6.169631 36 H 2.924794 4.245388 5.261258 5.280196 4.283864 37 H 1.084657 2.135811 3.386922 3.876128 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326013 9.129253 8.760770 7.498893 6.507905 42 H 11.933877 12.945214 12.795229 11.608925 10.477272 43 H 11.013762 12.184190 12.307339 11.285666 10.016053 44 H 7.009880 8.170699 8.489971 7.733028 6.498098 45 H 5.365418 6.456698 6.742036 6.029523 4.847044 46 H 6.425004 7.410642 7.279885 6.124858 4.893499 47 H 6.780285 7.933944 8.075631 7.110541 5.798308 48 H 7.825448 8.926251 8.915565 7.805002 6.523217 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532186 5.462028 6.242899 7.012851 7.067990 33 H 3.045892 3.541809 3.909822 3.885616 3.429383 34 H 3.199680 3.616849 5.002721 5.884060 5.638903 35 H 2.743145 4.022336 4.969871 5.021931 4.066190 36 H 7.287316 8.326277 9.605114 10.008577 9.167332 37 H 8.326643 9.165947 10.529962 11.148034 10.475269 38 H 10.060352 10.675480 12.061598 12.863441 12.365213 39 H 8.191118 8.268987 9.570571 10.685162 10.631307 40 H 5.930198 6.197152 7.547880 8.539822 8.353043 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991177 4.918364 4.970055 4.035699 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347295 3.693907 4.799846 5.516129 5.289563 47 H 4.007517 4.730846 5.656449 5.989886 5.435205 48 H 2.667807 3.178180 3.938530 4.280685 3.910523 31 32 33 34 35 31 C 0.000000 32 H 6.374563 0.000000 33 H 2.971424 4.165303 0.000000 34 H 4.434302 4.969844 4.927901 0.000000 35 H 2.796883 7.125158 4.719169 3.514305 0.000000 36 H 7.806045 8.863831 8.517256 5.284324 5.202040 37 H 9.093772 8.522333 9.255534 5.683294 6.805699 38 H 11.009870 9.281987 10.905847 7.065012 8.938937 39 H 9.467029 7.469997 9.522398 5.036755 8.088360 40 H 7.143042 6.522869 7.582592 2.782076 5.628236 41 H 3.371854 5.124235 4.131552 3.185919 4.516428 42 H 3.388285 7.771006 4.647633 6.937097 6.028661 43 H 2.134574 7.861079 3.941260 6.556686 4.534350 44 H 2.800192 5.165189 2.693369 3.631613 2.579425 45 H 4.099313 4.605130 3.798219 2.526686 3.094741 46 H 4.288229 7.320815 6.178243 2.622827 3.062951 47 H 4.441879 8.546475 6.759153 3.892462 2.514694 48 H 3.111369 7.776538 5.647413 3.724583 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304453 0.000000 38 H 4.709007 2.464095 0.000000 39 H 6.294627 4.960209 4.302440 0.000000 40 H 4.753953 4.298274 4.959764 2.479107 0.000000 41 H 8.256797 8.866072 10.171244 7.448343 5.534978 42 H 11.070791 12.231117 13.937462 11.670274 9.564875 43 H 9.656346 11.097796 13.092281 11.580585 9.260337 44 H 5.955213 7.009476 8.973349 8.261384 6.070351 45 H 4.829185 5.475403 7.278175 6.601173 4.538534 46 H 5.804316 6.860667 8.437819 6.352972 4.008948 47 H 5.388550 6.968561 8.867164 7.527304 5.132942 48 H 6.710733 8.105299 9.917934 8.070444 5.680405 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485548 5.967389 4.507336 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522396 6.479080 6.126360 4.755359 4.377984 47 H 4.895804 6.910307 6.019842 4.914846 4.848752 48 H 3.518348 5.183176 4.621486 4.442041 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722452 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8862698087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000040 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2198. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2583 2510. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1008. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3027 2461. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000221 -0.000002970 -0.000001261 2 9 -0.000000970 -0.000001291 -0.000000285 3 9 0.000000986 0.000002819 0.000000866 4 8 0.000000459 0.000000839 0.000000229 5 7 -0.000002044 0.000000920 0.000000688 6 7 -0.000001991 0.000001283 0.000001076 7 7 -0.000003062 0.000002107 0.000001635 8 7 0.000000639 -0.000000762 -0.000000599 9 7 0.000001288 0.000001319 0.000000163 10 6 -0.000002434 0.000002241 0.000001655 11 6 -0.000002618 0.000001083 0.000001275 12 6 -0.000001254 -0.000000298 0.000000220 13 6 -0.000000244 -0.000000049 0.000000082 14 6 0.000000670 -0.000000980 -0.000000481 15 6 0.000001743 -0.000000897 -0.000000818 16 6 0.000000205 -0.000001528 -0.000000804 17 6 0.000000098 -0.000002614 -0.000001138 18 6 0.000000411 -0.000001506 -0.000000584 19 6 0.000001053 0.000000812 -0.000000077 20 6 0.000000590 -0.000000883 -0.000000450 21 6 0.000000257 -0.000001432 -0.000000621 22 6 0.000000485 -0.000000825 -0.000000532 23 6 0.000000969 0.000000241 -0.000000141 24 6 0.000001280 0.000000748 -0.000000033 25 6 0.000001334 0.000000096 -0.000000197 26 6 0.000000023 0.000000396 0.000000085 27 6 0.000000486 0.000001386 0.000000482 28 6 0.000000501 0.000001773 0.000000600 29 6 0.000000080 0.000001169 0.000000420 30 6 -0.000000448 0.000000060 0.000000208 31 6 -0.000000511 -0.000000274 -0.000000025 32 1 -0.000002729 0.000002886 0.000001946 33 1 -0.000002484 0.000000799 0.000001087 34 1 0.000000487 0.000000543 0.000000074 35 1 0.000000133 -0.000001733 -0.000000730 36 1 0.000000060 -0.000003249 -0.000001306 37 1 -0.000000259 -0.000002165 -0.000000821 38 1 0.000000081 -0.000001194 -0.000000528 39 1 0.000001801 0.000001561 0.000000153 40 1 0.000001502 0.000000549 -0.000000228 41 1 0.000000821 0.000001981 0.000000579 42 1 0.000000111 0.000001447 0.000000563 43 1 -0.000000821 -0.000000474 0.000000038 44 1 -0.000001848 -0.000000904 0.000000119 45 1 -0.000001480 -0.000000561 0.000000201 46 1 0.000002240 -0.000000200 -0.000000697 47 1 0.000002261 -0.000001628 -0.000001281 48 1 0.000001922 -0.000000642 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003249 RMS 0.000001227 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 0.000000056 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= 5.18D-11 DEPred=-1.02D-11 R=-5.10D+00 Trust test=-5.10D+00 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-7.72405472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023885D-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 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85985 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08177 -0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10521 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 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D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11661 D88 0.01579 0.00000 0.00000 0.00000 0.00000 0.01580 D89 3.13865 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00620 -0.00000 0.00000 0.00000 0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D100 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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=-3.245647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962965 7.948313 6.665647 2 9 0 -2.010525 10.803492 2.889467 3 9 0 2.351587 9.527648 -0.056468 4 8 0 1.107007 8.410731 4.443506 5 7 0 1.133756 11.171695 5.057069 6 7 0 2.183348 10.902702 5.859224 7 7 0 2.699745 12.558020 4.411451 8 7 0 -0.483233 7.355958 6.490839 9 7 0 3.712840 4.223764 12.038458 10 6 0 3.095145 11.758155 5.437187 11 6 0 1.460165 12.154686 4.198912 12 6 0 -0.086816 10.393297 5.138229 13 6 0 -0.044894 9.172975 4.183263 14 6 0 -1.330329 8.308389 4.366554 15 6 0 -1.303935 7.079806 3.447391 16 6 0 -1.463453 7.861272 5.799184 17 6 0 -2.194617 7.256416 8.036312 18 6 0 -0.876042 7.013179 7.769886 19 6 0 2.938078 4.697200 11.319818 20 6 0 0.107404 6.424091 8.696801 21 6 0 -0.143047 6.371287 10.074291 22 6 0 0.779561 5.802825 10.938210 23 6 0 1.975700 5.284885 10.427236 24 6 0 2.242330 5.339653 9.054886 25 6 0 1.310070 5.907207 8.199054 26 6 0 0.061694 9.664238 2.744581 27 6 0 1.175940 9.352365 1.966553 28 6 0 1.266822 9.841260 0.672427 29 6 0 0.287973 10.639855 0.103565 30 6 0 -0.828556 10.957000 0.870744 31 6 0 -0.919288 10.467352 2.162872 32 1 0 4.076010 11.811325 5.887852 33 1 0 0.771395 12.538908 3.458883 34 1 0 0.972243 7.973962 5.304234 35 1 0 -2.195426 8.928853 4.119155 36 1 0 -2.751097 7.052136 8.938950 37 1 0 -1.057139 6.791670 10.479502 38 1 0 0.584307 5.765088 12.003823 39 1 0 3.171249 4.936921 8.667230 40 1 0 1.505679 5.947076 7.133791 41 1 0 1.965945 8.735296 2.374556 42 1 0 0.401518 11.001129 -0.911380 43 1 0 -1.627576 11.577901 0.483166 44 1 0 -0.935370 11.038201 4.904215 45 1 0 -0.170921 10.053448 6.171989 46 1 0 -0.416201 6.479059 3.655975 47 1 0 -2.191975 6.465902 3.611659 48 1 0 -1.283464 7.386417 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828946 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660087 4.226032 4.800651 0.000000 5 N 5.455349 3.836740 5.507655 2.828444 0.000000 6 N 5.988595 5.139832 6.075730 3.061485 1.348130 7 N 7.641799 5.251805 5.409868 4.442730 2.188846 8 N 2.555487 5.214211 7.457860 2.798747 4.385225 9 N 9.343754 12.639373 13.276725 9.055626 10.181611 10 C 7.261178 5.785337 5.975641 4.018127 2.082180 11 C 6.583497 3.947919 5.079786 3.768520 1.345083 12 C 4.072245 2.987616 5.803451 2.416283 1.449926 13 C 4.022085 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978254 5.882706 2.440696 3.840188 15 C 3.723420 3.830977 5.624215 2.928522 5.027618 16 C 1.734033 4.174015 7.184706 2.957538 4.272602 17 C 1.716917 6.253451 9.556127 5.014122 5.939980 18 C 2.539502 6.282676 8.831306 4.117091 5.356483 19 C 8.188611 11.525897 12.373241 8.026631 9.186767 20 C 3.984471 7.575613 9.554484 4.799632 6.069662 21 C 4.696574 8.646018 10.900372 6.117820 7.060217 22 C 6.071608 9.877931 11.714458 7.006396 7.971075 23 C 6.755281 10.156918 11.315935 6.806657 8.012621 24 C 6.293542 9.271068 10.028361 5.655556 7.157108 25 C 4.977578 7.949319 9.074469 4.518076 6.133350 26 C 5.240965 2.369173 3.620518 2.355908 2.961307 27 C 6.417427 3.620924 2.346378 2.650796 3.586506 28 C 7.575819 4.072120 1.344007 4.036458 4.583978 29 C 7.802174 3.615401 2.349706 4.947211 5.053257 30 C 6.869410 2.344324 3.607781 4.795260 4.628399 31 C 5.549518 1.353413 4.062898 3.679246 3.617660 32 H 8.066907 6.859442 6.597254 4.739742 3.123490 33 H 6.730702 3.327910 4.891052 4.257225 2.134192 34 H 4.164128 4.768044 5.749231 0.974567 3.211335 35 H 2.834641 2.249576 6.202396 3.358529 4.122314 36 H 2.452739 7.156630 10.634053 6.077809 6.865263 37 H 4.417634 8.637841 11.406650 6.613481 7.306669 38 H 6.770948 10.732668 12.756597 8.026895 8.819903 39 H 7.120632 9.728823 9.891893 5.845366 7.487126 40 H 4.918627 7.345935 8.076873 3.669628 5.634514 41 H 6.582321 4.511638 2.585811 2.263552 3.718125 42 H 8.834634 4.505934 2.589361 5.990215 6.015617 43 H 7.292478 2.556685 4.508712 5.761354 5.358222 44 H 4.094043 2.295704 6.139563 3.359635 2.079054 45 H 3.531402 3.836881 6.740415 2.705415 2.048342 46 H 4.207474 4.672272 5.544077 2.582968 5.136756 47 H 3.481208 4.401042 6.593436 3.918878 5.940890 48 H 4.619405 3.527799 4.881479 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443342 0.000000 9 N 9.226618 11.342725 7.628481 0.000000 10 C 1.319579 1.359508 5.770122 10.036202 0.000000 11 C 2.201611 1.320761 5.661936 11.376842 2.088952 12 C 2.435770 3.602660 3.348452 10.005682 3.475211 13 C 3.281138 4.363903 2.969613 10.015955 4.256211 14 C 4.615674 5.856866 2.477354 10.048672 5.712439 15 C 5.708994 6.853444 3.164236 10.350431 6.722956 16 C 4.749006 6.427867 1.301753 8.885607 6.008124 17 C 6.099319 8.074739 2.308079 7.753205 7.416380 18 C 5.304610 7.403418 1.381215 6.859983 6.612609 19 C 8.300359 10.467800 6.487942 1.157946 9.191686 20 C 5.693799 7.918937 2.466475 5.385839 6.928486 21 C 6.611553 8.855784 3.731814 4.830907 7.810696 22 C 7.333176 9.587406 4.877087 3.508290 8.431437 23 C 7.243599 9.466383 5.082412 2.596086 8.249665 24 C 6.415859 8.595089 4.250708 3.508462 7.417021 25 C 5.585015 7.778846 2.869288 4.832008 6.711780 26 C 3.966889 4.255789 4.433909 11.371269 4.564695 27 C 4.309443 4.309957 5.216096 11.583681 4.638585 28 C 5.373039 4.838838 6.564552 12.912239 5.451623 29 C 6.065406 5.296592 7.223297 13.976323 6.130117 30 C 5.827474 5.248693 6.683729 13.808641 6.073688 31 C 4.845503 4.745988 5.348104 12.568460 5.338819 32 H 2.099663 2.152073 6.403170 9.774094 1.080750 33 H 3.229925 2.150880 6.134315 12.304585 3.150092 34 H 3.217500 4.979449 1.976960 8.180747 4.341026 35 H 5.108580 6.100738 3.321218 10.943528 6.142663 36 H 6.975695 8.973555 3.350934 7.706433 8.281757 37 H 6.981999 9.175305 4.069056 5.637125 8.205631 38 H 8.167503 10.404957 5.836394 3.487778 9.238066 39 H 6.667188 8.741575 4.893225 3.488135 7.547729 40 H 5.161588 7.248553 2.520735 5.647753 6.258874 41 H 4.109480 4.393248 4.984459 10.807246 4.448874 42 H 7.001834 6.003190 8.298368 14.986521 6.937797 43 H 6.624276 5.926024 7.431451 14.701297 6.846818 44 H 3.264476 3.970734 4.034937 10.905953 4.128855 45 H 2.522229 4.196797 2.734165 9.136973 3.756747 46 H 5.583958 6.872673 2.968148 9.612562 6.585676 47 H 6.624213 7.853820 3.464344 10.531142 7.700268 48 H 6.029488 6.830852 4.169257 11.308424 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754888 2.547282 1.559951 0.000000 15 C 5.827472 3.914017 2.551087 1.534592 0.000000 16 C 5.435238 2.956880 2.518745 1.506673 2.483358 17 C 7.216379 4.762534 4.810457 3.914174 4.677895 18 C 6.681677 4.355880 4.268418 3.669688 4.344133 19 C 10.416603 8.933507 8.936504 8.922323 9.254545 20 C 7.409500 5.334394 5.286927 4.936466 5.475231 21 C 8.398695 6.367452 6.524057 6.143311 6.765018 22 C 9.285876 7.447337 7.593876 7.342761 7.879341 23 C 9.287194 7.636979 7.628057 7.536794 7.918080 24 C 8.404579 6.804737 6.607456 6.599829 6.859164 25 C 7.419882 5.607579 5.350491 5.236930 5.548541 26 C 3.205172 2.506618 1.523976 2.531176 3.006355 27 C 3.594052 3.568980 2.537009 3.623710 3.675211 28 C 4.222016 4.698987 3.806990 4.768802 4.683465 29 C 4.521130 5.054612 4.348158 5.121301 5.137051 30 C 4.213004 4.367994 3.843130 4.414477 4.679501 31 C 3.557296 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181541 6.619170 7.568813 33 H 1.081515 2.856638 3.538440 4.810240 5.840284 34 H 4.351811 2.646195 1.931004 2.508569 3.070564 35 H 4.876034 2.762127 2.165293 1.092967 2.159861 36 H 8.138716 5.719023 5.868394 4.950106 5.679108 37 H 8.633920 6.514786 6.807194 6.304221 7.042337 38 H 10.124758 8.307052 8.553991 8.274182 8.860388 39 H 8.659666 7.269173 6.956558 7.080029 7.201802 40 H 6.866586 5.127104 4.638569 4.612628 4.771431 41 H 3.908493 3.821084 2.739791 3.875013 3.818865 42 H 5.344765 6.099648 5.431097 6.173065 6.106081 43 H 4.865552 5.044486 4.688204 5.085152 5.396687 44 H 2.735431 1.091195 2.189014 2.810150 4.234036 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002356 4.198432 2.770034 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401068 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400474 26 C 3.861005 6.236262 5.758572 10.318902 6.777136 27 C 4.886595 7.252284 6.584913 10.595247 7.417061 28 C 6.136644 8.537552 7.934975 11.942420 8.798403 29 C 6.574808 8.974375 8.560385 12.966979 9.573348 30 C 5.854584 8.179597 7.946958 12.749737 9.092330 31 C 4.506720 6.814240 6.585725 11.490152 7.752051 32 H 6.804148 8.042626 7.147522 9.022855 7.256881 33 H 5.687867 7.593076 7.199477 11.312878 8.078841 34 H 2.488030 4.243598 3.227801 7.126635 3.828781 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673666 3.405600 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027543 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336573 9.862504 6.983311 42 H 7.639927 10.041115 9.638479 13.991993 10.646733 43 H 6.488475 8.720480 8.631209 13.624326 9.850671 44 H 3.342561 5.069283 4.941294 9.816917 6.063094 45 H 2.572014 3.923574 3.506238 8.053286 4.429942 46 H 2.756918 4.791075 4.173847 8.553403 5.068246 47 H 2.695008 4.494716 4.395685 9.426636 5.581001 48 H 3.437686 5.711741 5.399021 10.228905 6.520752 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038041 9.086330 9.047947 7.954694 6.739807 27 C 8.738534 9.656447 9.421633 8.214835 7.122581 28 C 10.120450 11.042314 10.789781 9.564607 8.492865 29 C 10.854578 11.875524 11.751695 10.584792 9.432899 30 C 10.305532 11.423898 11.461383 10.390627 9.153047 31 C 8.942642 10.082185 10.175394 9.153632 7.886726 32 H 8.057340 8.513211 8.222635 7.434718 6.917419 33 H 9.090621 10.065546 10.130605 9.236243 8.169385 34 H 5.154211 6.040915 5.872241 4.756059 3.572896 35 H 6.798312 8.069827 8.394563 7.545693 6.169637 36 H 2.924805 4.245394 5.261253 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326002 9.129242 8.760770 7.498906 6.507921 42 H 11.933858 12.945195 12.795222 11.608935 10.477285 43 H 11.013734 12.184160 12.307322 11.285668 10.016060 44 H 7.009818 8.170633 8.489920 7.733000 6.498081 45 H 5.365357 6.456631 6.741981 6.029490 4.847024 46 H 6.425030 7.410674 7.279919 6.124890 4.893526 47 H 6.780316 7.933981 8.075668 7.110571 5.798332 48 H 7.825463 8.926271 8.915590 7.805027 6.523238 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462003 6.242865 7.012813 7.067957 33 H 3.045920 3.541858 3.909871 3.885648 3.429394 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969869 5.021929 4.066189 36 H 7.287322 8.326282 9.605118 10.008582 9.167337 37 H 8.326610 9.165920 10.529935 11.148001 10.475231 38 H 10.060321 10.675457 12.061574 12.863410 12.365177 39 H 8.191132 8.269007 9.570594 10.685182 10.631322 40 H 5.930224 6.197182 7.547910 8.539852 8.353069 41 H 2.150819 1.082288 2.146898 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693907 4.799847 5.516132 5.289566 47 H 4.007518 4.730844 5.656448 5.989887 5.435208 48 H 2.667808 3.178178 3.938529 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374539 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969842 4.927920 0.000000 35 H 2.796882 7.125156 4.719162 3.514307 0.000000 36 H 7.806052 8.863885 8.517262 5.284334 5.202043 37 H 9.093732 8.522289 9.255451 5.683274 6.805678 38 H 11.009832 9.281922 10.905762 7.064992 8.938921 39 H 9.467040 7.470005 9.522415 5.036764 8.088369 40 H 7.143066 6.522913 7.582636 2.782104 5.628250 41 H 3.371854 5.124215 4.131607 3.185920 4.516426 42 H 3.388285 7.770963 4.647663 6.937098 6.028659 43 H 2.134573 7.861044 3.941255 6.556686 4.534349 44 H 2.800194 5.165190 2.693354 3.631606 2.579420 45 H 4.099315 4.605137 3.798212 2.526675 3.094747 46 H 4.288232 7.320813 6.178269 2.622836 3.062951 47 H 4.441881 8.546475 6.759164 3.892471 2.514695 48 H 3.111373 7.776528 5.647434 3.724590 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304482 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298274 4.959765 2.479107 0.000000 41 H 8.256802 8.866051 10.171226 7.448367 5.535010 42 H 11.070796 12.231084 13.937432 11.670296 9.564904 43 H 9.656351 11.097753 13.092240 11.580598 9.260361 44 H 5.955221 7.009399 8.973270 8.261369 6.070361 45 H 4.829208 5.475331 7.278097 6.601150 4.538540 46 H 5.804307 6.860688 8.437852 6.353005 4.008969 47 H 5.388536 6.968590 8.867204 7.527334 5.132956 48 H 6.710726 8.105308 9.917954 8.070473 5.680427 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552386 7.169372 6.067001 1.778024 0.000000 46 H 3.522394 6.479083 6.126364 4.755356 4.377984 47 H 4.895801 6.910308 6.019846 4.914841 4.848755 48 H 3.518343 5.183178 4.621492 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866599237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000076 -0.000009 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000096 -0.000002836 -0.000001105 2 9 -0.000001048 -0.000001322 -0.000000240 3 9 0.000001056 0.000002807 0.000000855 4 8 0.000000311 0.000000836 0.000000282 5 7 -0.000001934 0.000000439 0.000001170 6 7 -0.000002077 0.000001617 0.000001137 7 7 -0.000002556 0.000002220 0.000001629 8 7 0.000000512 -0.000000935 -0.000000660 9 7 0.000001332 0.000001177 0.000000200 10 6 -0.000002810 0.000002065 0.000001610 11 6 -0.000002376 0.000001254 0.000000977 12 6 -0.000001590 -0.000000207 0.000000330 13 6 0.000000128 0.000000012 -0.000000173 14 6 0.000000317 -0.000001237 -0.000000704 15 6 0.000001913 -0.000000840 -0.000000916 16 6 0.000000803 -0.000001517 -0.000000560 17 6 0.000000089 -0.000002516 -0.000001024 18 6 0.000000458 -0.000001402 -0.000000944 19 6 0.000000933 0.000001006 -0.000000186 20 6 0.000000705 -0.000000926 -0.000000615 21 6 0.000000156 -0.000001341 -0.000000427 22 6 0.000000507 -0.000000984 -0.000000405 23 6 0.000001061 0.000000151 -0.000000060 24 6 0.000001482 0.000000720 0.000000131 25 6 0.000001179 0.000000214 -0.000000390 26 6 -0.000000061 0.000000365 0.000000184 27 6 0.000000297 0.000001550 0.000000542 28 6 0.000000543 0.000001780 0.000000641 29 6 0.000000039 0.000001096 0.000000424 30 6 -0.000000532 0.000000121 0.000000123 31 6 -0.000000206 -0.000000453 0.000000125 32 1 -0.000002827 0.000002931 0.000001923 33 1 -0.000002674 0.000000793 0.000000917 34 1 0.000000530 0.000000558 0.000000070 35 1 0.000000100 -0.000001767 -0.000000738 36 1 0.000000016 -0.000003215 -0.000001345 37 1 -0.000000278 -0.000002257 -0.000000861 38 1 0.000000031 -0.000001257 -0.000000568 39 1 0.000001813 0.000001603 0.000000115 40 1 0.000001514 0.000000616 -0.000000139 41 1 0.000000860 0.000001985 0.000000550 42 1 0.000000086 0.000001448 0.000000538 43 1 -0.000000827 -0.000000482 -0.000000009 44 1 -0.000001777 -0.000000899 0.000000181 45 1 -0.000001428 -0.000000534 0.000000091 46 1 0.000002190 -0.000000209 -0.000000690 47 1 0.000002246 -0.000001607 -0.000001270 48 1 0.000001890 -0.000000621 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003215 RMS 0.000001232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000083 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -1.32D-11 DEPred=-3.25D-11 R= 4.06D-01 Trust test= 4.06D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.48626204D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43311 0.56689 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 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0.00000 0.00000 0.00000 3.14089 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 0.00000 0.00000 -0.00000 0.00000 -3.13383 D99 3.13783 0.00000 0.00000 0.00000 0.00000 3.13784 D100 0.00420 -0.00000 -0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 -0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 -0.00000 0.00000 0.02611 D103 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 -0.00000 0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 -0.00000 0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.986022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962956 7.948346 6.665662 2 9 0 -2.010532 10.803483 2.889455 3 9 0 2.351590 9.527641 -0.056466 4 8 0 1.107008 8.410745 4.443513 5 7 0 1.133750 11.171707 5.057065 6 7 0 2.183332 10.902726 5.859238 7 7 0 2.699752 12.558018 4.411443 8 7 0 -0.483231 7.355962 6.490844 9 7 0 3.712832 4.223724 12.038444 10 6 0 3.095136 11.758169 5.437198 11 6 0 1.460173 12.154682 4.198895 12 6 0 -0.086823 10.393311 5.138222 13 6 0 -0.044896 9.172983 4.183263 14 6 0 -1.330327 8.308393 4.366559 15 6 0 -1.303928 7.079806 3.447402 16 6 0 -1.463449 7.861284 5.799191 17 6 0 -2.194608 7.256445 8.036325 18 6 0 -0.876037 7.013192 7.769893 19 6 0 2.938073 4.697170 11.319808 20 6 0 0.107407 6.424093 8.696805 21 6 0 -0.143053 6.371262 10.074292 22 6 0 0.779553 5.802790 10.938207 23 6 0 1.975698 5.284866 10.427231 24 6 0 2.242337 5.339661 9.054884 25 6 0 1.310079 5.907225 8.199056 26 6 0 0.061692 9.664238 2.744579 27 6 0 1.175941 9.352365 1.966555 28 6 0 1.266823 9.841253 0.672425 29 6 0 0.287971 10.639839 0.103557 30 6 0 -0.828561 10.956984 0.870733 31 6 0 -0.919293 10.467343 2.162864 32 1 0 4.075995 11.811345 5.887875 33 1 0 0.771413 12.538893 3.458850 34 1 0 0.972243 7.973976 5.304240 35 1 0 -2.195427 8.928853 4.119157 36 1 0 -2.751087 7.052176 8.938966 37 1 0 -1.057150 6.791630 10.479505 38 1 0 0.584291 5.765031 12.003818 39 1 0 3.171260 4.936941 8.667226 40 1 0 1.505695 5.947114 7.133795 41 1 0 1.965948 8.735302 2.374562 42 1 0 0.401514 11.001107 -0.911390 43 1 0 -1.627584 11.577879 0.483150 44 1 0 -0.935375 11.038213 4.904200 45 1 0 -0.170933 10.053468 6.171983 46 1 0 -0.416193 6.479063 3.655990 47 1 0 -2.191966 6.465900 3.611673 48 1 0 -1.283459 7.386411 2.399223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828939 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660082 4.226031 4.800651 0.000000 5 N 5.455331 3.836747 5.507657 2.828439 0.000000 6 N 5.988569 5.139840 6.075749 3.061489 1.348130 7 N 7.641782 5.251819 5.409862 4.442717 2.188846 8 N 2.555487 5.214216 7.457859 2.798748 4.385231 9 N 9.343754 12.639388 13.276723 9.055631 10.181640 10 C 7.261154 5.785349 5.975656 4.018123 2.082180 11 C 6.583485 3.947932 5.079770 3.768505 1.345083 12 C 4.072231 2.987616 5.803451 2.416282 1.449926 13 C 4.022078 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882707 2.440696 3.840188 15 C 3.723430 3.830974 5.624216 2.928523 5.027618 16 C 1.734033 4.174014 7.184706 2.957536 4.272598 17 C 1.716917 6.253450 9.556125 5.014118 5.939970 18 C 2.539502 6.282679 8.831304 4.117090 5.356485 19 C 8.188612 11.525910 12.373239 8.026636 9.186793 20 C 3.984472 7.575621 9.554482 4.799633 6.069672 21 C 4.696574 8.646036 10.900378 6.117828 7.060245 22 C 6.071608 9.877950 11.714463 7.006405 7.971107 23 C 6.755282 10.156930 11.315933 6.806661 8.012644 24 C 6.293544 9.271071 10.028351 5.655553 7.157114 25 C 4.977579 7.949318 9.074459 4.518070 6.133348 26 C 5.240961 2.369173 3.620518 2.355908 2.961310 27 C 6.417425 3.620924 2.346378 2.650796 3.586507 28 C 7.575817 4.072120 1.344007 4.036458 4.583981 29 C 7.802172 3.615401 2.349706 4.947211 5.053263 30 C 6.869407 2.344325 3.607781 4.795260 4.628407 31 C 5.549513 1.353413 4.062899 3.679245 3.617666 32 H 8.066879 6.859454 6.597278 4.739742 3.123490 33 H 6.730696 3.327924 4.891017 4.257204 2.134192 34 H 4.164122 4.768044 5.749231 0.974567 3.211334 35 H 2.834639 2.249576 6.202398 3.358529 4.122316 36 H 2.452738 7.156627 10.634051 6.077804 6.865249 37 H 4.417633 8.637867 11.406663 6.613495 7.306707 38 H 6.770947 10.732693 12.756607 8.026908 8.819944 39 H 7.120634 9.728819 9.891876 5.845358 7.487123 40 H 4.918629 7.345923 8.076854 3.669611 5.634494 41 H 6.582319 4.511638 2.585811 2.263553 3.718123 42 H 8.834632 4.505935 2.589361 5.990215 6.015623 43 H 7.292474 2.556686 4.508712 5.761354 5.358231 44 H 4.094033 2.295704 6.139559 3.359635 2.079055 45 H 3.531380 3.836878 6.740416 2.705417 2.048341 46 H 4.207484 4.672269 5.544076 2.582969 5.136754 47 H 3.481224 4.401039 6.593437 3.918878 5.940889 48 H 4.619413 3.527795 4.881481 3.307977 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482077 6.443343 0.000000 9 N 9.226648 11.342748 7.628482 0.000000 10 C 1.319579 1.359508 5.770122 10.036228 0.000000 11 C 2.201611 1.320761 5.661940 11.376867 2.088952 12 C 2.435769 3.602661 3.348464 10.005711 3.475211 13 C 3.281143 4.363899 2.969618 10.015965 4.256212 14 C 4.615675 5.856865 2.477354 10.048671 5.712438 15 C 5.708997 6.853439 3.164228 10.350415 6.722956 16 C 4.748998 6.427861 1.301753 8.885607 6.008116 17 C 6.099298 8.074726 2.308079 7.753206 7.416359 18 C 5.304603 7.403415 1.381215 6.859984 6.612601 19 C 8.300385 10.467820 6.487943 1.157946 9.191707 20 C 5.693804 7.918940 2.466475 5.385840 6.928487 21 C 6.611574 8.855809 3.731817 4.830907 7.810716 22 C 7.333203 9.587435 4.877090 3.508290 8.431463 23 C 7.243619 9.466399 5.082413 2.596086 8.249680 24 C 6.415865 8.595083 4.250705 3.508462 7.417018 25 C 5.585011 7.778833 2.869284 4.832008 6.711768 26 C 3.966901 4.255790 4.433912 11.371277 4.564704 27 C 4.309459 4.309952 5.216097 11.583684 4.638595 28 C 5.373057 4.838838 6.564553 12.912241 5.451638 29 C 6.065424 5.296600 7.223298 13.976328 6.130136 30 C 5.827489 5.248707 6.683731 13.808651 6.073706 31 C 4.845515 4.745999 5.348107 12.568470 5.338833 32 H 2.099663 2.152073 6.403167 9.774118 1.080750 33 H 3.229925 2.150880 6.134320 12.304609 3.150092 34 H 3.217504 4.979439 1.976960 8.180753 4.341022 35 H 5.108580 6.100742 3.321219 10.943531 6.142664 36 H 6.975668 8.973539 3.350934 7.706436 8.281731 37 H 6.982027 9.175343 4.069063 5.637124 8.205659 38 H 8.167539 10.404999 5.836398 3.487779 9.238102 39 H 6.667187 8.741557 4.893221 3.488135 7.547717 40 H 5.161567 7.248519 2.520727 5.647753 6.258844 41 H 4.109494 4.393234 4.984459 10.807246 4.448879 42 H 7.001854 6.003200 8.298368 14.986526 6.937817 43 H 6.624291 5.926043 7.431454 14.701308 6.846837 44 H 3.264474 3.970739 4.034953 10.905986 4.128856 45 H 2.522224 4.196797 2.734180 9.137008 3.756744 46 H 5.583961 6.872664 2.968138 9.612541 6.585673 47 H 6.624213 7.853817 3.464334 10.531118 7.700266 48 H 6.029495 6.830850 4.169251 11.308408 6.893015 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340061 1.550130 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827466 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956880 2.518744 1.506673 2.483358 17 C 7.216372 4.762529 4.810454 3.914174 4.677898 18 C 6.681679 4.355887 4.268420 3.669688 4.344129 19 C 10.416626 8.933534 8.936514 8.922323 9.254529 20 C 7.409509 5.334409 5.286932 4.936466 5.475222 21 C 8.398725 6.367482 6.524071 6.143315 6.765008 22 C 9.285909 7.447369 7.593891 7.342765 7.879328 23 C 9.287212 7.637003 7.628066 7.536794 7.918066 24 C 8.404578 6.804749 6.607457 6.599825 6.859151 25 C 7.419874 5.607584 5.350488 5.236925 5.548530 26 C 3.205167 2.506618 1.523976 2.531176 3.006354 27 C 3.594038 3.568980 2.537009 3.623710 3.675212 28 C 4.222005 4.698986 3.806990 4.768802 4.683465 29 C 4.521128 5.054612 4.348157 5.121301 5.137050 30 C 4.213010 4.367994 3.843130 4.414477 4.679499 31 C 3.557301 3.090509 2.553811 3.112280 3.643267 32 H 3.132580 4.461150 5.181544 6.619169 7.568814 33 H 1.081515 2.856638 3.538429 4.810237 5.840274 34 H 4.351801 2.646198 1.931005 2.508567 3.070560 35 H 4.876038 2.762127 2.165293 1.092967 2.159861 36 H 8.138707 5.719015 5.868390 4.950106 5.679112 37 H 8.633962 6.514824 6.807214 6.304229 7.042330 38 H 10.124803 8.307091 8.554010 8.274187 8.860375 39 H 8.659653 7.269178 6.956554 7.080022 7.201788 40 H 6.866558 5.127094 4.638556 4.612619 4.771421 41 H 3.908472 3.821084 2.739792 3.875014 3.818867 42 H 5.344764 6.099648 5.431097 6.173065 6.106079 43 H 4.865563 5.044486 4.688204 5.085151 5.396684 44 H 2.735437 1.091195 2.189015 2.810154 4.234038 45 H 3.311901 1.091434 2.178565 2.765690 4.189235 46 H 6.002345 4.198432 2.770034 2.164948 1.092005 47 H 6.785661 4.710259 3.502132 2.169575 1.092006 48 H 5.788155 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715941 3.024192 2.501918 3.721187 1.401069 22 C 5.973101 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539943 4.939433 3.765124 2.454939 2.421185 25 C 4.155738 3.758950 2.487257 3.722055 1.400474 26 C 3.861004 6.236260 5.758573 10.318909 6.777139 27 C 4.886594 7.252282 6.584913 10.595249 7.417062 28 C 6.136644 8.537550 7.934975 11.942422 8.798403 29 C 6.574808 8.974373 8.560386 12.966984 9.573350 30 C 5.854583 8.179596 7.946960 12.749745 9.092334 31 C 4.506720 6.814238 6.585728 11.490161 7.752056 32 H 6.804138 8.042600 7.147509 9.022874 7.256877 33 H 5.687867 7.593077 7.199483 11.312900 8.078852 34 H 2.488026 4.243593 3.227799 7.126640 3.828782 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209992 6.601591 2.936685 37 H 4.818150 2.734774 2.724681 4.588538 2.160856 38 H 6.861844 5.068293 4.649363 2.673666 3.405601 39 H 6.185301 5.879683 4.636447 2.673585 3.405832 40 H 3.776378 4.027549 2.685850 4.597475 2.150748 41 H 4.924709 7.180029 6.336572 9.862503 6.983310 42 H 7.639927 10.041113 9.638479 13.991997 10.646735 43 H 6.488475 8.720479 8.631212 13.624336 9.850676 44 H 3.342566 5.069285 4.941307 9.816948 6.063114 45 H 2.572011 3.923566 3.506247 8.053319 4.429962 46 H 2.756918 4.791077 4.173841 8.553383 5.068234 47 H 2.695008 4.494721 4.395679 9.426614 5.580988 48 H 3.437686 5.711743 5.399017 10.228890 6.520744 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038053 9.086343 9.047953 7.954692 6.739802 27 C 8.738543 9.656456 9.421635 8.214829 7.122573 28 C 10.120459 11.042322 10.789782 9.564600 8.492857 29 C 10.854589 11.875535 11.751698 10.584786 9.432892 30 C 10.305546 11.423913 11.461390 10.390624 9.153041 31 C 8.942658 10.082201 10.175402 9.153631 7.886722 32 H 8.057354 8.513232 8.222648 7.434712 6.917404 33 H 9.090654 10.065581 10.130624 9.236241 8.169377 34 H 5.154218 6.040923 5.872245 4.756057 3.572890 35 H 6.798320 8.069834 8.394565 7.545691 6.169634 36 H 2.924799 4.245390 5.261256 5.280192 4.283859 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326008 9.129248 8.760770 7.498898 6.507911 42 H 11.933869 12.945206 12.795225 11.608928 10.477277 43 H 11.013750 12.184177 12.307331 11.285666 10.016056 44 H 7.009855 8.170671 8.489949 7.733016 6.498090 45 H 5.365392 6.456669 6.742012 6.029508 4.847035 46 H 6.425016 7.410657 7.279901 6.124873 4.893512 47 H 6.780298 7.933960 8.075648 7.110555 5.798320 48 H 7.825455 8.926260 8.915577 7.805014 6.523227 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532179 5.462019 6.242887 7.012838 7.067979 33 H 3.045903 3.541828 3.909841 3.885629 3.429388 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022335 4.969870 5.021930 4.066190 36 H 7.287319 8.326280 9.605116 10.008579 9.167335 37 H 8.326629 9.165935 10.529951 11.148020 10.475253 38 H 10.060339 10.675470 12.061587 12.863428 12.365197 39 H 8.191123 8.268995 9.570580 10.685170 10.631313 40 H 5.930208 6.197164 7.547892 8.539834 8.353053 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970056 4.035699 45 H 3.457270 4.471157 5.688349 6.113937 5.417756 46 H 3.347295 3.693906 4.799846 5.516130 5.289564 47 H 4.007517 4.730845 5.656448 5.989887 5.435206 48 H 2.667807 3.178179 3.938529 4.280685 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374555 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969840 4.927907 0.000000 35 H 2.796883 7.125157 4.719167 3.514306 0.000000 36 H 7.806049 8.863853 8.517261 5.284329 5.202042 37 H 9.093755 8.522311 9.255499 5.683286 6.805690 38 H 11.009853 9.281954 10.905810 7.065003 8.938930 39 H 9.467032 7.469991 9.522401 5.036758 8.088364 40 H 7.143052 6.522881 7.582607 2.782087 5.628242 41 H 3.371854 5.124228 4.131573 3.185920 4.516427 42 H 3.388285 7.770991 4.647646 6.937097 6.028660 43 H 2.134573 7.861067 3.941259 6.556686 4.534350 44 H 2.800192 5.165190 2.693363 3.631610 2.579424 45 H 4.099314 4.605133 3.798216 2.526681 3.094743 46 H 4.288230 7.320813 6.178253 2.622832 3.062951 47 H 4.441880 8.546474 6.759158 3.892466 2.514695 48 H 3.111370 7.776534 5.647422 3.724587 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304466 0.000000 38 H 4.709012 2.464095 0.000000 39 H 6.294621 4.960210 4.302439 0.000000 40 H 4.753945 4.298274 4.959764 2.479107 0.000000 41 H 8.256799 8.866063 10.171236 7.448352 5.534991 42 H 11.070794 12.231103 13.937449 11.670283 9.564887 43 H 9.656349 11.097778 13.092264 11.580590 9.260347 44 H 5.955219 7.009445 8.973316 8.261377 6.070355 45 H 4.829196 5.475373 7.278142 6.601162 4.538536 46 H 5.804312 6.860676 8.437834 6.352988 4.008958 47 H 5.388542 6.968573 8.867181 7.527319 5.132949 48 H 6.710729 8.105303 9.917943 8.070458 5.680416 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485549 5.967390 4.507336 0.000000 45 H 4.552387 7.169372 6.066999 1.778024 0.000000 46 H 3.522395 6.479081 6.126361 4.755358 4.377984 47 H 4.895802 6.910307 6.019843 4.914845 4.848753 48 H 3.518346 5.183176 4.621488 4.442041 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864951519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000042 0.000005 -0.000001 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2566. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2989 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2566. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000100 -0.000002926 -0.000001253 2 9 -0.000000936 -0.000001331 -0.000000280 3 9 0.000000969 0.000002816 0.000000899 4 8 0.000000472 0.000000852 0.000000184 5 7 -0.000001962 0.000000882 0.000000723 6 7 -0.000002035 0.000001255 0.000001096 7 7 -0.000003054 0.000002144 0.000001646 8 7 0.000000678 -0.000000862 -0.000000427 9 7 0.000001337 0.000001272 0.000000211 10 6 -0.000002501 0.000002231 0.000001610 11 6 -0.000002484 0.000001137 0.000001221 12 6 -0.000001340 -0.000000245 0.000000270 13 6 -0.000000162 -0.000000074 0.000000100 14 6 0.000000544 -0.000001073 -0.000000544 15 6 0.000001790 -0.000000868 -0.000000834 16 6 0.000000258 -0.000001463 -0.000000805 17 6 0.000000256 -0.000002618 -0.000001173 18 6 0.000000446 -0.000001518 -0.000000583 19 6 0.000001087 0.000000816 -0.000000041 20 6 0.000000570 -0.000000858 -0.000000558 21 6 0.000000216 -0.000001366 -0.000000687 22 6 0.000000407 -0.000000816 -0.000000450 23 6 0.000001006 0.000000219 -0.000000183 24 6 0.000001353 0.000000730 -0.000000068 25 6 0.000001198 0.000000150 -0.000000209 26 6 -0.000000048 0.000000379 0.000000184 27 6 0.000000581 0.000001388 0.000000386 28 6 0.000000526 0.000001800 0.000000545 29 6 0.000000039 0.000001138 0.000000476 30 6 -0.000000407 0.000000059 0.000000162 31 6 -0.000000640 -0.000000173 -0.000000048 32 1 -0.000002749 0.000002886 0.000001940 33 1 -0.000002528 0.000000790 0.000001076 34 1 0.000000471 0.000000525 0.000000123 35 1 0.000000124 -0.000001727 -0.000000748 36 1 0.000000039 -0.000003243 -0.000001329 37 1 -0.000000244 -0.000002193 -0.000000828 38 1 0.000000075 -0.000001201 -0.000000508 39 1 0.000001802 0.000001559 0.000000141 40 1 0.000001507 0.000000548 -0.000000200 41 1 0.000000839 0.000001960 0.000000590 42 1 0.000000106 0.000001444 0.000000575 43 1 -0.000000798 -0.000000487 0.000000044 44 1 -0.000001851 -0.000000900 0.000000127 45 1 -0.000001470 -0.000000583 0.000000193 46 1 0.000002248 -0.000000221 -0.000000689 47 1 0.000002255 -0.000001615 -0.000001275 48 1 0.000001913 -0.000000619 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003243 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000046 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= -6.37D-12 DEPred=-3.99D-11 R= 1.60D-01 Trust test= 1.60D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-5.40151689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62137 0.37863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 -0.00000 0.00000 2.11177 A5 2.25535 -0.00000 -0.00000 0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 0.00000 -0.00000 2.00618 A10 2.12427 0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 0.00000 1.85986 A18 1.93283 0.00000 -0.00000 0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 0.00000 1.91242 A22 1.93156 0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 -0.00000 0.00000 -0.00000 1.90678 A26 1.92540 0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 0.00000 1.92731 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91077 0.00000 -0.00000 0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 -0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 -0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 0.00000 -0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 -0.00000 0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 -0.00000 0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 0.00000 -0.00000 2.24758 A45 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 0.00000 -0.00000 2.11061 A49 2.09080 0.00000 -0.00000 0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 0.00000 2.08178 A51 2.10520 0.00000 -0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 -0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.045728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962959 7.948334 6.665656 2 9 0 -2.010529 10.803486 2.889460 3 9 0 2.351589 9.527644 -0.056468 4 8 0 1.107007 8.410740 4.443510 5 7 0 1.133752 11.171702 5.057066 6 7 0 2.183338 10.902716 5.859232 7 7 0 2.699749 12.558018 4.411445 8 7 0 -0.483231 7.355960 6.490842 9 7 0 3.712834 4.223739 12.038450 10 6 0 3.095140 11.758163 5.437193 11 6 0 1.460170 12.154684 4.198901 12 6 0 -0.086821 10.393306 5.138225 13 6 0 -0.044895 9.172981 4.183263 14 6 0 -1.330327 8.308391 4.366557 15 6 0 -1.303929 7.079806 3.447398 16 6 0 -1.463451 7.861280 5.799188 17 6 0 -2.194611 7.256434 8.036320 18 6 0 -0.876039 7.013187 7.769890 19 6 0 2.938074 4.697181 11.319812 20 6 0 0.107406 6.424092 8.696803 21 6 0 -0.143050 6.371272 10.074292 22 6 0 0.779556 5.802804 10.938208 23 6 0 1.975699 5.284873 10.427233 24 6 0 2.242334 5.339657 9.054885 25 6 0 1.310075 5.907217 8.199055 26 6 0 0.061693 9.664238 2.744580 27 6 0 1.175940 9.352366 1.966554 28 6 0 1.266822 9.841256 0.672425 29 6 0 0.287971 10.639846 0.103560 30 6 0 -0.828560 10.956991 0.870737 31 6 0 -0.919291 10.467347 2.162867 32 1 0 4.076001 11.811337 5.887866 33 1 0 0.771406 12.538899 3.458863 34 1 0 0.972243 7.973971 5.304238 35 1 0 -2.195427 8.928852 4.119156 36 1 0 -2.751091 7.052161 8.938960 37 1 0 -1.057146 6.791646 10.479504 38 1 0 0.584297 5.765054 12.003820 39 1 0 3.171255 4.936932 8.667228 40 1 0 1.505688 5.947098 7.133793 41 1 0 1.965947 8.735300 2.374559 42 1 0 0.401515 11.001116 -0.911386 43 1 0 -1.627582 11.577887 0.483157 44 1 0 -0.935374 11.038208 4.904206 45 1 0 -0.170929 10.053460 6.171985 46 1 0 -0.416195 6.479061 3.655985 47 1 0 -2.191968 6.465900 3.611667 48 1 0 -1.283459 7.386413 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828941 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660084 4.226031 4.800651 0.000000 5 N 5.455337 3.836744 5.507657 2.828441 0.000000 6 N 5.988578 5.139836 6.075741 3.061487 1.348130 7 N 7.641788 5.251814 5.409864 4.442721 2.188846 8 N 2.555487 5.214214 7.457860 2.798748 4.385229 9 N 9.343754 12.639382 13.276725 9.055629 10.181629 10 C 7.261162 5.785345 5.975650 4.018123 2.082180 11 C 6.583489 3.947927 5.079776 3.768510 1.345083 12 C 4.072236 2.987616 5.803451 2.416282 1.449926 13 C 4.022080 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723427 3.830976 5.624215 2.928522 5.027618 16 C 1.734033 4.174014 7.184706 2.957537 4.272599 17 C 1.716917 6.253450 9.556126 5.014120 5.939973 18 C 2.539502 6.282678 8.831305 4.117090 5.356484 19 C 8.188612 11.525905 12.373241 8.026635 9.186783 20 C 3.984472 7.575618 9.554483 4.799633 6.069669 21 C 4.696574 8.646029 10.900376 6.117825 7.060234 22 C 6.071608 9.877942 11.714462 7.006402 7.971095 23 C 6.755282 10.156925 11.315935 6.806660 8.012635 24 C 6.293543 9.271070 10.028356 5.655555 7.157112 25 C 4.977579 7.949318 9.074464 4.518073 6.133350 26 C 5.240962 2.369173 3.620518 2.355908 2.961309 27 C 6.417425 3.620924 2.346378 2.650796 3.586507 28 C 7.575818 4.072120 1.344007 4.036458 4.583980 29 C 7.802172 3.615401 2.349706 4.947211 5.053261 30 C 6.869407 2.344325 3.607781 4.795260 4.628404 31 C 5.549514 1.353413 4.062899 3.679246 3.617664 32 H 8.066889 6.859450 6.597268 4.739741 3.123490 33 H 6.730698 3.327919 4.891031 4.257212 2.134192 34 H 4.164125 4.768044 5.749231 0.974567 3.211334 35 H 2.834640 2.249576 6.202397 3.358529 4.122316 36 H 2.452738 7.156627 10.634052 6.077806 6.865254 37 H 4.417634 8.637856 11.406658 6.613490 7.306692 38 H 6.770948 10.732683 12.756604 8.026903 8.819928 39 H 7.120633 9.728821 9.891884 5.845362 7.487125 40 H 4.918628 7.345928 8.076863 3.669619 5.634503 41 H 6.582320 4.511638 2.585811 2.263553 3.718124 42 H 8.834632 4.505935 2.589361 5.990215 6.015621 43 H 7.292475 2.556686 4.508712 5.761354 5.358227 44 H 4.094036 2.295704 6.139561 3.359635 2.079055 45 H 3.531388 3.836879 6.740416 2.705416 2.048341 46 H 4.207480 4.672271 5.544077 2.582968 5.136754 47 H 3.481219 4.401040 6.593436 3.918878 5.940889 48 H 4.619411 3.527798 4.881480 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482076 6.443343 0.000000 9 N 9.226637 11.342740 7.628482 0.000000 10 C 1.319579 1.359508 5.770122 10.036218 0.000000 11 C 2.201611 1.320761 5.661938 11.376858 2.088952 12 C 2.435769 3.602661 3.348459 10.005700 3.475211 13 C 3.281140 4.363900 2.969616 10.015961 4.256211 14 C 4.615674 5.856865 2.477354 10.048671 5.712438 15 C 5.708995 6.853440 3.164231 10.350420 6.722955 16 C 4.749001 6.427863 1.301753 8.885607 6.008118 17 C 6.099306 8.074731 2.308079 7.753205 7.416366 18 C 5.304605 7.403416 1.381215 6.859983 6.612604 19 C 8.300375 10.467812 6.487942 1.157947 9.191699 20 C 5.693802 7.918939 2.466475 5.385839 6.928487 21 C 6.611566 8.855799 3.731816 4.830907 7.810708 22 C 7.333192 9.587424 4.877089 3.508290 8.431453 23 C 7.243612 9.466393 5.082413 2.596086 8.249674 24 C 6.415864 8.595086 4.250706 3.508462 7.417020 25 C 5.585013 7.778839 2.869285 4.832008 6.711773 26 C 3.966896 4.255790 4.433911 11.371274 4.564700 27 C 4.309452 4.309953 5.216097 11.583684 4.638591 28 C 5.373050 4.838838 6.564553 12.912241 5.451632 29 C 6.065417 5.296597 7.223298 13.976327 6.130129 30 C 5.827483 5.248702 6.683730 13.808647 6.073699 31 C 4.845510 4.745995 5.348106 12.568467 5.338827 32 H 2.099663 2.152073 6.403168 9.774109 1.080750 33 H 3.229925 2.150880 6.134319 12.304600 3.150092 34 H 3.217502 4.979442 1.976960 8.180751 4.341022 35 H 5.108580 6.100740 3.321219 10.943530 6.142664 36 H 6.975678 8.973545 3.350934 7.706435 8.281741 37 H 6.982015 9.175328 4.069060 5.637124 8.205648 38 H 8.167525 10.404982 5.836397 3.487778 9.238088 39 H 6.667189 8.741565 4.893223 3.488135 7.547722 40 H 5.161576 7.248533 2.520730 5.647753 6.258857 41 H 4.109489 4.393238 4.984459 10.807247 4.448876 42 H 7.001846 6.003196 8.298368 14.986525 6.937809 43 H 6.624285 5.926036 7.431453 14.701304 6.846830 44 H 3.264475 3.970737 4.034947 10.905974 4.128856 45 H 2.522226 4.196797 2.734174 9.136995 3.756745 46 H 5.583959 6.872667 2.968141 9.612548 6.585673 47 H 6.624212 7.853818 3.464337 10.531127 7.700266 48 H 6.029491 6.830850 4.169253 11.308414 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550130 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827468 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956880 2.518744 1.506673 2.483358 17 C 7.216374 4.762531 4.810455 3.914174 4.677897 18 C 6.681678 4.355884 4.268419 3.669688 4.344131 19 C 10.416617 8.933524 8.936511 8.922323 9.254534 20 C 7.409506 5.334404 5.286930 4.936466 5.475225 21 C 8.398713 6.367470 6.524065 6.143313 6.765012 22 C 9.285896 7.447357 7.593886 7.342763 7.879333 23 C 9.287205 7.636994 7.628063 7.536794 7.918071 24 C 8.404579 6.804745 6.607457 6.599826 6.859155 25 C 7.419878 5.607583 5.350490 5.236927 5.548534 26 C 3.205169 2.506618 1.523976 2.531176 3.006355 27 C 3.594043 3.568980 2.537009 3.623710 3.675211 28 C 4.222009 4.698987 3.806990 4.768802 4.683465 29 C 4.521129 5.054613 4.348157 5.121301 5.137050 30 C 4.213007 4.367994 3.843130 4.414477 4.679500 31 C 3.557299 3.090509 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181542 6.619169 7.568812 33 H 1.081515 2.856638 3.538433 4.810238 5.840278 34 H 4.351804 2.646197 1.931005 2.508568 3.070562 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138710 5.719018 5.868392 4.950106 5.679110 37 H 8.633945 6.514809 6.807206 6.304225 7.042333 38 H 10.124785 8.307076 8.554003 8.274185 8.860380 39 H 8.659659 7.269177 6.956556 7.080025 7.201792 40 H 6.866570 5.127099 4.638562 4.612622 4.771424 41 H 3.908480 3.821084 2.739792 3.875014 3.818866 42 H 5.344765 6.099648 5.431097 6.173065 6.106080 43 H 4.865559 5.044486 4.688204 5.085152 5.396686 44 H 2.735435 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002349 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758949 2.487256 3.722055 1.400474 26 C 3.861004 6.236260 5.758573 10.318907 6.777138 27 C 4.886595 7.252283 6.584913 10.595249 7.417062 28 C 6.136644 8.537551 7.934975 11.942422 8.798403 29 C 6.574808 8.974373 8.560385 12.966983 9.573350 30 C 5.854583 8.179596 7.946959 12.749742 9.092333 31 C 4.506720 6.814239 6.585727 11.490158 7.752054 32 H 6.804141 8.042610 7.147514 9.022867 7.256878 33 H 5.687867 7.593076 7.199481 11.312891 8.078848 34 H 2.488027 4.243595 3.227800 7.126639 3.828782 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818148 2.734776 2.724681 4.588539 2.160855 38 H 6.861843 5.068294 4.649363 2.673666 3.405600 39 H 6.185302 5.879682 4.636447 2.673585 3.405832 40 H 3.776380 4.027546 2.685849 4.597475 2.150748 41 H 4.924709 7.180030 6.336573 9.862504 6.983311 42 H 7.639927 10.041113 9.638479 13.991996 10.646735 43 H 6.488475 8.720479 8.631210 13.624333 9.850674 44 H 3.342564 5.069284 4.941302 9.816936 6.063106 45 H 2.572012 3.923569 3.506243 8.053307 4.429954 46 H 2.756918 4.791076 4.173843 8.553390 5.068238 47 H 2.695009 4.494719 4.395681 9.426622 5.580992 48 H 3.437686 5.711742 5.399018 10.228895 6.520747 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038049 9.086339 9.047951 7.954694 6.739804 27 C 8.738539 9.656453 9.421635 8.214832 7.122577 28 C 10.120456 11.042320 10.789783 9.564604 8.492861 29 C 10.854585 11.875531 11.751698 10.584789 9.432895 30 C 10.305540 11.423907 11.461388 10.390626 9.153044 31 C 8.942652 10.082195 10.175399 9.153632 7.886724 32 H 8.057348 8.513224 8.222643 7.434715 6.917410 33 H 9.090641 10.065568 10.130617 9.236242 8.169381 34 H 5.154216 6.040920 5.872244 4.756059 3.572893 35 H 6.798317 8.069831 8.394564 7.545692 6.169635 36 H 2.924801 4.245392 5.261255 5.280189 4.283856 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326007 9.129247 8.760771 7.498903 6.507916 42 H 11.933865 12.945202 12.795225 11.608932 10.477281 43 H 11.013744 12.184170 12.307328 11.285668 10.016058 44 H 7.009840 8.170656 8.489938 7.733010 6.498087 45 H 5.365378 6.456654 6.742000 6.029501 4.847031 46 H 6.425021 7.410663 7.279907 6.124879 4.893516 47 H 6.780305 7.933968 8.075655 7.110561 5.798324 48 H 7.825458 8.926264 8.915581 7.805019 6.523231 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532174 5.462012 6.242878 7.012828 7.067970 33 H 3.045910 3.541839 3.909853 3.885637 3.429391 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066189 36 H 7.287320 8.326281 9.605117 10.008580 9.167335 37 H 8.326622 9.165930 10.529944 11.148013 10.475244 38 H 10.060332 10.675465 12.061582 12.863421 12.365189 39 H 8.191127 8.269001 9.570587 10.685175 10.631317 40 H 5.930215 6.197172 7.547900 8.539842 8.353060 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970057 4.035700 45 H 3.457270 4.471157 5.688349 6.113937 5.417756 46 H 3.347296 3.693907 4.799846 5.516131 5.289565 47 H 4.007517 4.730844 5.656448 5.989887 5.435207 48 H 2.667808 3.178178 3.938529 4.280686 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374548 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969840 4.927912 0.000000 35 H 2.796883 7.125157 4.719166 3.514307 0.000000 36 H 7.806049 8.863865 8.517261 5.284331 5.202042 37 H 9.093746 8.522302 9.255480 5.683281 6.805686 38 H 11.009845 9.281941 10.905791 7.064999 8.938927 39 H 9.467036 7.469997 9.522408 5.036761 8.088366 40 H 7.143058 6.522894 7.582620 2.782095 5.628245 41 H 3.371854 5.124222 4.131586 3.185920 4.516426 42 H 3.388285 7.770980 4.647653 6.937098 6.028659 43 H 2.134573 7.861058 3.941258 6.556686 4.534350 44 H 2.800193 5.165190 2.693360 3.631608 2.579423 45 H 4.099314 4.605135 3.798215 2.526678 3.094745 46 H 4.288231 7.320811 6.178259 2.622833 3.062951 47 H 4.441881 8.546473 6.759161 3.892468 2.514695 48 H 3.111372 7.776530 5.647427 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304472 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294618 4.960210 4.302439 0.000000 40 H 4.753941 4.298274 4.959764 2.479107 0.000000 41 H 8.256800 8.866059 10.171233 7.448359 5.535000 42 H 11.070794 12.231095 13.937443 11.670289 9.564895 43 H 9.656349 11.097768 13.092254 11.580594 9.260353 44 H 5.955219 7.009427 8.973298 8.261375 6.070358 45 H 4.829201 5.475356 7.278124 6.601158 4.538538 46 H 5.804310 6.860681 8.437840 6.352993 4.008961 47 H 5.388540 6.968580 8.867190 7.527323 5.132951 48 H 6.710728 8.105305 9.917947 8.070463 5.680419 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507337 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479082 6.126363 4.755358 4.377984 47 H 4.895801 6.910307 6.019844 4.914844 4.848754 48 H 3.518344 5.183177 4.621490 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865746209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1109 590. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000080 -0.000002892 -0.000001212 2 9 -0.000000964 -0.000001325 -0.000000278 3 9 0.000000997 0.000002820 0.000000887 4 8 0.000000433 0.000000850 0.000000217 5 7 -0.000001952 0.000000762 0.000000792 6 7 -0.000002066 0.000001413 0.000001174 7 7 -0.000002934 0.000002096 0.000001619 8 7 0.000000598 -0.000000896 -0.000000506 9 7 0.000001276 0.000001268 0.000000148 10 6 -0.000002563 0.000002217 0.000001626 11 6 -0.000002475 0.000001166 0.000001151 12 6 -0.000001383 -0.000000262 0.000000280 13 6 -0.000000114 -0.000000042 0.000000017 14 6 0.000000506 -0.000001104 -0.000000579 15 6 0.000001814 -0.000000863 -0.000000847 16 6 0.000000391 -0.000001492 -0.000000773 17 6 0.000000220 -0.000002580 -0.000001117 18 6 0.000000457 -0.000001501 -0.000000658 19 6 0.000001304 0.000000716 0.000000166 20 6 0.000000623 -0.000000882 -0.000000547 21 6 0.000000214 -0.000001389 -0.000000673 22 6 0.000000257 -0.000000795 -0.000000420 23 6 0.000000915 0.000000259 -0.000000251 24 6 0.000001395 0.000000757 -0.000000180 25 6 0.000001155 0.000000216 -0.000000233 26 6 -0.000000034 0.000000378 0.000000171 27 6 0.000000504 0.000001435 0.000000443 28 6 0.000000520 0.000001789 0.000000584 29 6 0.000000046 0.000001132 0.000000452 30 6 -0.000000446 0.000000060 0.000000156 31 6 -0.000000524 -0.000000258 0.000000010 32 1 -0.000002768 0.000002905 0.000001946 33 1 -0.000002544 0.000000767 0.000001025 34 1 0.000000490 0.000000535 0.000000103 35 1 0.000000119 -0.000001734 -0.000000738 36 1 0.000000040 -0.000003224 -0.000001330 37 1 -0.000000247 -0.000002226 -0.000000832 38 1 0.000000072 -0.000001249 -0.000000500 39 1 0.000001841 0.000001572 0.000000151 40 1 0.000001527 0.000000580 -0.000000172 41 1 0.000000843 0.000001979 0.000000583 42 1 0.000000097 0.000001443 0.000000562 43 1 -0.000000814 -0.000000491 0.000000025 44 1 -0.000001839 -0.000000892 0.000000126 45 1 -0.000001458 -0.000000565 0.000000177 46 1 0.000002232 -0.000000214 -0.000000691 47 1 0.000002251 -0.000001617 -0.000001274 48 1 0.000001909 -0.000000623 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003224 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000028 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= -1.59D-11 DEPred=-1.05D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.55559701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.166961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962955 7.948351 6.665665 2 9 0 -2.010533 10.803481 2.889453 3 9 0 2.351591 9.527639 -0.056466 4 8 0 1.107007 8.410748 4.443514 5 7 0 1.133750 11.171709 5.057063 6 7 0 2.183329 10.902731 5.859241 7 7 0 2.699755 12.558015 4.411439 8 7 0 -0.483231 7.355965 6.490845 9 7 0 3.712832 4.223716 12.038441 10 6 0 3.095136 11.758171 5.437200 11 6 0 1.460178 12.154679 4.198889 12 6 0 -0.086824 10.393315 5.138221 13 6 0 -0.044896 9.172986 4.183264 14 6 0 -1.330328 8.308395 4.366561 15 6 0 -1.303928 7.079807 3.447405 16 6 0 -1.463449 7.861288 5.799193 17 6 0 -2.194607 7.256449 8.036328 18 6 0 -0.876036 7.013194 7.769895 19 6 0 2.938073 4.697164 11.319806 20 6 0 0.107408 6.424094 8.696805 21 6 0 -0.143055 6.371254 10.074292 22 6 0 0.779549 5.802779 10.938206 23 6 0 1.975698 5.284862 10.427230 24 6 0 2.242340 5.339667 9.054884 25 6 0 1.310082 5.907233 8.199057 26 6 0 0.061692 9.664238 2.744579 27 6 0 1.175940 9.352365 1.966555 28 6 0 1.266823 9.841250 0.672425 29 6 0 0.287970 10.639836 0.103555 30 6 0 -0.828562 10.956981 0.870730 31 6 0 -0.919294 10.467342 2.162862 32 1 0 4.075992 11.811350 5.887881 33 1 0 0.771420 12.538886 3.458840 34 1 0 0.972242 7.973979 5.304242 35 1 0 -2.195428 8.928854 4.119158 36 1 0 -2.751085 7.052182 8.938969 37 1 0 -1.057156 6.791616 10.479505 38 1 0 0.584285 5.765014 12.003816 39 1 0 3.171266 4.936952 8.667226 40 1 0 1.505701 5.947128 7.133796 41 1 0 1.965948 8.735303 2.374563 42 1 0 0.401514 11.001102 -0.911392 43 1 0 -1.627585 11.577874 0.483146 44 1 0 -0.935376 11.038217 4.904197 45 1 0 -0.170935 10.053474 6.171982 46 1 0 -0.416192 6.479065 3.655992 47 1 0 -2.191965 6.465900 3.611677 48 1 0 -1.283460 7.386412 2.399225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828939 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660081 4.226031 4.800651 0.000000 5 N 5.455330 3.836749 5.507656 2.828438 0.000000 6 N 5.988565 5.139842 6.075754 3.061491 1.348130 7 N 7.641781 5.251823 5.409859 4.442713 2.188846 8 N 2.555487 5.214216 7.457859 2.798748 4.385232 9 N 9.343755 12.639391 13.276722 9.055632 10.181646 10 C 7.261151 5.785352 5.975659 4.018122 2.082180 11 C 6.583485 3.947935 5.079764 3.768500 1.345083 12 C 4.072230 2.987616 5.803450 2.416282 1.449926 13 C 4.022078 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882707 2.440696 3.840188 15 C 3.723430 3.830973 5.624216 2.928523 5.027617 16 C 1.734033 4.174014 7.184706 2.957536 4.272598 17 C 1.716917 6.253451 9.556125 5.014117 5.939970 18 C 2.539502 6.282681 8.831304 4.117090 5.356486 19 C 8.188613 11.525913 12.373238 8.026637 9.186798 20 C 3.984472 7.575622 9.554481 4.799633 6.069675 21 C 4.696574 8.646041 10.900380 6.117831 7.060254 22 C 6.071608 9.877955 11.714465 7.006407 7.971117 23 C 6.755282 10.156933 11.315932 6.806661 8.012648 24 C 6.293544 9.271070 10.028347 5.655551 7.157113 25 C 4.977580 7.949316 9.074455 4.518067 6.133345 26 C 5.240960 2.369173 3.620518 2.355908 2.961311 27 C 6.417424 3.620924 2.346378 2.650796 3.586507 28 C 7.575817 4.072120 1.344007 4.036458 4.583981 29 C 7.802172 3.615401 2.349706 4.947211 5.053264 30 C 6.869407 2.344325 3.607781 4.795260 4.628408 31 C 5.549513 1.353413 4.062899 3.679245 3.617668 32 H 8.066876 6.859458 6.597284 4.739742 3.123490 33 H 6.730698 3.327927 4.891004 4.257197 2.134192 34 H 4.164121 4.768044 5.749231 0.974567 3.211333 35 H 2.834639 2.249575 6.202399 3.358529 4.122316 36 H 2.452738 7.156628 10.634051 6.077804 6.865249 37 H 4.417633 8.637875 11.406667 6.613499 7.306720 38 H 6.770947 10.732700 12.756610 8.026911 8.819957 39 H 7.120634 9.728817 9.891869 5.845354 7.487118 40 H 4.918630 7.345919 8.076847 3.669605 5.634484 41 H 6.582319 4.511638 2.585811 2.263553 3.718122 42 H 8.834632 4.505934 2.589362 5.990215 6.015624 43 H 7.292474 2.556686 4.508712 5.761354 5.358233 44 H 4.094035 2.295704 6.139558 3.359635 2.079055 45 H 3.531379 3.836878 6.740416 2.705418 2.048341 46 H 4.207485 4.672268 5.544075 2.582969 5.136753 47 H 3.481225 4.401038 6.593437 3.918878 5.940889 48 H 4.619414 3.527793 4.881482 3.307977 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482077 6.443342 0.000000 9 N 9.226654 11.342752 7.628482 0.000000 10 C 1.319579 1.359508 5.770121 10.036232 0.000000 11 C 2.201611 1.320761 5.661940 11.376872 2.088952 12 C 2.435769 3.602661 3.348466 10.005717 3.475211 13 C 3.281144 4.363898 2.969619 10.015967 4.256212 14 C 4.615675 5.856864 2.477354 10.048672 5.712438 15 C 5.708998 6.853437 3.164228 10.350412 6.722956 16 C 4.748997 6.427860 1.301753 8.885607 6.008114 17 C 6.099295 8.074726 2.308079 7.753206 7.416357 18 C 5.304603 7.403415 1.381215 6.859984 6.612600 19 C 8.300390 10.467823 6.487943 1.157947 9.191711 20 C 5.693805 7.918941 2.466475 5.385840 6.928487 21 C 6.611581 8.855817 3.731818 4.830907 7.810722 22 C 7.333211 9.587444 4.877090 3.508291 8.431470 23 C 7.243623 9.466401 5.082413 2.596087 8.249683 24 C 6.415863 8.595078 4.250704 3.508462 7.417014 25 C 5.585007 7.778827 2.869282 4.832008 6.711762 26 C 3.966905 4.255790 4.433912 11.371279 4.564707 27 C 4.309463 4.309949 5.216097 11.583684 4.638598 28 C 5.373062 4.838836 6.564553 12.912242 5.451642 29 C 6.065429 5.296601 7.223298 13.976329 6.130141 30 C 5.827493 5.248710 6.683731 13.808652 6.073711 31 C 4.845518 4.746001 5.348108 12.568473 5.338836 32 H 2.099663 2.152073 6.403166 9.774122 1.080750 33 H 3.229925 2.150881 6.134320 12.304614 3.150092 34 H 3.217506 4.979436 1.976960 8.180754 4.341021 35 H 5.108580 6.100742 3.321220 10.943532 6.142665 36 H 6.975665 8.973539 3.350934 7.706437 8.281728 37 H 6.982037 9.175356 4.069064 5.637124 8.205671 38 H 8.167550 10.405012 5.836399 3.487779 9.238114 39 H 6.667182 8.741547 4.893220 3.488135 7.547708 40 H 5.161557 7.248505 2.520725 5.647753 6.258831 41 H 4.109499 4.393229 4.984459 10.807245 4.448881 42 H 7.001858 6.003201 8.298368 14.986526 6.937822 43 H 6.624295 5.926047 7.431454 14.701310 6.846842 44 H 3.264473 3.970740 4.034956 10.905994 4.128856 45 H 2.522222 4.196797 2.734183 9.137016 3.756743 46 H 5.583963 6.872661 2.968137 9.612538 6.585673 47 H 6.624214 7.853815 3.464333 10.531115 7.700267 48 H 6.029497 6.830848 4.169250 11.308406 6.893016 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340058 1.550131 0.000000 14 C 4.754886 2.547283 1.559951 0.000000 15 C 5.827464 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956880 2.518744 1.506673 2.483358 17 C 7.216374 4.762531 4.810454 3.914174 4.677897 18 C 6.681680 4.355890 4.268421 3.669688 4.344128 19 C 10.416630 8.933540 8.936516 8.922323 9.254527 20 C 7.409511 5.334413 5.286933 4.936466 5.475220 21 C 8.398734 6.367491 6.524075 6.143316 6.765006 22 C 9.285918 7.447378 7.593895 7.342765 7.879326 23 C 9.287216 7.637009 7.628068 7.536794 7.918064 24 C 8.404574 6.804749 6.607456 6.599824 6.859149 25 C 7.419869 5.607584 5.350486 5.236924 5.548529 26 C 3.205164 2.506618 1.523976 2.531176 3.006354 27 C 3.594033 3.568979 2.537009 3.623711 3.675212 28 C 4.222001 4.698986 3.806990 4.768803 4.683465 29 C 4.521126 5.054612 4.348157 5.121301 5.137049 30 C 4.213010 4.367994 3.843130 4.414477 4.679498 31 C 3.557302 3.090509 2.553811 3.112280 3.643266 32 H 3.132580 4.461150 5.181545 6.619169 7.568815 33 H 1.081515 2.856638 3.538425 4.810235 5.840270 34 H 4.351798 2.646199 1.931005 2.508567 3.070560 35 H 4.876039 2.762127 2.165293 1.092967 2.159861 36 H 8.138709 5.719016 5.868390 4.950105 5.679111 37 H 8.633977 6.514836 6.807220 6.304231 7.042328 38 H 10.124816 8.307103 8.554015 8.274188 8.860372 39 H 8.659645 7.269176 6.956551 7.080021 7.201786 40 H 6.866545 5.127088 4.638550 4.612616 4.771421 41 H 3.908465 3.821084 2.739792 3.875015 3.818867 42 H 5.344762 6.099647 5.431096 6.173065 6.106079 43 H 4.865565 5.044486 4.688204 5.085151 5.396683 44 H 2.735438 1.091195 2.189015 2.810155 4.234039 45 H 3.311902 1.091434 2.178565 2.765689 4.189235 46 H 6.002341 4.198433 2.770033 2.164948 1.092005 47 H 6.785659 4.710259 3.502132 2.169575 1.092006 48 H 5.788152 4.239752 2.812237 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474233 4.227894 0.000000 21 C 4.715942 3.024191 2.501918 3.721187 1.401069 22 C 5.973102 4.402233 3.774157 2.455041 2.421091 23 C 6.315412 5.195673 4.263912 1.438140 2.789754 24 C 5.539943 4.939434 3.765124 2.454939 2.421185 25 C 4.155737 3.758951 2.487257 3.722056 1.400473 26 C 3.861004 6.236260 5.758573 10.318911 6.777140 27 C 4.886594 7.252282 6.584913 10.595250 7.417062 28 C 6.136644 8.537550 7.934975 11.942422 8.798403 29 C 6.574808 8.974373 8.560386 12.966984 9.573350 30 C 5.854583 8.179597 7.946961 12.749747 9.092335 31 C 4.506720 6.814239 6.585729 11.490163 7.752057 32 H 6.804136 8.042597 7.147507 9.022877 7.256876 33 H 5.687867 7.593080 7.199485 11.312904 8.078855 34 H 2.488025 4.243592 3.227798 7.126641 3.828781 35 H 2.120851 4.259244 4.328790 9.803538 5.703659 36 H 3.488675 1.079887 2.209992 6.601592 2.936685 37 H 4.818152 2.734772 2.724681 4.588539 2.160856 38 H 6.861845 5.068292 4.649363 2.673666 3.405601 39 H 6.185300 5.879684 4.636447 2.673585 3.405832 40 H 3.776377 4.027550 2.685850 4.597475 2.150748 41 H 4.924709 7.180028 6.336571 9.862503 6.983309 42 H 7.639927 10.041113 9.638480 13.991997 10.646735 43 H 6.488475 8.720480 8.631213 13.624339 9.850678 44 H 3.342568 5.069288 4.941311 9.816955 6.063119 45 H 2.572011 3.923567 3.506250 8.053327 4.429967 46 H 2.756918 4.791077 4.173841 8.553380 5.068232 47 H 2.695008 4.494720 4.395677 9.426610 5.580985 48 H 3.437686 5.711742 5.399016 10.228888 6.520742 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386966 0.000000 26 C 8.038057 9.086347 9.047954 7.954690 6.739799 27 C 8.738545 9.656459 9.421635 8.214826 7.122570 28 C 10.120462 11.042325 10.789782 9.564597 8.492853 29 C 10.854592 11.875539 11.751699 10.584784 9.432889 30 C 10.305550 11.423917 11.461391 10.390622 9.153039 31 C 8.942662 10.082205 10.175404 9.153630 7.886720 32 H 8.057360 8.513239 8.222649 7.434707 6.917397 33 H 9.090664 10.065591 10.130627 9.236237 8.169372 34 H 5.154221 6.040925 5.872246 4.756055 3.572887 35 H 6.798321 8.069835 8.394566 7.545690 6.169633 36 H 2.924798 4.245390 5.261257 5.280193 4.283861 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326010 9.129250 8.760769 7.498895 6.507908 42 H 11.933872 12.945209 12.795226 11.608926 10.477274 43 H 11.013755 12.184181 12.307333 11.285665 10.016054 44 H 7.009865 8.170682 8.489955 7.733018 6.498091 45 H 5.365402 6.456679 6.742019 6.029510 4.847036 46 H 6.425014 7.410654 7.279898 6.124872 4.893511 47 H 6.780294 7.933956 8.075645 7.110553 5.798319 48 H 7.825453 8.926258 8.915575 7.805012 6.523226 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532183 5.462024 6.242892 7.012844 7.067984 33 H 3.045897 3.541817 3.909830 3.885621 3.429385 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022336 4.969871 5.021931 4.066190 36 H 7.287319 8.326280 9.605116 10.008580 9.167335 37 H 8.326635 9.165940 10.529956 11.148026 10.475260 38 H 10.060344 10.675474 12.061591 12.863433 12.365203 39 H 8.191119 8.268989 9.570574 10.685164 10.631308 40 H 5.930202 6.197158 7.547885 8.539828 8.353048 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991177 4.918364 4.970055 4.035698 45 H 3.457270 4.471157 5.688349 6.113937 5.417755 46 H 3.347294 3.693906 4.799845 5.516128 5.289562 47 H 4.007517 4.730845 5.656448 5.989886 5.435206 48 H 2.667807 3.178179 3.938529 4.280685 3.910523 31 32 33 34 35 31 C 0.000000 32 H 6.374559 0.000000 33 H 2.971425 4.165303 0.000000 34 H 4.434302 4.969840 4.927902 0.000000 35 H 2.796883 7.125158 4.719168 3.514306 0.000000 36 H 7.806049 8.863849 8.517265 5.284328 5.202041 37 H 9.093762 8.522320 9.255514 5.683289 6.805693 38 H 11.009859 9.281964 10.905824 7.065007 8.938933 39 H 9.467029 7.469982 9.522392 5.036754 8.088362 40 H 7.143047 6.522867 7.582595 2.782080 5.628240 41 H 3.371854 5.124232 4.131561 3.185920 4.516428 42 H 3.388285 7.770998 4.647638 6.937097 6.028661 43 H 2.134573 7.861073 3.941259 6.556686 4.534350 44 H 2.800191 5.165189 2.693366 3.631611 2.579424 45 H 4.099313 4.605132 3.798217 2.526683 3.094742 46 H 4.288229 7.320814 6.178247 2.622832 3.062951 47 H 4.441879 8.546475 6.759155 3.892466 2.514695 48 H 3.111368 7.776536 5.647416 3.724587 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304461 0.000000 38 H 4.709011 2.464095 0.000000 39 H 6.294623 4.960210 4.302439 0.000000 40 H 4.753948 4.298274 4.959764 2.479107 0.000000 41 H 8.256799 8.866067 10.171240 7.448346 5.534984 42 H 11.070794 12.231109 13.937454 11.670277 9.564880 43 H 9.656349 11.097785 13.092270 11.580586 9.260341 44 H 5.955222 7.009459 8.973329 8.261376 6.070351 45 H 4.829197 5.475386 7.278154 6.601162 4.538531 46 H 5.804312 6.860674 8.437830 6.352986 4.008959 47 H 5.388542 6.968568 8.867176 7.527318 5.132951 48 H 6.710729 8.105301 9.917941 8.070456 5.680415 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485548 5.967388 4.507335 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522395 6.479079 6.126360 4.755359 4.377985 47 H 4.895803 6.910307 6.019842 4.914845 4.848753 48 H 3.518347 5.183175 4.621486 4.442041 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864368987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000025 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2951. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2728 2712. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2089 343. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000103 -0.000002952 -0.000001210 2 9 -0.000001007 -0.000001293 -0.000000254 3 9 0.000000970 0.000002818 0.000000874 4 8 0.000000456 0.000000818 0.000000232 5 7 -0.000002125 0.000000714 0.000000835 6 7 -0.000001927 0.000001283 0.000001033 7 7 -0.000002903 0.000002119 0.000001757 8 7 0.000000653 -0.000000819 -0.000000542 9 7 0.000001297 0.000001309 0.000000178 10 6 -0.000002530 0.000002270 0.000001529 11 6 -0.000002533 0.000001217 0.000001251 12 6 -0.000001335 -0.000000301 0.000000215 13 6 -0.000000168 -0.000000018 0.000000099 14 6 0.000000662 -0.000001015 -0.000000563 15 6 0.000001769 -0.000000903 -0.000000835 16 6 0.000000324 -0.000001543 -0.000000709 17 6 0.000000104 -0.000002618 -0.000001104 18 6 0.000000413 -0.000001445 -0.000000749 19 6 0.000000969 0.000000873 -0.000000159 20 6 0.000000602 -0.000000889 -0.000000487 21 6 0.000000241 -0.000001398 -0.000000584 22 6 0.000000556 -0.000000844 -0.000000513 23 6 0.000001035 0.000000203 -0.000000067 24 6 0.000001284 0.000000723 0.000000034 25 6 0.000001293 0.000000095 -0.000000257 26 6 0.000000014 0.000000360 0.000000122 27 6 0.000000491 0.000001391 0.000000455 28 6 0.000000479 0.000001806 0.000000578 29 6 0.000000088 0.000001142 0.000000448 30 6 -0.000000406 0.000000074 0.000000144 31 6 -0.000000493 -0.000000270 -0.000000027 32 1 -0.000002766 0.000002875 0.000001926 33 1 -0.000002562 0.000000835 0.000001036 34 1 0.000000473 0.000000562 0.000000059 35 1 0.000000106 -0.000001718 -0.000000739 36 1 0.000000053 -0.000003245 -0.000001328 37 1 -0.000000254 -0.000002156 -0.000000824 38 1 0.000000081 -0.000001175 -0.000000535 39 1 0.000001798 0.000001544 0.000000135 40 1 0.000001491 0.000000533 -0.000000205 41 1 0.000000819 0.000001974 0.000000587 42 1 0.000000108 0.000001446 0.000000578 43 1 -0.000000824 -0.000000468 0.000000040 44 1 -0.000001841 -0.000000896 0.000000135 45 1 -0.000001461 -0.000000563 0.000000181 46 1 0.000002227 -0.000000192 -0.000000695 47 1 0.000002255 -0.000001623 -0.000001278 48 1 0.000001920 -0.000000638 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003245 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000080 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= 1.59D-11 DEPred=-5.17D-12 R=-3.08D+00 Trust test=-3.08D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.76558004D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 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0.01259 D29 3.14125 0.00000 0.00000 0.00001 0.00001 3.14126 D30 0.94911 0.00000 0.00000 0.00002 0.00002 0.94913 D31 3.07601 -0.00000 0.00000 0.00002 0.00002 3.07603 D32 -1.09154 0.00000 0.00000 0.00002 0.00002 -1.09152 D33 3.06956 0.00000 0.00000 0.00001 0.00001 3.06957 D34 -1.08673 0.00000 0.00000 0.00001 0.00001 -1.08671 D35 1.02891 0.00000 0.00000 0.00001 0.00001 1.02892 D36 -1.10849 0.00000 0.00000 0.00001 0.00001 -1.10848 D37 1.01841 -0.00000 0.00000 0.00001 0.00001 1.01842 D38 3.13404 0.00000 0.00000 0.00001 0.00001 3.13405 D39 -1.01037 0.00000 0.00000 0.00001 0.00001 -1.01037 D40 1.11268 0.00000 0.00000 0.00001 0.00001 1.11269 D41 -3.10571 0.00000 0.00000 0.00001 0.00001 -3.10571 D42 -3.12585 0.00000 0.00000 0.00001 0.00001 -3.12585 D43 -1.00280 0.00000 0.00000 0.00001 0.00001 -1.00279 D44 1.06200 0.00000 0.00000 0.00001 0.00001 1.06200 D45 1.05290 0.00000 0.00000 0.00000 0.00000 1.05290 D46 -3.10724 0.00000 0.00000 0.00001 0.00001 -3.10723 D47 -1.04244 -0.00000 0.00000 0.00001 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D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-6.704534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962972 7.948285 6.665632 2 9 0 -2.010519 10.803500 2.889479 3 9 0 2.351584 9.527659 -0.056471 4 8 0 1.107007 8.410718 4.443498 5 7 0 1.133758 11.171684 5.057075 6 7 0 2.183364 10.902678 5.859208 7 7 0 2.699734 12.558026 4.411460 8 7 0 -0.483234 7.355950 6.490833 9 7 0 3.712844 4.223803 12.038472 10 6 0 3.095152 11.758141 5.437174 11 6 0 1.460152 12.154693 4.198933 12 6 0 -0.086811 10.393282 5.138237 13 6 0 -0.044892 9.172967 4.183262 14 6 0 -1.330328 8.308381 4.366548 15 6 0 -1.303935 7.079803 3.447379 16 6 0 -1.463456 7.861259 5.799175 17 6 0 -2.194624 7.256391 8.036299 18 6 0 -0.876046 7.013167 7.769878 19 6 0 2.938080 4.697229 11.319829 20 6 0 0.107401 6.424087 8.696798 21 6 0 -0.143038 6.371320 10.074291 22 6 0 0.779572 5.802868 10.938215 23 6 0 1.975700 5.284902 10.427242 24 6 0 2.242318 5.339634 9.054888 25 6 0 1.310056 5.907178 8.199051 26 6 0 0.061696 9.664240 2.744583 27 6 0 1.175939 9.352368 1.966552 28 6 0 1.266822 9.841271 0.672428 29 6 0 0.287975 10.639874 0.103573 30 6 0 -0.828552 10.957018 0.870756 31 6 0 -0.919284 10.467360 2.162881 32 1 0 4.076024 11.811304 5.887825 33 1 0 0.771369 12.538930 3.458923 34 1 0 0.972245 7.973949 5.304226 35 1 0 -2.195424 8.928848 4.119150 36 1 0 -2.751106 7.052103 8.938934 37 1 0 -1.057120 6.791725 10.479500 38 1 0 0.584328 5.765161 12.003831 39 1 0 3.171228 4.936881 8.667233 40 1 0 1.505655 5.947019 7.133785 41 1 0 1.965943 8.735293 2.374549 42 1 0 0.401520 11.001154 -0.911369 43 1 0 -1.627570 11.577924 0.483184 44 1 0 -0.935367 11.038185 4.904231 45 1 0 -0.170910 10.053425 6.171994 46 1 0 -0.416203 6.479053 3.655962 47 1 0 -2.191976 6.465900 3.611642 48 1 0 -1.283461 7.386418 2.399202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828948 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660091 4.226032 4.800651 0.000000 5 N 5.455360 3.836731 5.507655 2.828449 0.000000 6 N 5.988616 5.139822 6.075708 3.061476 1.348130 7 N 7.641809 5.251788 5.409875 4.442744 2.188846 8 N 2.555487 5.214206 7.457862 2.798747 4.385220 9 N 9.343752 12.639358 13.276730 9.055621 10.181584 10 C 7.261197 5.785323 5.975623 4.018127 2.082181 11 C 6.583502 3.947904 5.079805 3.768537 1.345083 12 C 4.072253 2.987614 5.803453 2.416283 1.449926 13 C 4.022088 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978256 5.882704 2.440696 3.840188 15 C 3.723415 3.830983 5.624214 2.928520 5.027619 16 C 1.734033 4.174014 7.184707 2.957541 4.272604 17 C 1.716917 6.253449 9.556128 5.014126 5.939985 18 C 2.539501 6.282670 8.831308 4.117092 5.356480 19 C 8.188610 11.525882 12.373246 8.026627 9.186742 20 C 3.984471 7.575605 9.554487 4.799633 6.069651 21 C 4.696574 8.645995 10.900365 6.117809 7.060182 22 C 6.071608 9.877908 11.714453 7.006386 7.971037 23 C 6.755280 10.156905 11.315940 6.806654 8.012600 24 C 6.293540 9.271069 10.028378 5.655564 7.157110 25 C 4.977576 7.949323 9.074486 4.518088 6.133361 26 C 5.240967 2.369173 3.620518 2.355908 2.961304 27 C 6.417428 3.620925 2.346378 2.650796 3.586506 28 C 7.575819 4.072120 1.344007 4.036458 4.583975 29 C 7.802174 3.615401 2.349706 4.947211 5.053251 30 C 6.869411 2.344324 3.607781 4.795260 4.628391 31 C 5.549519 1.353413 4.062898 3.679246 3.617652 32 H 8.066930 6.859427 6.597225 4.739738 3.123490 33 H 6.730699 3.327895 4.891097 4.257250 2.134192 34 H 4.164135 4.768044 5.749232 0.974567 3.211336 35 H 2.834643 2.249577 6.202392 3.358529 4.122313 36 H 2.452740 7.156629 10.634055 6.077813 6.865270 37 H 4.417635 8.637808 11.406633 6.613464 7.306619 38 H 6.770949 10.732637 12.756585 8.026880 8.819852 39 H 7.120630 9.728831 9.891919 5.845382 7.487142 40 H 4.918624 7.345952 8.076903 3.669656 5.634550 41 H 6.582322 4.511638 2.585812 2.263552 3.718128 42 H 8.834634 4.505935 2.589361 5.990215 6.015611 43 H 7.292478 2.556685 4.508712 5.761354 5.358212 44 H 4.094043 2.295703 6.139569 3.359636 2.079053 45 H 3.531416 3.836883 6.740414 2.705413 2.048342 46 H 4.207468 4.672278 5.544079 2.582966 5.136757 47 H 3.481200 4.401047 6.593433 3.918877 5.940891 48 H 4.619402 3.527808 4.881475 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482072 6.443344 0.000000 9 N 9.226591 11.342706 7.628481 0.000000 10 C 1.319579 1.359508 5.770124 10.036181 0.000000 11 C 2.201611 1.320761 5.661934 11.376820 2.088952 12 C 2.435770 3.602660 3.348440 10.005653 3.475211 13 C 3.281131 4.363906 2.969610 10.015944 4.256207 14 C 4.615673 5.856868 2.477354 10.048671 5.712439 15 C 5.708987 6.853448 3.164241 10.350444 6.722953 16 C 4.749013 6.427871 1.301753 8.885606 6.008131 17 C 6.099336 8.074747 2.308080 7.753203 7.416396 18 C 5.304615 7.403421 1.381215 6.859982 6.612616 19 C 8.300335 10.467784 6.487941 1.157946 9.191668 20 C 5.693796 7.918934 2.466475 5.385838 6.928487 21 C 6.611526 8.855752 3.731809 4.830907 7.810670 22 C 7.333144 9.587372 4.877084 3.508290 8.431407 23 C 7.243581 9.466371 5.082412 2.596086 8.249653 24 C 6.415863 8.595106 4.250711 3.508461 7.417035 25 C 5.585029 7.778871 2.869292 4.832008 6.711803 26 C 3.966874 4.255788 4.433908 11.371262 4.564682 27 C 4.309424 4.309963 5.216096 11.583680 4.638571 28 C 5.373018 4.838839 6.564553 12.912240 5.451604 29 C 6.065385 5.296582 7.223297 13.976320 6.130095 30 C 5.827456 5.248678 6.683727 13.808633 6.073666 31 C 4.845488 4.745976 5.348101 12.568450 5.338802 32 H 2.099663 2.152073 6.403173 9.774075 1.080750 33 H 3.229925 2.150880 6.134313 12.304564 3.150092 34 H 3.217494 4.979460 1.976962 8.180742 4.341027 35 H 5.108580 6.100734 3.321217 10.943525 6.142661 36 H 6.975716 8.973564 3.350934 7.706430 8.281778 37 H 6.981960 9.175254 4.069049 5.637125 8.205590 38 H 8.167459 10.404905 5.836390 3.487778 9.238021 39 H 6.667204 8.741611 4.893230 3.488135 7.547758 40 H 5.161626 7.248606 2.520744 5.647753 6.258924 41 H 4.109462 4.393262 4.984461 10.807248 4.448865 42 H 7.001813 6.003179 8.298367 14.986519 6.937772 43 H 6.624259 5.926004 7.431448 14.701286 6.846795 44 H 3.264479 3.970731 4.034921 10.905919 4.128856 45 H 2.522235 4.196797 2.734150 9.136937 3.756751 46 H 5.583949 6.872682 2.968153 9.612578 6.585674 47 H 6.624209 7.853824 3.464352 10.531162 7.700266 48 H 6.029477 6.830854 4.169261 11.308436 6.893003 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340074 1.550130 0.000000 14 C 4.754891 2.547282 1.559951 0.000000 15 C 5.827480 3.914017 2.551087 1.534592 0.000000 16 C 5.435240 2.956879 2.518745 1.506673 2.483358 17 C 7.216379 4.762533 4.810458 3.914175 4.677895 18 C 6.681674 4.355870 4.268415 3.669688 4.344137 19 C 10.416583 8.933480 8.936495 8.922323 9.254557 20 C 7.409492 5.334377 5.286922 4.936466 5.475238 21 C 8.398658 6.367415 6.524040 6.143306 6.765028 22 C 9.285838 7.447299 7.593859 7.342757 7.879352 23 C 9.287177 7.636954 7.628049 7.536794 7.918091 24 C 8.404589 6.804731 6.607459 6.599833 6.859173 25 C 7.419900 5.607579 5.350498 5.236935 5.548548 26 C 3.205179 2.506618 1.523977 2.531176 3.006357 27 C 3.594069 3.568981 2.537009 3.623708 3.675210 28 C 4.222030 4.698988 3.806990 4.768800 4.683465 29 C 4.521134 5.054613 4.348158 5.121300 5.137053 30 C 4.212998 4.367994 3.843131 4.414478 4.679505 31 C 3.557291 3.090508 2.553812 3.112281 3.643273 32 H 3.132580 4.461150 5.181535 6.619168 7.568806 33 H 1.081515 2.856637 3.538454 4.810245 5.840299 34 H 4.351822 2.646191 1.931004 2.508571 3.070566 35 H 4.876031 2.762128 2.165293 1.092967 2.159861 36 H 8.138717 5.719024 5.868396 4.950107 5.679106 37 H 8.633864 6.514737 6.807168 6.304211 7.042346 38 H 10.124704 8.307004 8.553968 8.274175 8.860401 39 H 8.659694 7.269178 6.956569 7.080036 7.201811 40 H 6.866633 5.127125 4.638591 4.612638 4.771434 41 H 3.908517 3.821086 2.739791 3.875011 3.818862 42 H 5.344768 6.099648 5.431097 6.173065 6.106083 43 H 4.865540 5.044485 4.688205 5.085152 5.396692 44 H 2.735425 1.091195 2.189014 2.810147 4.234035 45 H 3.311897 1.091434 2.178565 2.765694 4.189236 46 H 6.002368 4.198431 2.770034 2.164948 1.092005 47 H 6.785670 4.710259 3.502132 2.169575 1.092006 48 H 5.788168 4.239754 2.812237 2.173169 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702041 0.000000 20 C 3.595729 2.535411 1.474233 4.227892 0.000000 21 C 4.715935 3.024198 2.501917 3.721187 1.401068 22 C 5.973096 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539947 4.939427 3.765123 2.454939 2.421185 25 C 4.155743 3.758943 2.487256 3.722055 1.400474 26 C 3.861005 6.236262 5.758570 10.318896 6.777133 27 C 4.886595 7.252285 6.584914 10.595246 7.417062 28 C 6.136644 8.537553 7.934976 11.942420 8.798404 29 C 6.574808 8.974374 8.560384 12.966976 9.573347 30 C 5.854583 8.179596 7.946955 12.749729 9.092326 31 C 4.506720 6.814239 6.585722 11.490142 7.752046 32 H 6.804157 8.042648 7.147533 9.022840 7.256886 33 H 5.687867 7.593069 7.199470 11.312858 8.078830 34 H 2.488034 4.243603 3.227804 7.126631 3.828781 35 H 2.120851 4.259245 4.328788 9.803532 5.703656 36 H 3.488676 1.079887 2.209991 6.601585 2.936681 37 H 4.818138 2.734787 2.724679 4.588539 2.160855 38 H 6.861836 5.068299 4.649363 2.673665 3.405600 39 H 6.185308 5.879675 4.636446 2.673585 3.405832 40 H 3.776389 4.027537 2.685849 4.597476 2.150748 41 H 4.924710 7.180033 6.336575 9.862506 6.983314 42 H 7.639927 10.041114 9.638478 13.991991 10.646733 43 H 6.488474 8.720478 8.631205 13.624316 9.850665 44 H 3.342553 5.069274 4.941277 9.816884 6.063071 45 H 2.572015 3.923576 3.506226 8.053251 4.429919 46 H 2.756917 4.791073 4.173851 8.553418 5.068255 47 H 2.695008 4.494716 4.395691 9.426655 5.581012 48 H 3.437686 5.711741 5.399024 10.228916 6.520758 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038026 9.086316 9.047942 7.954701 6.739817 27 C 8.738523 9.656438 9.421633 8.214847 7.122595 28 C 10.120440 11.042304 10.789782 9.564620 8.492880 29 C 10.854564 11.875511 11.751693 10.584802 9.432912 30 C 10.305514 11.423881 11.461376 10.390633 9.153056 31 C 8.942624 10.082167 10.175385 9.153637 7.886734 32 H 8.057320 8.513186 8.222627 7.434735 6.917445 33 H 9.090581 10.065506 10.130588 9.236254 8.169402 34 H 5.154202 6.040905 5.872238 4.756066 3.572907 35 H 6.798305 8.069820 8.394560 7.545696 6.169641 36 H 2.924812 4.245397 5.261251 5.280178 4.283844 37 H 1.084657 2.135812 3.386923 3.876129 3.403880 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325995 9.129237 8.760773 7.498921 6.507937 42 H 11.933845 12.945182 12.795221 11.608946 10.477298 43 H 11.013714 12.184140 12.307314 11.285673 10.016068 44 H 7.009775 8.170588 8.489890 7.732989 6.498076 45 H 5.365315 6.456587 6.741950 6.029476 4.847018 46 H 6.425043 7.410689 7.279933 6.124900 4.893533 47 H 6.780334 7.934002 8.075685 7.110581 5.798338 48 H 7.825470 8.926280 8.915600 7.805036 6.523245 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532150 5.461981 6.242837 7.012783 7.067931 33 H 3.045942 3.541896 3.909910 3.885673 3.429403 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743142 4.022330 4.969865 5.021926 4.066187 36 H 7.287324 8.326284 9.605119 10.008582 9.167337 37 H 8.326585 9.165900 10.529914 11.147977 10.475203 38 H 10.060300 10.675440 12.061557 12.863390 12.365151 39 H 8.191147 8.269028 9.570617 10.685202 10.631338 40 H 5.930247 6.197210 7.547938 8.539878 8.353092 41 H 2.150819 1.082288 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746988 3.991185 4.918374 4.970064 4.035706 45 H 3.457270 4.471155 5.688349 6.113938 5.417758 46 H 3.347299 3.693909 4.799850 5.516137 5.289572 47 H 4.007518 4.730843 5.656447 5.989889 5.435211 48 H 2.667809 3.178175 3.938527 4.280689 3.910534 31 32 33 34 35 31 C 0.000000 32 H 6.374519 0.000000 33 H 2.971437 4.165302 0.000000 34 H 4.434302 4.969841 4.927936 0.000000 35 H 2.796881 7.125154 4.719158 3.514309 0.000000 36 H 7.806051 8.863913 8.517254 5.284339 5.202044 37 H 9.093704 8.522254 9.255390 5.683259 6.805665 38 H 11.009806 9.281881 10.905704 7.064979 8.938911 39 H 9.467053 7.470037 9.522445 5.036777 8.088375 40 H 7.143088 6.522963 7.582683 2.782131 5.628260 41 H 3.371854 5.124197 4.131650 3.185920 4.516422 42 H 3.388285 7.770930 4.647687 6.937098 6.028656 43 H 2.134573 7.861017 3.941252 6.556686 4.534348 44 H 2.800197 5.165192 2.693344 3.631601 2.579418 45 H 4.099316 4.605143 3.798208 2.526667 3.094753 46 H 4.288237 7.320807 6.178290 2.622837 3.062951 47 H 4.441884 8.546471 6.759174 3.892473 2.514695 48 H 3.111379 7.776515 5.647452 3.724590 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304502 0.000000 38 H 4.709027 2.464097 0.000000 39 H 6.294603 4.960210 4.302439 0.000000 40 H 4.753923 4.298274 4.959765 2.479108 0.000000 41 H 8.256804 8.866036 10.171215 7.448390 5.535039 42 H 11.070796 12.231060 13.937412 11.670318 9.564930 43 H 9.656349 11.097722 13.092212 11.580612 9.260382 44 H 5.955214 7.009341 8.973214 8.261369 6.070377 45 H 4.829213 5.475277 7.278044 6.601146 4.538555 46 H 5.804304 6.860700 8.437868 6.353014 4.008971 47 H 5.388534 6.968611 8.867228 7.527341 5.132953 48 H 6.710725 8.105313 9.917964 8.070483 5.680432 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528765 0.000000 44 H 4.485555 5.967399 4.507341 0.000000 45 H 4.552384 7.169372 6.067002 1.778024 0.000000 46 H 3.522393 6.479088 6.126371 4.755354 4.377981 47 H 4.895797 6.910310 6.019850 4.914839 4.848757 48 H 3.518337 5.183180 4.621500 4.442043 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722456 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869291141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000095 -0.000007 -0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2037 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1109 590. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 5 cycles NFock= 5 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 -0.000000028 -0.000002857 -0.000001197 2 9 -0.000000890 -0.000001387 -0.000000282 3 9 0.000001043 0.000002802 0.000000888 4 8 0.000000312 0.000000860 0.000000168 5 7 -0.000001649 0.000000795 0.000000926 6 7 -0.000002155 0.000001386 0.000001137 7 7 -0.000002917 0.000002259 0.000001512 8 7 0.000000576 -0.000000934 -0.000000482 9 7 0.000001372 0.000001179 0.000000240 10 6 -0.000002735 0.000002026 0.000001732 11 6 -0.000002309 0.000001244 0.000000973 12 6 -0.000001657 -0.000000134 0.000000442 13 6 0.000000153 -0.000000053 -0.000000191 14 6 0.000000121 -0.000001364 -0.000000643 15 6 0.000001969 -0.000000779 -0.000000900 16 6 0.000000634 -0.000001349 -0.000000820 17 6 0.000000330 -0.000002554 -0.000001148 18 6 0.000000462 -0.000001533 -0.000000572 19 6 0.000001209 0.000000820 0.000000077 20 6 0.000000676 -0.000000900 -0.000000708 21 6 0.000000171 -0.000001284 -0.000000643 22 6 0.000000288 -0.000000875 -0.000000293 23 6 0.000000922 0.000000251 -0.000000341 24 6 0.000001590 0.000000675 -0.000000039 25 6 0.000000945 0.000000282 -0.000000255 26 6 -0.000000165 0.000000390 0.000000307 27 6 0.000000461 0.000001526 0.000000399 28 6 0.000000603 0.000001767 0.000000603 29 6 -0.000000027 0.000001093 0.000000494 30 6 -0.000000497 0.000000098 0.000000140 31 6 -0.000000510 -0.000000267 0.000000111 32 1 -0.000002788 0.000002926 0.000001932 33 1 -0.000002624 0.000000712 0.000001037 34 1 0.000000535 0.000000501 0.000000188 35 1 0.000000132 -0.000001766 -0.000000743 36 1 -0.000000008 -0.000003213 -0.000001354 37 1 -0.000000238 -0.000002276 -0.000000854 38 1 0.000000067 -0.000001255 -0.000000520 39 1 0.000001798 0.000001588 0.000000137 40 1 0.000001529 0.000000586 -0.000000156 41 1 0.000000876 0.000001952 0.000000556 42 1 0.000000082 0.000001454 0.000000536 43 1 -0.000000775 -0.000000498 -0.000000002 44 1 -0.000001774 -0.000000896 0.000000142 45 1 -0.000001434 -0.000000568 0.000000134 46 1 0.000002212 -0.000000255 -0.000000682 47 1 0.000002232 -0.000001597 -0.000001265 48 1 0.000001877 -0.000000579 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003213 RMS 0.000001230 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 0.000000066 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -1.91D-11 DEPred=-6.70D-11 R= 2.85D-01 Trust test= 2.85D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-6.72243440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023879D-03 Quartic linear search produced a step of -0.43488. Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 -0.00000 0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91243 0.00000 -0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 -0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 -0.00000 0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 0.00000 1.92540 A27 1.93817 -0.00000 -0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 -0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 -0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 -0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 -0.00000 0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10938 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 -0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 -0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 -0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 -0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 -0.00000 0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 -0.00000 -0.00000 0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 0.00000 -0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 -0.00000 0.00000 2.08374 A65 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 -0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 -0.00000 -0.00000 0.00000 -0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 -0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 0.00000 0.00000 -0.00000 0.00000 2.09771 A77 2.12317 -0.00000 -0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 -0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 -0.00000 -0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 -0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 -0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 0.00000 0.00000 -0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 -0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 -0.00000 0.00000 -0.00000 -0.00026 D2 3.12093 -0.00000 -0.00000 0.00000 0.00000 3.12093 D3 0.00716 0.00000 -0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 -0.00000 -0.00000 -0.00000 -3.11270 D5 1.23918 0.00000 0.00001 0.00000 0.00001 1.23919 D6 -0.88045 -0.00000 0.00001 0.00000 0.00001 -0.88044 D7 -2.97873 -0.00000 0.00001 0.00000 0.00001 -2.97872 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 0.00000 -0.00000 -0.00000 -0.00000 3.08486 D10 -0.00736 -0.00000 -0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D12 -3.07936 -0.00000 0.00000 0.00000 0.00000 -3.07936 D13 0.07107 -0.00000 0.00000 0.00000 0.00000 0.07107 D14 -1.57111 -0.00000 -0.00001 0.00000 -0.00001 -1.57113 D15 2.57390 -0.00000 -0.00002 0.00000 -0.00001 2.57388 D16 0.52133 -0.00000 -0.00002 0.00000 -0.00001 0.52131 D17 1.49401 -0.00000 -0.00002 -0.00000 -0.00002 1.49400 D18 -0.64416 -0.00000 -0.00002 -0.00000 -0.00002 -0.64418 D19 -2.69673 -0.00000 -0.00002 -0.00000 -0.00002 -2.69675 D20 -0.00317 -0.00000 -0.00000 -0.00000 -0.00000 -0.00317 D21 3.13163 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 0.00000 0.00000 -0.00000 0.00000 -3.13572 D24 0.00498 0.00000 0.00000 0.00000 0.00000 0.00498 D25 3.13729 0.00000 0.00000 -0.00000 -0.00000 3.13729 D26 -0.00672 0.00000 0.00000 -0.00000 0.00000 -0.00672 D27 -3.12763 0.00000 0.00000 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D100 0.00420 -0.00000 0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 -0.00000 0.00000 -0.00000 0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 -0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D109 3.14025 0.00000 -0.00000 0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 -0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 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=-1.906382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962960 7.948326 6.665649 2 9 0 -2.010526 10.803489 2.889468 3 9 0 2.351587 9.527653 -0.056469 4 8 0 1.107009 8.410733 4.443506 5 7 0 1.133752 11.171697 5.057069 6 7 0 2.183347 10.902704 5.859221 7 7 0 2.699739 12.558025 4.411449 8 7 0 -0.483232 7.355952 6.490837 9 7 0 3.712835 4.223758 12.038458 10 6 0 3.095142 11.758158 5.437183 11 6 0 1.460159 12.154689 4.198913 12 6 0 -0.086818 10.393296 5.138230 13 6 0 -0.044893 9.172975 4.183262 14 6 0 -1.330326 8.308384 4.366552 15 6 0 -1.303925 7.079801 3.447391 16 6 0 -1.463451 7.861272 5.799183 17 6 0 -2.194613 7.256428 8.036314 18 6 0 -0.876040 7.013181 7.769886 19 6 0 2.938074 4.697195 11.319819 20 6 0 0.107404 6.424089 8.696801 21 6 0 -0.143044 6.371293 10.074292 22 6 0 0.779562 5.802830 10.938211 23 6 0 1.975698 5.284880 10.427236 24 6 0 2.242324 5.339640 9.054886 25 6 0 1.310065 5.907196 8.199053 26 6 0 0.061694 9.664239 2.744581 27 6 0 1.175940 9.352368 1.966553 28 6 0 1.266822 9.841264 0.672426 29 6 0 0.287972 10.639858 0.103565 30 6 0 -0.828558 10.957001 0.870745 31 6 0 -0.919289 10.467352 2.162873 32 1 0 4.076007 11.811329 5.887846 33 1 0 0.771386 12.538913 3.458887 34 1 0 0.972246 7.973962 5.304232 35 1 0 -2.195425 8.928845 4.119150 36 1 0 -2.751093 7.052155 8.938954 37 1 0 -1.057133 6.791683 10.479503 38 1 0 0.584311 5.765099 12.003825 39 1 0 3.171239 4.936901 8.667229 40 1 0 1.505671 5.947059 7.133789 41 1 0 1.965946 8.735299 2.374555 42 1 0 0.401516 11.001132 -0.911379 43 1 0 -1.627579 11.577901 0.483168 44 1 0 -0.935374 11.038198 4.904217 45 1 0 -0.170922 10.053445 6.171989 46 1 0 -0.416191 6.479056 3.655980 47 1 0 -2.191964 6.465895 3.611657 48 1 0 -1.283451 7.386410 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828937 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660085 4.226031 4.800652 0.000000 5 N 5.455336 3.836738 5.507656 2.828444 0.000000 6 N 5.988585 5.139829 6.075727 3.061481 1.348130 7 N 7.641786 5.251801 5.409866 4.442729 2.188846 8 N 2.555487 5.214211 7.457862 2.798749 4.385229 9 N 9.343754 12.639373 13.276730 9.055628 10.181617 10 C 7.261167 5.785334 5.975637 4.018123 2.082180 11 C 6.583484 3.947916 5.079787 3.768521 1.345083 12 C 4.072233 2.987615 5.803452 2.416282 1.449926 13 C 4.022079 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978255 5.882705 2.440696 3.840188 15 C 3.723428 3.830982 5.624214 2.928520 5.027618 16 C 1.734033 4.174012 7.184706 2.957539 4.272600 17 C 1.716917 6.253444 9.556126 5.014121 5.939970 18 C 2.539502 6.282673 8.831307 4.117092 5.356481 19 C 8.188611 11.525897 12.373246 8.026634 9.186772 20 C 3.984471 7.575612 9.554487 4.799635 6.069664 21 C 4.696574 8.646014 10.900373 6.117819 7.060213 22 C 6.071608 9.877928 11.714460 7.006396 7.971074 23 C 6.755281 10.156918 11.315940 6.806659 8.012626 24 C 6.293542 9.271071 10.028368 5.655562 7.157119 25 C 4.977578 7.949321 9.074476 4.518082 6.133361 26 C 5.240960 2.369173 3.620518 2.355908 2.961306 27 C 6.417424 3.620924 2.346378 2.650796 3.586506 28 C 7.575816 4.072120 1.344007 4.036458 4.583978 29 C 7.802169 3.615401 2.349706 4.947211 5.053256 30 C 6.869404 2.344325 3.607781 4.795260 4.628398 31 C 5.549511 1.353413 4.062899 3.679246 3.617658 32 H 8.066897 6.859439 6.597248 4.739738 3.123490 33 H 6.730687 3.327907 4.891058 4.257227 2.134192 34 H 4.164127 4.768044 5.749231 0.974567 3.211337 35 H 2.834640 2.249577 6.202394 3.358529 4.122316 36 H 2.452739 7.156622 10.634053 6.077808 6.865251 37 H 4.417634 8.637835 11.406648 6.613479 7.306660 38 H 6.770948 10.732663 12.756597 8.026894 8.819898 39 H 7.120632 9.728827 9.891903 5.845374 7.487142 40 H 4.918627 7.345939 8.076883 3.669639 5.634531 41 H 6.582320 4.511638 2.585811 2.263553 3.718126 42 H 8.834630 4.505935 2.589361 5.990215 6.015616 43 H 7.292471 2.556686 4.508712 5.761354 5.358220 44 H 4.094027 2.295704 6.139565 3.359636 2.079054 45 H 3.531389 3.836881 6.740415 2.705414 2.048342 46 H 4.207481 4.672277 5.544080 2.582966 5.136755 47 H 3.481222 4.401045 6.593434 3.918876 5.940890 48 H 4.619413 3.527806 4.881476 3.307971 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482078 6.443347 0.000000 9 N 9.226626 11.342735 7.628481 0.000000 10 C 1.319579 1.359508 5.770126 10.036212 0.000000 11 C 2.201611 1.320761 5.661940 11.376849 2.088952 12 C 2.435770 3.602660 3.348454 10.005684 3.475211 13 C 3.281136 4.363902 2.969615 10.015956 4.256208 14 C 4.615674 5.856866 2.477354 10.048671 5.712438 15 C 5.708990 6.853442 3.164231 10.350425 6.722952 16 C 4.749005 6.427865 1.301753 8.885606 6.008122 17 C 6.099311 8.074730 2.308079 7.753205 7.416372 18 C 5.304609 7.403417 1.381215 6.859983 6.612609 19 C 8.300366 10.467809 6.487942 1.157946 9.191695 20 C 5.693803 7.918940 2.466475 5.385839 6.928490 21 C 6.611551 8.855781 3.731814 4.830907 7.810694 22 C 7.333176 9.587406 4.877087 3.508290 8.431438 23 C 7.243606 9.466391 5.082412 2.596086 8.249673 24 C 6.415873 8.595104 4.250708 3.508462 7.417037 25 C 5.585027 7.778860 2.869288 4.832008 6.711794 26 C 3.966886 4.255787 4.433911 11.371272 4.564691 27 C 4.309440 4.309955 5.216098 11.583685 4.638581 28 C 5.373035 4.838836 6.564554 12.912244 5.451618 29 C 6.065402 5.296588 7.223298 13.976327 6.130112 30 C 5.827470 5.248689 6.683730 13.808644 6.073683 31 C 4.845500 4.745985 5.348105 12.568462 5.338815 32 H 2.099663 2.152073 6.403174 9.774106 1.080750 33 H 3.229925 2.150880 6.134319 12.304592 3.150092 34 H 3.217500 4.979451 1.976963 8.180749 4.341026 35 H 5.108581 6.100738 3.321219 10.943529 6.142664 36 H 6.975684 8.973543 3.350934 7.706434 8.281746 37 H 6.981992 9.175296 4.069056 5.637124 8.205623 38 H 8.167500 10.404953 5.836394 3.487778 9.238063 39 H 6.667207 8.741596 4.893225 3.488135 7.547750 40 H 5.161607 7.248573 2.520735 5.647753 6.258895 41 H 4.109477 4.393247 4.984461 10.807250 4.448870 42 H 7.001831 6.003186 8.298369 14.986525 6.937792 43 H 6.624273 5.926020 7.431452 14.701299 6.846813 44 H 3.264477 3.970735 4.034938 10.905954 4.128856 45 H 2.522230 4.196797 2.734167 9.136974 3.756748 46 H 5.583953 6.872672 2.968141 9.612553 6.585671 47 H 6.624210 7.853819 3.464339 10.531136 7.700265 48 H 6.029483 6.830849 4.169253 11.308417 6.893005 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956877 2.518744 1.506673 2.483359 17 C 7.216369 4.762524 4.810454 3.914174 4.677899 18 C 6.681675 4.355877 4.268417 3.669688 4.344132 19 C 10.416610 8.933509 8.936506 8.922322 9.254538 20 C 7.409502 5.334394 5.286928 4.936465 5.475227 21 C 8.398691 6.367447 6.524055 6.143310 6.765017 22 C 9.285875 7.447334 7.593876 7.342761 7.879338 23 C 9.287199 7.636981 7.628059 7.536794 7.918074 24 C 8.404591 6.804743 6.607460 6.599828 6.859157 25 C 7.419894 5.607585 5.350495 5.236929 5.548534 26 C 3.205172 2.506618 1.523976 2.531176 3.006356 27 C 3.594053 3.568981 2.537009 3.623709 3.675211 28 C 4.222017 4.698987 3.806990 4.768801 4.683465 29 C 4.521129 5.054613 4.348157 5.121300 5.137053 30 C 4.213002 4.367994 3.843130 4.414478 4.679505 31 C 3.557294 3.090508 2.553811 3.112281 3.643272 32 H 3.132580 4.461150 5.181538 6.619168 7.568807 33 H 1.081515 2.856638 3.538441 4.810241 5.840287 34 H 4.351813 2.646196 1.931005 2.508569 3.070559 35 H 4.876035 2.762130 2.165293 1.092967 2.159861 36 H 8.138703 5.719011 5.868390 4.950106 5.679113 37 H 8.633910 6.514778 6.807190 6.304220 7.042338 38 H 10.124753 8.307046 8.553989 8.274181 8.860386 39 H 8.659684 7.269183 6.956565 7.080029 7.201793 40 H 6.866604 5.127115 4.638577 4.612628 4.771421 41 H 3.908495 3.821086 2.739792 3.875012 3.818862 42 H 5.344764 6.099648 5.431097 6.173065 6.106083 43 H 4.865549 5.044485 4.688204 5.085152 5.396691 44 H 2.735431 1.091195 2.189015 2.810151 4.234038 45 H 3.311899 1.091434 2.178565 2.765693 4.189235 46 H 6.002356 4.198432 2.770034 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973098 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400474 26 C 3.861004 6.236259 5.758571 10.318904 6.777137 27 C 4.886595 7.252283 6.584914 10.595250 7.417064 28 C 6.136644 8.537550 7.934976 11.942424 8.798405 29 C 6.574807 8.974372 8.560385 12.966982 9.573350 30 C 5.854582 8.179593 7.946957 12.749739 9.092331 31 C 4.506719 6.814235 6.585724 11.490153 7.752051 32 H 6.804147 8.042619 7.147522 9.022866 7.256886 33 H 5.687865 7.593065 7.199475 11.312883 8.078842 34 H 2.488030 4.243598 3.227802 7.126637 3.828783 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734780 2.724680 4.588539 2.160855 38 H 6.861840 5.068296 4.649363 2.673666 3.405600 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027543 2.685849 4.597475 2.150748 41 H 4.924710 7.180031 6.336575 9.862508 6.983314 42 H 7.639926 10.041112 9.638479 13.991996 10.646735 43 H 6.488474 8.720475 8.631207 13.624328 9.850671 44 H 3.342557 5.069270 4.941289 9.816917 6.063091 45 H 2.572011 3.923563 3.506234 8.053287 4.429940 46 H 2.756918 4.791078 4.173844 8.553394 5.068240 47 H 2.695010 4.494724 4.395685 9.426630 5.580998 48 H 3.437687 5.711744 5.399020 10.228898 6.520748 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038039 9.086330 9.047949 7.954699 6.739812 27 C 8.738533 9.656448 9.421636 8.214841 7.122588 28 C 10.120450 11.042315 10.789785 9.564614 8.492871 29 C 10.854576 11.875524 11.751697 10.584797 9.432904 30 C 10.305529 11.423897 11.461385 10.390631 9.153051 31 C 8.942640 10.082184 10.175395 9.153636 7.886730 32 H 8.057339 8.513213 8.222645 7.434735 6.917434 33 H 9.090616 10.065544 10.130610 9.236254 8.169395 34 H 5.154211 6.040915 5.872243 4.756064 3.572902 35 H 6.798313 8.069828 8.394563 7.545693 6.169638 36 H 2.924805 4.245394 5.261254 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129244 8.760774 7.498914 6.507928 42 H 11.933857 12.945195 12.795225 11.608941 10.477291 43 H 11.013732 12.184158 12.307323 11.285672 10.016064 44 H 7.009812 8.170628 8.489920 7.733005 6.498085 45 H 5.365352 6.456627 6.741982 6.029495 4.847029 46 H 6.425026 7.410668 7.279911 6.124880 4.893516 47 H 6.780316 7.933979 8.075662 7.110562 5.798324 48 H 7.825461 8.926267 8.915584 7.805020 6.523231 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532162 5.461997 6.242858 7.012807 7.067951 33 H 3.045922 3.541863 3.909876 3.885651 3.429394 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743142 4.022331 4.969866 5.021927 4.066187 36 H 7.287318 8.326281 9.605116 10.008578 9.167331 37 H 8.326606 9.165918 10.529932 11.147998 10.475226 38 H 10.060319 10.675456 12.061573 12.863409 12.365174 39 H 8.191139 8.269016 9.570603 10.685190 10.631329 40 H 5.930232 6.197192 7.547920 8.539860 8.353076 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991183 4.918371 4.970061 4.035703 45 H 3.457270 4.471156 5.688349 6.113937 5.417757 46 H 3.347299 3.693910 4.799851 5.516137 5.289572 47 H 4.007518 4.730843 5.656447 5.989888 5.435210 48 H 2.667808 3.178175 3.938527 4.280689 3.910533 31 32 33 34 35 31 C 0.000000 32 H 6.374534 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969842 4.927923 0.000000 35 H 2.796881 7.125156 4.719163 3.514308 0.000000 36 H 7.806046 8.863876 8.517247 5.284333 5.202042 37 H 9.093728 8.522282 9.255441 5.683273 6.805679 38 H 11.009829 9.281920 10.905756 7.064992 8.938922 39 H 9.467046 7.470029 9.522432 5.036770 8.088370 40 H 7.143073 6.522934 7.582653 2.782114 5.628251 41 H 3.371854 5.124210 4.131613 3.185920 4.516424 42 H 3.388285 7.770957 4.647666 6.937098 6.028657 43 H 2.134573 7.861039 3.941253 6.556686 4.534348 44 H 2.800195 5.165191 2.693354 3.631607 2.579423 45 H 4.099315 4.605138 3.798212 2.526675 3.094751 46 H 4.288237 7.320806 6.178272 2.622830 3.062951 47 H 4.441884 8.546471 6.759166 3.892467 2.514694 48 H 3.111378 7.776520 5.647437 3.724584 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304482 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298274 4.959765 2.479107 0.000000 41 H 8.256802 8.866050 10.171227 7.448376 5.535020 42 H 11.070792 12.231080 13.937430 11.670304 9.564913 43 H 9.656344 11.097748 13.092237 11.580604 9.260367 44 H 5.955206 7.009389 8.973263 8.261377 6.070370 45 H 4.829195 5.475322 7.278091 6.601158 4.538550 46 H 5.804311 6.860686 8.437847 6.352993 4.008957 47 H 5.388545 6.968593 8.867204 7.527322 5.132944 48 H 6.710731 8.105308 9.917951 8.070464 5.680418 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967395 4.507339 0.000000 45 H 4.552386 7.169372 6.067001 1.778024 0.000000 46 H 3.522394 6.479088 6.126371 4.755357 4.377981 47 H 4.895798 6.910309 6.019849 4.914843 4.848755 48 H 3.518337 5.183180 4.621499 4.442044 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722455 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868397146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000049 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2396 70. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000002908 -0.000001231 2 9 -0.000000951 -0.000001326 -0.000000279 3 9 0.000001021 0.000002814 0.000000864 4 8 0.000000384 0.000000815 0.000000215 5 7 -0.000001826 0.000000725 0.000000826 6 7 -0.000002141 0.000001363 0.000001020 7 7 -0.000002886 0.000002171 0.000001614 8 7 0.000000545 -0.000000794 -0.000000453 9 7 0.000001308 0.000001266 0.000000184 10 6 -0.000002586 0.000002206 0.000001671 11 6 -0.000002541 0.000001160 0.000001236 12 6 -0.000001394 -0.000000248 0.000000308 13 6 -0.000000097 -0.000000032 -0.000000043 14 6 0.000000476 -0.000001093 -0.000000605 15 6 0.000001812 -0.000000842 -0.000000842 16 6 0.000000541 -0.000001570 -0.000000710 17 6 0.000000196 -0.000002614 -0.000001106 18 6 0.000000502 -0.000001469 -0.000000800 19 6 0.000001090 0.000000831 -0.000000038 20 6 0.000000634 -0.000000892 -0.000000557 21 6 0.000000245 -0.000001376 -0.000000607 22 6 0.000000448 -0.000000863 -0.000000460 23 6 0.000000971 0.000000225 -0.000000195 24 6 0.000001377 0.000000725 0.000000016 25 6 0.000001158 0.000000174 -0.000000239 26 6 -0.000000031 0.000000379 0.000000181 27 6 0.000000458 0.000001446 0.000000464 28 6 0.000000506 0.000001777 0.000000627 29 6 0.000000059 0.000001140 0.000000425 30 6 -0.000000465 0.000000070 0.000000172 31 6 -0.000000488 -0.000000302 0.000000050 32 1 -0.000002754 0.000002906 0.000001933 33 1 -0.000002554 0.000000781 0.000001025 34 1 0.000000499 0.000000558 0.000000105 35 1 0.000000128 -0.000001727 -0.000000736 36 1 0.000000020 -0.000003234 -0.000001318 37 1 -0.000000259 -0.000002201 -0.000000835 38 1 0.000000074 -0.000001220 -0.000000533 39 1 0.000001801 0.000001571 0.000000138 40 1 0.000001507 0.000000564 -0.000000180 41 1 0.000000841 0.000001976 0.000000570 42 1 0.000000094 0.000001449 0.000000559 43 1 -0.000000811 -0.000000479 0.000000018 44 1 -0.000001837 -0.000000896 0.000000113 45 1 -0.000001454 -0.000000541 0.000000168 46 1 0.000002228 -0.000000219 -0.000000689 47 1 0.000002240 -0.000001623 -0.000001275 48 1 0.000001907 -0.000000622 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003234 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000021 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= 4.00D-11 DEPred=-1.91D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-7.55164706D-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= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.830623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962968 7.948298 6.665638 2 9 0 -2.010522 10.803495 2.889474 3 9 0 2.351585 9.527656 -0.056470 4 8 0 1.107007 8.410725 4.443501 5 7 0 1.133757 11.171689 5.057072 6 7 0 2.183356 10.902688 5.859215 7 7 0 2.699740 12.558024 4.411458 8 7 0 -0.483233 7.355954 6.490836 9 7 0 3.712841 4.223785 12.038467 10 6 0 3.095149 11.758146 5.437181 11 6 0 1.460159 12.154690 4.198924 12 6 0 -0.086814 10.393289 5.138233 13 6 0 -0.044893 9.172971 4.183261 14 6 0 -1.330328 8.308384 4.366550 15 6 0 -1.303934 7.079804 3.447384 16 6 0 -1.463454 7.861265 5.799179 17 6 0 -2.194620 7.256402 8.036304 18 6 0 -0.876043 7.013173 7.769881 19 6 0 2.938079 4.697216 11.319825 20 6 0 0.107403 6.424089 8.696800 21 6 0 -0.143041 6.371306 10.074292 22 6 0 0.779568 5.802850 10.938213 23 6 0 1.975700 5.284894 10.427240 24 6 0 2.242322 5.339640 9.054888 25 6 0 1.310062 5.907189 8.199052 26 6 0 0.061695 9.664239 2.744582 27 6 0 1.175939 9.352367 1.966552 28 6 0 1.266822 9.841267 0.672427 29 6 0 0.287973 10.639866 0.103569 30 6 0 -0.828555 10.957010 0.870750 31 6 0 -0.919287 10.467356 2.162877 32 1 0 4.076017 11.811313 5.887840 33 1 0 0.771382 12.538921 3.458905 34 1 0 0.972245 7.973956 5.304230 35 1 0 -2.195425 8.928849 4.119152 36 1 0 -2.751102 7.052118 8.938940 37 1 0 -1.057127 6.791703 10.479501 38 1 0 0.584320 5.765131 12.003828 39 1 0 3.171236 4.936895 8.667232 40 1 0 1.505664 5.947041 7.133787 41 1 0 1.965944 8.735295 2.374551 42 1 0 0.401517 11.001143 -0.911375 43 1 0 -1.627575 11.577913 0.483176 44 1 0 -0.935368 11.038193 4.904223 45 1 0 -0.170916 10.053436 6.171991 46 1 0 -0.416201 6.479055 3.655968 47 1 0 -2.191975 6.465901 3.611649 48 1 0 -1.283461 7.386418 2.399207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828946 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660089 4.226031 4.800651 0.000000 5 N 5.455355 3.836736 5.507655 2.828446 0.000000 6 N 5.988606 5.139827 6.075718 3.061480 1.348130 7 N 7.641804 5.251798 5.409873 4.442738 2.188846 8 N 2.555487 5.214208 7.457862 2.798747 4.385221 9 N 9.343753 12.639365 13.276730 9.055625 10.181597 10 C 7.261187 5.785331 5.975633 4.018127 2.082180 11 C 6.583500 3.947913 5.079796 3.768529 1.345083 12 C 4.072250 2.987615 5.803452 2.416283 1.449926 13 C 4.022087 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840189 15 C 3.723417 3.830980 5.624215 2.928520 5.027619 16 C 1.734033 4.174014 7.184707 2.957539 4.272603 17 C 1.716917 6.253449 9.556128 5.014124 5.939983 18 C 2.539502 6.282672 8.831308 4.117092 5.356481 19 C 8.188611 11.525889 12.373246 8.026630 9.186754 20 C 3.984471 7.575609 9.554487 4.799633 6.069656 21 C 4.696575 8.646005 10.900369 6.117814 7.060197 22 C 6.071608 9.877918 11.714456 7.006391 7.971054 23 C 6.755280 10.156911 11.315940 6.806657 8.012610 24 C 6.293541 9.271069 10.028372 5.655562 7.157111 25 C 4.977577 7.949322 9.074481 4.518084 6.133358 26 C 5.240966 2.369173 3.620518 2.355908 2.961306 27 C 6.417428 3.620924 2.346378 2.650796 3.586506 28 C 7.575819 4.072120 1.344007 4.036458 4.583976 29 C 7.802174 3.615401 2.349706 4.947211 5.053254 30 C 6.869410 2.344325 3.607781 4.795260 4.628396 31 C 5.549518 1.353413 4.062899 3.679246 3.617657 32 H 8.066918 6.859436 6.597240 4.739740 3.123490 33 H 6.730701 3.327905 4.891076 4.257238 2.134192 34 H 4.164132 4.768044 5.749232 0.974567 3.211334 35 H 2.834642 2.249577 6.202395 3.358529 4.122315 36 H 2.452739 7.156629 10.634055 6.077811 6.865267 37 H 4.417635 8.637822 11.406641 6.613472 7.306640 38 H 6.770949 10.732650 12.756591 8.026887 8.819874 39 H 7.120631 9.728828 9.891910 5.845377 7.487137 40 H 4.918625 7.345946 8.076892 3.669646 5.634537 41 H 6.582322 4.511638 2.585811 2.263553 3.718126 42 H 8.834633 4.505935 2.589361 5.990215 6.015614 43 H 7.292477 2.556686 4.508712 5.761354 5.358218 44 H 4.094044 2.295703 6.139565 3.359636 2.079054 45 H 3.531409 3.836881 6.740414 2.705414 2.048342 46 H 4.207470 4.672275 5.544078 2.582967 5.136757 47 H 3.481204 4.401044 6.593435 3.918877 5.940890 48 H 4.619403 3.527804 4.881477 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482071 6.443342 0.000000 9 N 9.226603 11.342715 7.628481 0.000000 10 C 1.319579 1.359508 5.770121 10.036190 0.000000 11 C 2.201611 1.320761 5.661934 11.376830 2.088952 12 C 2.435770 3.602660 3.348446 10.005668 3.475211 13 C 3.281134 4.363905 2.969612 10.015950 4.256209 14 C 4.615673 5.856868 2.477354 10.048672 5.712439 15 C 5.708989 6.853447 3.164239 10.350439 6.722954 16 C 4.749008 6.427869 1.301753 8.885606 6.008127 17 C 6.099327 8.074743 2.308079 7.753204 7.416387 18 C 5.304611 7.403419 1.381215 6.859983 6.612612 19 C 8.300346 10.467791 6.487942 1.157946 9.191676 20 C 5.693796 7.918935 2.466475 5.385839 6.928485 21 C 6.611536 8.855765 3.731811 4.830907 7.810679 22 C 7.333157 9.587386 4.877085 3.508290 8.431419 23 C 7.243589 9.466377 5.082412 2.596086 8.249657 24 C 6.415863 8.595099 4.250709 3.508462 7.417030 25 C 5.585023 7.778861 2.869290 4.832008 6.711793 26 C 3.966881 4.255790 4.433909 11.371267 4.564689 27 C 4.309433 4.309961 5.216097 11.583682 4.638578 28 C 5.373028 4.838840 6.564553 12.912241 5.451614 29 C 6.065395 5.296589 7.223297 13.976323 6.130107 30 C 5.827465 5.248688 6.683728 13.808638 6.073678 31 C 4.845496 4.745984 5.348102 12.568455 5.338811 32 H 2.099663 2.152073 6.403170 9.774082 1.080750 33 H 3.229925 2.150880 6.134314 12.304574 3.150092 34 H 3.217494 4.979454 1.976961 8.180745 4.341025 35 H 5.108580 6.100737 3.321218 10.943527 6.142662 36 H 6.975706 8.973560 3.350934 7.706432 8.281767 37 H 6.981975 9.175275 4.069052 5.637125 8.205605 38 H 8.167477 10.404926 5.836392 3.487778 9.238038 39 H 6.667199 8.741597 4.893228 3.488135 7.547747 40 H 5.161612 7.248585 2.520741 5.647754 6.258904 41 H 4.109470 4.393256 4.984461 10.807249 4.448869 42 H 7.001824 6.003187 8.298368 14.986522 6.937786 43 H 6.624268 5.926016 7.431449 14.701292 6.846808 44 H 3.264478 3.970733 4.034929 10.905936 4.128856 45 H 2.522232 4.196797 2.734157 9.136955 3.756749 46 H 5.583952 6.872679 2.968151 9.612571 6.585674 47 H 6.624210 7.853823 3.464349 10.531153 7.700267 48 H 6.029481 6.830854 4.169259 11.308431 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340072 1.550130 0.000000 14 C 4.754891 2.547283 1.559951 0.000000 15 C 5.827477 3.914017 2.551087 1.534592 0.000000 16 C 5.435240 2.956879 2.518745 1.506673 2.483358 17 C 7.216379 4.762534 4.810458 3.914174 4.677895 18 C 6.681675 4.355875 4.268417 3.669688 4.344136 19 C 10.416592 8.933493 8.936500 8.922323 9.254551 20 C 7.409496 5.334386 5.286925 4.936466 5.475235 21 C 8.398674 6.367432 6.524048 6.143308 6.765024 22 C 9.285855 7.447317 7.593868 7.342759 7.879347 23 C 9.287185 7.636967 7.628054 7.536794 7.918086 24 C 8.404586 6.804736 6.607460 6.599832 6.859169 25 C 7.419894 5.607582 5.350496 5.236933 5.548545 26 C 3.205177 2.506618 1.523976 2.531176 3.006356 27 C 3.594061 3.568980 2.537009 3.623709 3.675211 28 C 4.222024 4.698987 3.806990 4.768801 4.683465 29 C 4.521133 5.054612 4.348157 5.121301 5.137052 30 C 4.213003 4.367994 3.843130 4.414478 4.679503 31 C 3.557295 3.090508 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181538 6.619169 7.568809 33 H 1.081515 2.856637 3.538448 4.810244 5.840293 34 H 4.351816 2.646192 1.931004 2.508571 3.070566 35 H 4.876034 2.762128 2.165293 1.092967 2.159861 36 H 8.138717 5.719024 5.868395 4.950106 5.679107 37 H 8.633888 6.514759 6.807179 6.304215 7.042343 38 H 10.124727 8.307026 8.553979 8.274178 8.860395 39 H 8.659684 7.269179 6.956566 7.080034 7.201806 40 H 6.866615 5.127119 4.638583 4.612634 4.771432 41 H 3.908505 3.821085 2.739791 3.875012 3.818863 42 H 5.344768 6.099648 5.431097 6.173065 6.106082 43 H 4.865548 5.044485 4.688204 5.085152 5.396689 44 H 2.735428 1.091195 2.189015 2.810150 4.234036 45 H 3.311898 1.091434 2.178565 2.765693 4.189236 46 H 6.002363 4.198432 2.770034 2.164948 1.092005 47 H 6.785669 4.710259 3.502132 2.169575 1.092006 48 H 5.788165 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702042 0.000000 20 C 3.595729 2.535411 1.474233 4.227893 0.000000 21 C 4.715936 3.024197 2.501918 3.721187 1.401069 22 C 5.973097 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195670 4.263911 1.438140 2.789753 24 C 5.539946 4.939428 3.765124 2.454939 2.421185 25 C 4.155742 3.758944 2.487256 3.722055 1.400474 26 C 3.861005 6.236262 5.758571 10.318900 6.777135 27 C 4.886595 7.252285 6.584914 10.595248 7.417063 28 C 6.136644 8.537552 7.934976 11.942422 8.798404 29 C 6.574808 8.974374 8.560385 12.966979 9.573348 30 C 5.854583 8.179596 7.946957 12.749733 9.092329 31 C 4.506720 6.814239 6.585724 11.490147 7.752048 32 H 6.804151 8.042637 7.147526 9.022845 7.256882 33 H 5.687868 7.593073 7.199474 11.312867 8.078835 34 H 2.488032 4.243601 3.227803 7.126634 3.828782 35 H 2.120851 4.259244 4.328789 9.803533 5.703657 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818141 2.734785 2.724680 4.588539 2.160855 38 H 6.861838 5.068298 4.649363 2.673665 3.405600 39 H 6.185306 5.879676 4.636446 2.673585 3.405832 40 H 3.776386 4.027539 2.685849 4.597476 2.150748 41 H 4.924710 7.180032 6.336575 9.862507 6.983314 42 H 7.639927 10.041114 9.638479 13.991993 10.646734 43 H 6.488475 8.720479 8.631207 13.624322 9.850668 44 H 3.342558 5.069279 4.941286 9.816900 6.063082 45 H 2.572014 3.923575 3.506232 8.053269 4.429930 46 H 2.756917 4.791074 4.173849 8.553411 5.068251 47 H 2.695009 4.494716 4.395689 9.426647 5.581007 48 H 3.437686 5.711741 5.399023 10.228911 6.520755 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038033 9.086323 9.047945 7.954700 6.739814 27 C 8.738528 9.656443 9.421634 8.214843 7.122591 28 C 10.120445 11.042310 10.789783 9.564617 8.492875 29 C 10.854570 11.875517 11.751695 10.584800 9.432908 30 C 10.305522 11.423889 11.461380 10.390632 9.153053 31 C 8.942632 10.082175 10.175390 9.153636 7.886732 32 H 8.057326 8.513194 8.222629 7.434728 6.917434 33 H 9.090598 10.065524 10.130596 9.236251 8.169396 34 H 5.154206 6.040910 5.872240 4.756064 3.572904 35 H 6.798308 8.069823 8.394562 7.545695 6.169640 36 H 2.924809 4.245396 5.261252 5.280181 4.283847 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325999 9.129240 8.760774 7.498917 6.507932 42 H 11.933851 12.945188 12.795223 11.608943 10.477294 43 H 11.013723 12.184149 12.307318 11.285672 10.016066 44 H 7.009795 8.170610 8.489905 7.732997 6.498081 45 H 5.365334 6.456607 6.741966 6.029485 4.847024 46 H 6.425037 7.410682 7.279927 6.124896 4.893529 47 H 6.780327 7.933993 8.075677 7.110577 5.798335 48 H 7.825467 8.926276 8.915595 7.805032 6.523242 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532159 5.461992 6.242851 7.012799 7.067945 33 H 3.045933 3.541879 3.909892 3.885663 3.429401 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743143 4.022332 4.969867 5.021928 4.066188 36 H 7.287323 8.326284 9.605119 10.008582 9.167337 37 H 8.326596 9.165909 10.529923 11.147988 10.475215 38 H 10.060309 10.675448 12.061565 12.863399 12.365163 39 H 8.191142 8.269021 9.570609 10.685195 10.631333 40 H 5.930239 6.197200 7.547928 8.539868 8.353083 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991182 4.918371 4.970061 4.035703 45 H 3.457270 4.471155 5.688349 6.113937 5.417757 46 H 3.347298 3.693909 4.799849 5.516135 5.289570 47 H 4.007518 4.730843 5.656447 5.989888 5.435209 48 H 2.667808 3.178176 3.938528 4.280688 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374530 0.000000 33 H 2.971436 4.165303 0.000000 34 H 4.434302 4.969840 4.927928 0.000000 35 H 2.796882 7.125155 4.719162 3.514309 0.000000 36 H 7.806051 8.863899 8.517258 5.284337 5.202043 37 H 9.093716 8.522265 9.255416 5.683266 6.805671 38 H 11.009818 9.281896 10.905729 7.064985 8.938916 39 H 9.467049 7.470025 9.522434 5.036773 8.088373 40 H 7.143080 6.522943 7.582665 2.782122 5.628257 41 H 3.371854 5.124206 4.131630 3.185921 4.516424 42 H 3.388285 7.770948 4.647678 6.937098 6.028658 43 H 2.134573 7.861032 3.941256 6.556686 4.534349 44 H 2.800195 5.165191 2.693348 3.631603 2.579421 45 H 4.099315 4.605140 3.798209 2.526670 3.094750 46 H 4.288235 7.320809 6.178281 2.622838 3.062951 47 H 4.441883 8.546473 6.759171 3.892473 2.514694 48 H 3.111376 7.776520 5.647445 3.724590 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304494 0.000000 38 H 4.709024 2.464096 0.000000 39 H 6.294607 4.960210 4.302439 0.000000 40 H 4.753928 4.298273 4.959765 2.479108 0.000000 41 H 8.256804 8.866043 10.171221 7.448382 5.535029 42 H 11.070795 12.231070 13.937421 11.670310 9.564921 43 H 9.656350 11.097736 13.092225 11.580608 9.260375 44 H 5.955219 7.009368 8.973240 8.261372 6.070373 45 H 4.829211 5.475301 7.278068 6.601151 4.538552 46 H 5.804305 6.860695 8.437861 6.353009 4.008969 47 H 5.388535 6.968602 8.867218 7.527337 5.132953 48 H 6.710725 8.105311 9.917960 8.070478 5.680429 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967395 4.507339 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522394 6.479086 6.126368 4.755356 4.377983 47 H 4.895799 6.910309 6.019847 4.914841 4.848756 48 H 3.518339 5.183179 4.621496 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722456 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867317926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 730 42. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 -0.000002889 -0.000001174 2 9 -0.000000989 -0.000001328 -0.000000262 3 9 0.000001007 0.000002815 0.000000886 4 8 0.000000387 0.000000833 0.000000243 5 7 -0.000001980 0.000000636 0.000000864 6 7 -0.000001996 0.000001466 0.000001208 7 7 -0.000002831 0.000002130 0.000001614 8 7 0.000000622 -0.000000933 -0.000000637 9 7 0.000001295 0.000001241 0.000000162 10 6 -0.000002643 0.000002137 0.000001627 11 6 -0.000002427 0.000001285 0.000001063 12 6 -0.000001534 -0.000000258 0.000000317 13 6 0.000000031 0.000000001 -0.000000020 14 6 0.000000405 -0.000001211 -0.000000594 15 6 0.000001886 -0.000000869 -0.000000876 16 6 0.000000420 -0.000001389 -0.000000815 17 6 0.000000171 -0.000002566 -0.000001096 18 6 0.000000386 -0.000001496 -0.000000559 19 6 0.000001220 0.000000778 0.000000090 20 6 0.000000663 -0.000000905 -0.000000559 21 6 0.000000175 -0.000001357 -0.000000627 22 6 0.000000304 -0.000000835 -0.000000383 23 6 0.000000963 0.000000236 -0.000000204 24 6 0.000001466 0.000000720 -0.000000111 25 6 0.000001121 0.000000230 -0.000000288 26 6 -0.000000048 0.000000375 0.000000196 27 6 0.000000451 0.000001479 0.000000447 28 6 0.000000529 0.000001796 0.000000589 29 6 0.000000030 0.000001108 0.000000478 30 6 -0.000000460 0.000000080 0.000000124 31 6 -0.000000441 -0.000000295 0.000000044 32 1 -0.000002803 0.000002908 0.000001928 33 1 -0.000002587 0.000000751 0.000001006 34 1 0.000000508 0.000000552 0.000000080 35 1 0.000000113 -0.000001742 -0.000000735 36 1 0.000000054 -0.000003213 -0.000001359 37 1 -0.000000242 -0.000002235 -0.000000845 38 1 0.000000067 -0.000001249 -0.000000517 39 1 0.000001834 0.000001575 0.000000142 40 1 0.000001526 0.000000587 -0.000000171 41 1 0.000000853 0.000001975 0.000000574 42 1 0.000000092 0.000001446 0.000000555 43 1 -0.000000811 -0.000000490 0.000000015 44 1 -0.000001794 -0.000000901 0.000000143 45 1 -0.000001443 -0.000000551 0.000000150 46 1 0.000002196 -0.000000206 -0.000000696 47 1 0.000002249 -0.000001607 -0.000001272 48 1 0.000001899 -0.000000615 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003213 RMS 0.000001227 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 0.000000037 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= -6.00D-11 DEPred=-4.83D-12 R= 1.24D+01 Trust test= 1.24D+01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.76288469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 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D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.142637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962957 7.948336 6.665655 2 9 0 -2.010529 10.803485 2.889462 3 9 0 2.351590 9.527650 -0.056467 4 8 0 1.107009 8.410740 4.443510 5 7 0 1.133750 11.171703 5.057066 6 7 0 2.183340 10.902716 5.859227 7 7 0 2.699742 12.558025 4.411445 8 7 0 -0.483231 7.355957 6.490841 9 7 0 3.712832 4.223738 12.038452 10 6 0 3.095138 11.758166 5.437188 11 6 0 1.460163 12.154689 4.198904 12 6 0 -0.086821 10.393304 5.138226 13 6 0 -0.044894 9.172979 4.183263 14 6 0 -1.330326 8.308388 4.366555 15 6 0 -1.303924 7.079802 3.447397 16 6 0 -1.463449 7.861278 5.799187 17 6 0 -2.194610 7.256436 8.036320 18 6 0 -0.876038 7.013186 7.769890 19 6 0 2.938073 4.697180 11.319814 20 6 0 0.107405 6.424090 8.696803 21 6 0 -0.143046 6.371283 10.074293 22 6 0 0.779560 5.802814 10.938210 23 6 0 1.975697 5.284871 10.427234 24 6 0 2.242327 5.339643 9.054884 25 6 0 1.310069 5.907204 8.199054 26 6 0 0.061694 9.664239 2.744581 27 6 0 1.175942 9.352368 1.966554 28 6 0 1.266824 9.841260 0.672426 29 6 0 0.287972 10.639849 0.103561 30 6 0 -0.828559 10.956993 0.870739 31 6 0 -0.919291 10.467347 2.162869 32 1 0 4.076001 11.811340 5.887856 33 1 0 0.771394 12.538906 3.458871 34 1 0 0.972245 7.973970 5.304237 35 1 0 -2.195425 8.928847 4.119153 36 1 0 -2.751090 7.052166 8.938960 37 1 0 -1.057137 6.791667 10.479505 38 1 0 0.584305 5.765074 12.003823 39 1 0 3.171244 4.936909 8.667227 40 1 0 1.505677 5.947075 7.133791 41 1 0 1.965949 8.735303 2.374559 42 1 0 0.401515 11.001121 -0.911384 43 1 0 -1.627581 11.577889 0.483159 44 1 0 -0.935376 11.038205 4.904209 45 1 0 -0.170927 10.053457 6.171986 46 1 0 -0.416189 6.479059 3.655986 47 1 0 -2.191962 6.465896 3.611664 48 1 0 -1.283452 7.386410 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828936 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660083 4.226031 4.800652 0.000000 5 N 5.455333 3.836741 5.507655 2.828442 0.000000 6 N 5.988577 5.139833 6.075734 3.061484 1.348130 7 N 7.641783 5.251809 5.409863 4.442724 2.188846 8 N 2.555487 5.214213 7.457861 2.798749 4.385231 9 N 9.343754 12.639381 13.276728 9.055630 10.181632 10 C 7.261160 5.785340 5.975643 4.018123 2.082180 11 C 6.583483 3.947923 5.079780 3.768515 1.345083 12 C 4.072230 2.987615 5.803451 2.416283 1.449926 13 C 4.022078 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723430 3.830978 5.624215 2.928521 5.027618 16 C 1.734033 4.174012 7.184706 2.957537 4.272599 17 C 1.716917 6.253446 9.556126 5.014119 5.939970 18 C 2.539502 6.282675 8.831306 4.117091 5.356484 19 C 8.188612 11.525904 12.373244 8.026636 9.186786 20 C 3.984472 7.575616 9.554485 4.799635 6.069670 21 C 4.696575 8.646023 10.900374 6.117822 7.060227 22 C 6.071608 9.877938 11.714461 7.006400 7.971090 23 C 6.755282 10.156924 11.315938 6.806661 8.012638 24 C 6.293543 9.271073 10.028363 5.655560 7.157123 25 C 4.977578 7.949321 9.074471 4.518079 6.133362 26 C 5.240960 2.369173 3.620518 2.355908 2.961308 27 C 6.417424 3.620924 2.346378 2.650796 3.586506 28 C 7.575816 4.072120 1.344007 4.036458 4.583978 29 C 7.802170 3.615401 2.349706 4.947211 5.053258 30 C 6.869404 2.344325 3.607781 4.795260 4.628401 31 C 5.549511 1.353413 4.062899 3.679245 3.617661 32 H 8.066889 6.859445 6.597258 4.739739 3.123489 33 H 6.730689 3.327914 4.891041 4.257218 2.134192 34 H 4.164125 4.768044 5.749231 0.974567 3.211336 35 H 2.834639 2.249576 6.202396 3.358529 4.122316 36 H 2.452738 7.156623 10.634052 6.077806 6.865250 37 H 4.417634 8.637847 11.406653 6.613484 7.306678 38 H 6.770948 10.732676 12.756601 8.026899 8.819918 39 H 7.120633 9.728826 9.891894 5.845370 7.487142 40 H 4.918627 7.345935 8.076874 3.669632 5.634523 41 H 6.582320 4.511638 2.585811 2.263554 3.718124 42 H 8.834630 4.505935 2.589362 5.990215 6.015619 43 H 7.292471 2.556686 4.508712 5.761354 5.358224 44 H 4.094028 2.295704 6.139563 3.359636 2.079055 45 H 3.531384 3.836880 6.740415 2.705415 2.048341 46 H 4.207483 4.672273 5.544079 2.582967 5.136755 47 H 3.481224 4.401042 6.593435 3.918877 5.940889 48 H 4.619414 3.527801 4.881478 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482079 6.443347 0.000000 9 N 9.226641 11.342748 7.628482 0.000000 10 C 1.319579 1.359508 5.770126 10.036226 0.000000 11 C 2.201611 1.320761 5.661941 11.376863 2.088952 12 C 2.435769 3.602661 3.348459 10.005699 3.475211 13 C 3.281138 4.363901 2.969617 10.015962 4.256209 14 C 4.615674 5.856866 2.477354 10.048671 5.712438 15 C 5.708992 6.853441 3.164230 10.350419 6.722953 16 C 4.749002 6.427863 1.301753 8.885607 6.008119 17 C 6.099306 8.074729 2.308079 7.753206 7.416366 18 C 5.304608 7.403418 1.381215 6.859984 6.612607 19 C 8.300380 10.467820 6.487942 1.157947 9.191707 20 C 5.693806 7.918943 2.466475 5.385840 6.928492 21 C 6.611561 8.855793 3.731815 4.830907 7.810704 22 C 7.333189 9.587421 4.877088 3.508290 8.431451 23 C 7.243617 9.466400 5.082412 2.596086 8.249682 24 C 6.415877 8.595103 4.250707 3.508462 7.417038 25 C 5.585028 7.778856 2.869286 4.832008 6.711791 26 C 3.966891 4.255788 4.433912 11.371275 4.564696 27 C 4.309446 4.309953 5.216098 11.583686 4.638585 28 C 5.373043 4.838836 6.564554 12.912244 5.451625 29 C 6.065410 5.296593 7.223298 13.976329 6.130121 30 C 5.827477 5.248696 6.683730 13.808648 6.073692 31 C 4.845505 4.745991 5.348106 12.568467 5.338822 32 H 2.099663 2.152073 6.403173 9.774120 1.080750 33 H 3.229925 2.150881 6.134321 12.304604 3.150092 34 H 3.217502 4.979447 1.976962 8.180752 4.341024 35 H 5.108581 6.100740 3.321219 10.943530 6.142664 36 H 6.975678 8.973541 3.350934 7.706435 8.281740 37 H 6.982004 9.175314 4.069059 5.637125 8.205636 38 H 8.167517 10.404973 5.836396 3.487778 9.238080 39 H 6.667209 8.741591 4.893224 3.488135 7.547747 40 H 5.161600 7.248560 2.520732 5.647753 6.258884 41 H 4.109483 4.393241 4.984461 10.807249 4.448872 42 H 7.001839 6.003191 8.298369 14.986527 6.937801 43 H 6.624280 5.926029 7.431453 14.701304 6.846822 44 H 3.264476 3.970737 4.034945 10.905971 4.128856 45 H 2.522227 4.196797 2.734174 9.136992 3.756746 46 H 5.583956 6.872669 2.968139 9.612545 6.585672 47 H 6.624211 7.853818 3.464337 10.531126 7.700265 48 H 6.029487 6.830849 4.169251 11.308412 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754888 2.547283 1.559952 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956878 2.518744 1.506673 2.483359 17 C 7.216370 4.762526 4.810454 3.914174 4.677899 18 C 6.681678 4.355882 4.268419 3.669688 4.344131 19 C 10.416622 8.933523 8.936511 8.922323 9.254533 20 C 7.409508 5.334402 5.286930 4.936466 5.475224 21 C 8.398706 6.367462 6.524062 6.143312 6.765013 22 C 9.285891 7.447350 7.593882 7.342762 7.879333 23 C 9.287209 7.636993 7.628063 7.536794 7.918069 24 C 8.404592 6.804750 6.607461 6.599827 6.859152 25 C 7.419892 5.607589 5.350495 5.236928 5.548531 26 C 3.205170 2.506618 1.523976 2.531176 3.006356 27 C 3.594046 3.568980 2.537009 3.623710 3.675212 28 C 4.222011 4.698987 3.806990 4.768802 4.683465 29 C 4.521128 5.054612 4.348157 5.121300 5.137052 30 C 4.213005 4.367994 3.843130 4.414477 4.679502 31 C 3.557297 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181540 6.619168 7.568809 33 H 1.081515 2.856638 3.538437 4.810239 5.840282 34 H 4.351809 2.646197 1.931005 2.508568 3.070560 35 H 4.876037 2.762129 2.165294 1.092967 2.159861 36 H 8.138705 5.719013 5.868390 4.950106 5.679113 37 H 8.633930 6.514796 6.807199 6.304223 7.042335 38 H 10.124775 8.307065 8.553997 8.274183 8.860381 39 H 8.659680 7.269187 6.956563 7.080026 7.201788 40 H 6.866593 5.127112 4.638572 4.612624 4.771418 41 H 3.908485 3.821085 2.739792 3.875013 3.818865 42 H 5.344764 6.099648 5.431096 6.173065 6.106081 43 H 4.865555 5.044486 4.688204 5.085152 5.396688 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002352 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939431 3.765124 2.454939 2.421185 25 C 4.155739 3.758948 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758572 10.318908 6.777138 27 C 4.886595 7.252282 6.584914 10.595251 7.417063 28 C 6.136644 8.537550 7.934976 11.942424 8.798405 29 C 6.574807 8.974372 8.560385 12.966984 9.573350 30 C 5.854582 8.179594 7.946958 12.749742 9.092333 31 C 4.506719 6.814236 6.585726 11.490158 7.752053 32 H 6.804143 8.042612 7.147518 9.022877 7.256885 33 H 5.687865 7.593070 7.199479 11.312895 8.078848 34 H 2.488028 4.243596 3.227801 7.126639 3.828783 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818147 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673666 3.405601 39 H 6.185303 5.879681 4.636446 2.673585 3.405832 40 H 3.776381 4.027545 2.685849 4.597476 2.150748 41 H 4.924710 7.180030 6.336574 9.862507 6.983313 42 H 7.639926 10.041112 9.638479 13.991997 10.646735 43 H 6.488474 8.720477 8.631209 13.624333 9.850674 44 H 3.342561 5.069276 4.941297 9.816933 6.063103 45 H 2.572011 3.923564 3.506240 8.053304 4.429951 46 H 2.756918 4.791078 4.173843 8.553387 5.068236 47 H 2.695010 4.494723 4.395682 9.426621 5.580993 48 H 3.437686 5.711744 5.399018 10.228893 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086336 9.047952 7.954698 6.739809 27 C 8.738537 9.656451 9.421637 8.214838 7.122584 28 C 10.120453 11.042318 10.789784 9.564610 8.492867 29 C 10.854581 11.875529 11.751699 10.584794 9.432901 30 C 10.305536 11.423904 11.461388 10.390630 9.153049 31 C 8.942647 10.082191 10.175399 9.153636 7.886728 32 H 8.057346 8.513223 8.222652 7.434735 6.917430 33 H 9.090632 10.065561 10.130620 9.236255 8.169393 34 H 5.154213 6.040918 5.872245 4.756063 3.572899 35 H 6.798316 8.069830 8.394565 7.545693 6.169637 36 H 2.924804 4.245393 5.261255 5.280188 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129246 8.760773 7.498909 6.507923 42 H 11.933862 12.945199 12.795226 11.608937 10.477287 43 H 11.013739 12.184166 12.307328 11.285671 10.016062 44 H 7.009830 8.170648 8.489935 7.733014 6.498092 45 H 5.365369 6.456646 6.741998 6.029505 4.847037 46 H 6.425021 7.410662 7.279904 6.124874 4.893512 47 H 6.780309 7.933971 8.075655 7.110557 5.798319 48 H 7.825458 8.926263 8.915579 7.805015 6.523227 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532168 5.462004 6.242868 7.012818 7.067962 33 H 3.045915 3.541849 3.909862 3.885642 3.429392 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021928 4.066188 36 H 7.287319 8.326280 9.605116 10.008578 9.167332 37 H 8.326615 9.165924 10.529939 11.148006 10.475236 38 H 10.060327 10.675461 12.061578 12.863416 12.365183 39 H 8.191135 8.269010 9.570596 10.685184 10.631324 40 H 5.930225 6.197183 7.547911 8.539852 8.353069 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347298 3.693909 4.799849 5.516134 5.289569 47 H 4.007518 4.730844 5.656448 5.989887 5.435208 48 H 2.667807 3.178176 3.938528 4.280687 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374542 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969841 4.927917 0.000000 35 H 2.796882 7.125157 4.719165 3.514307 0.000000 36 H 7.806047 8.863867 8.517253 5.284331 5.202042 37 H 9.093738 8.522292 9.255463 5.683276 6.805684 38 H 11.009839 9.281935 10.905779 7.064996 8.938926 39 H 9.467043 7.470026 9.522427 5.036768 8.088368 40 H 7.143067 6.522922 7.582641 2.782107 5.628248 41 H 3.371854 5.124215 4.131597 3.185920 4.516426 42 H 3.388285 7.770969 4.647658 6.937098 6.028658 43 H 2.134574 7.861050 3.941256 6.556686 4.534349 44 H 2.800194 5.165190 2.693357 3.631608 2.579424 45 H 4.099314 4.605136 3.798213 2.526677 3.094748 46 H 4.288234 7.320808 6.178265 2.622831 3.062951 47 H 4.441881 8.546472 6.759163 3.892467 2.514694 48 H 3.111374 7.776524 5.647431 3.724585 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304478 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294616 4.960210 4.302440 0.000000 40 H 4.753938 4.298274 4.959765 2.479107 0.000000 41 H 8.256801 8.866054 10.171230 7.448369 5.535012 42 H 11.070792 12.231089 13.937438 11.670298 9.564904 43 H 9.656346 11.097760 13.092248 11.580601 9.260361 44 H 5.955211 7.009411 8.973285 8.261382 6.070369 45 H 4.829196 5.475341 7.278112 6.601166 4.538551 46 H 5.804311 6.860682 8.437841 6.352987 4.008954 47 H 5.388545 6.968587 8.867195 7.527317 5.132942 48 H 6.710731 8.105306 9.917947 8.070459 5.680414 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479086 6.126367 4.755358 4.377983 47 H 4.895800 6.910308 6.019846 4.914844 4.848755 48 H 3.518341 5.183178 4.621494 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866205866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000046 0.000006 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2552 460. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3027 2461. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000109 -0.000002895 -0.000001251 2 9 -0.000000971 -0.000001303 -0.000000269 3 9 0.000000963 0.000002822 0.000000891 4 8 0.000000461 0.000000840 0.000000179 5 7 -0.000001971 0.000000814 0.000000762 6 7 -0.000002097 0.000001279 0.000001001 7 7 -0.000002976 0.000002112 0.000001695 8 7 0.000000575 -0.000000856 -0.000000192 9 7 0.000001276 0.000001321 0.000000155 10 6 -0.000002483 0.000002302 0.000001583 11 6 -0.000002572 0.000001088 0.000001316 12 6 -0.000001244 -0.000000265 0.000000239 13 6 -0.000000208 -0.000000041 0.000000119 14 6 0.000000659 -0.000000986 -0.000000634 15 6 0.000001761 -0.000000883 -0.000000816 16 6 0.000000474 -0.000001661 -0.000000631 17 6 0.000000295 -0.000002663 -0.000001118 18 6 0.000000615 -0.000001441 -0.000000995 19 6 0.000001276 0.000000681 0.000000131 20 6 0.000000553 -0.000000863 -0.000000518 21 6 0.000000253 -0.000001408 -0.000000764 22 6 0.000000330 -0.000000759 -0.000000446 23 6 0.000000907 0.000000280 -0.000000237 24 6 0.000001297 0.000000760 -0.000000207 25 6 0.000001151 0.000000182 -0.000000184 26 6 -0.000000011 0.000000358 0.000000171 27 6 0.000000578 0.000001370 0.000000398 28 6 0.000000476 0.000001806 0.000000562 29 6 0.000000079 0.000001145 0.000000460 30 6 -0.000000389 0.000000055 0.000000142 31 6 -0.000000611 -0.000000201 -0.000000047 32 1 -0.000002728 0.000002886 0.000001946 33 1 -0.000002529 0.000000809 0.000001040 34 1 0.000000452 0.000000536 0.000000105 35 1 0.000000095 -0.000001691 -0.000000749 36 1 0.000000017 -0.000003238 -0.000001300 37 1 -0.000000247 -0.000002178 -0.000000810 38 1 0.000000097 -0.000001210 -0.000000490 39 1 0.000001832 0.000001545 0.000000163 40 1 0.000001509 0.000000538 -0.000000161 41 1 0.000000826 0.000001971 0.000000594 42 1 0.000000104 0.000001442 0.000000584 43 1 -0.000000815 -0.000000481 0.000000047 44 1 -0.000001872 -0.000000888 0.000000104 45 1 -0.000001477 -0.000000576 0.000000204 46 1 0.000002247 -0.000000202 -0.000000683 47 1 0.000002236 -0.000001630 -0.000001271 48 1 0.000001918 -0.000000623 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003238 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000060 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= 5.28D-11 DEPred=-1.14D-11 R=-4.62D+00 Trust test=-4.62D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-7.79966578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91243 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23919 -0.00000 0.00000 -0.00002 -0.00002 1.23918 D6 -0.88044 0.00000 0.00000 -0.00002 -0.00002 -0.88046 D7 -2.97872 0.00000 0.00000 -0.00002 -0.00002 -2.97873 D8 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D12 -3.07936 -0.00000 0.00000 -0.00000 -0.00000 -3.07936 D13 0.07107 0.00000 0.00000 -0.00000 -0.00000 0.07107 D14 -1.57113 0.00000 0.00000 0.00002 0.00002 -1.57111 D15 2.57388 0.00000 0.00000 0.00002 0.00002 2.57390 D16 0.52131 0.00000 0.00000 0.00002 0.00002 0.52133 D17 1.49399 0.00000 0.00000 0.00002 0.00002 1.49402 D18 -0.64418 0.00000 0.00000 0.00003 0.00003 -0.64416 D19 -2.69675 0.00000 0.00000 0.00003 0.00003 -2.69673 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 -0.00000 -0.00000 0.00498 D25 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D26 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12763 -0.00000 0.00000 -0.00000 -0.00000 -3.12763 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14125 0.00000 0.00000 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D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11660 D88 0.01579 0.00000 0.00000 0.00000 0.00000 0.01580 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00620 -0.00000 0.00000 0.00000 0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D100 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.320142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962977 7.948269 6.665625 2 9 0 -2.010518 10.803503 2.889483 3 9 0 2.351581 9.527662 -0.056473 4 8 0 1.107006 8.410713 4.443495 5 7 0 1.133762 11.171678 5.057076 6 7 0 2.183368 10.902667 5.859208 7 7 0 2.699740 12.558021 4.411466 8 7 0 -0.483234 7.355952 6.490833 9 7 0 3.712848 4.223821 12.038479 10 6 0 3.095158 11.758131 5.437176 11 6 0 1.460157 12.154690 4.198937 12 6 0 -0.086808 10.393279 5.138238 13 6 0 -0.044893 9.172965 4.183260 14 6 0 -1.330330 8.308381 4.366547 15 6 0 -1.303940 7.079805 3.447374 16 6 0 -1.463457 7.861255 5.799173 17 6 0 -2.194628 7.256377 8.036293 18 6 0 -0.876047 7.013162 7.769875 19 6 0 2.938084 4.697243 11.319834 20 6 0 0.107401 6.424087 8.696797 21 6 0 -0.143038 6.371324 10.074291 22 6 0 0.779573 5.802877 10.938216 23 6 0 1.975702 5.284911 10.427244 24 6 0 2.242319 5.339639 9.054890 25 6 0 1.310057 5.907179 8.199052 26 6 0 0.061695 9.664240 2.744583 27 6 0 1.175937 9.352368 1.966550 28 6 0 1.266820 9.841273 0.672427 29 6 0 0.287974 10.639879 0.103575 30 6 0 -0.828553 10.957023 0.870759 31 6 0 -0.919285 10.467364 2.162883 32 1 0 4.076029 11.811291 5.887827 33 1 0 0.771375 12.538929 3.458929 34 1 0 0.972245 7.973946 5.304224 35 1 0 -2.195425 8.928850 4.119152 36 1 0 -2.751111 7.052083 8.938925 37 1 0 -1.057121 6.791729 10.479498 38 1 0 0.584329 5.765173 12.003832 39 1 0 3.171230 4.936886 8.667237 40 1 0 1.505655 5.947017 7.133785 41 1 0 1.965940 8.735291 2.374545 42 1 0 0.401517 11.001161 -0.911367 43 1 0 -1.627570 11.577931 0.483189 44 1 0 -0.935363 11.038184 4.904233 45 1 0 -0.170908 10.053421 6.171994 46 1 0 -0.416210 6.479053 3.655955 47 1 0 -2.191983 6.465904 3.611637 48 1 0 -1.283467 7.386423 2.399199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828953 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660094 4.226032 4.800651 0.000000 5 N 5.455370 3.836732 5.507654 2.828449 0.000000 6 N 5.988626 5.139823 6.075707 3.061476 1.348130 7 N 7.641820 5.251790 5.409877 4.442745 2.188846 8 N 2.555488 5.214204 7.457863 2.798746 4.385214 9 N 9.343753 12.639354 13.276733 9.055621 10.181571 10 C 7.261207 5.785324 5.975624 4.018128 2.082180 11 C 6.583512 3.947906 5.079806 3.768539 1.345083 12 C 4.072263 2.987614 5.803452 2.416283 1.449926 13 C 4.022092 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978255 5.882705 2.440696 3.840189 15 C 3.723408 3.830981 5.624214 2.928520 5.027619 16 C 1.734033 4.174014 7.184707 2.957540 4.272605 17 C 1.716917 6.253451 9.556129 5.014127 5.939991 18 C 2.539502 6.282669 8.831309 4.117093 5.356479 19 C 8.188610 11.525879 12.373249 8.026628 9.186731 20 C 3.984471 7.575602 9.554489 4.799633 6.069646 21 C 4.696574 8.645990 10.900365 6.117809 7.060174 22 C 6.071607 9.877903 11.714454 7.006385 7.971028 23 C 6.755280 10.156902 11.315942 6.806654 8.012590 24 C 6.293540 9.271067 10.028381 5.655565 7.157101 25 C 4.977576 7.949322 9.074489 4.518088 6.133355 26 C 5.240970 2.369173 3.620518 2.355908 2.961304 27 C 6.417430 3.620925 2.346378 2.650796 3.586505 28 C 7.575821 4.072120 1.344007 4.036458 4.583975 29 C 7.802176 3.615401 2.349706 4.947211 5.053251 30 C 6.869413 2.344325 3.607781 4.795260 4.628391 31 C 5.549522 1.353413 4.062898 3.679246 3.617653 32 H 8.066940 6.859429 6.597226 4.739739 3.123490 33 H 6.730709 3.327897 4.891098 4.257251 2.134192 34 H 4.164137 4.768044 5.749233 0.974567 3.211333 35 H 2.834643 2.249577 6.202393 3.358529 4.122314 36 H 2.452740 7.156632 10.634056 6.077815 6.865279 37 H 4.417635 8.637801 11.406632 6.613463 7.306612 38 H 6.770949 10.732631 12.756585 8.026879 8.819841 39 H 7.120630 9.728830 9.891924 5.845383 7.487133 40 H 4.918623 7.345954 8.076907 3.669658 5.634546 41 H 6.582324 4.511638 2.585812 2.263552 3.718127 42 H 8.834635 4.505935 2.589361 5.990215 6.015610 43 H 7.292481 2.556685 4.508712 5.761354 5.358213 44 H 4.094056 2.295703 6.139567 3.359636 2.079053 45 H 3.531428 3.836882 6.740414 2.705414 2.048343 46 H 4.207461 4.672276 5.544078 2.582966 5.136758 47 H 3.481190 4.401045 6.593433 3.918877 5.940891 48 H 4.619396 3.527806 4.881475 3.307971 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482065 6.443339 0.000000 9 N 9.226576 11.342690 7.628481 0.000000 10 C 1.319579 1.359508 5.770118 10.036163 0.000000 11 C 2.201611 1.320761 5.661929 11.376806 2.088952 12 C 2.435770 3.602660 3.348436 10.005645 3.475211 13 C 3.281130 4.363908 2.969608 10.015943 4.256208 14 C 4.615672 5.856869 2.477355 10.048673 5.712439 15 C 5.708987 6.853449 3.164247 10.350454 6.722953 16 C 4.749013 6.427873 1.301753 8.885606 6.008132 17 C 6.099342 8.074753 2.308079 7.753203 7.416402 18 C 5.304613 7.403419 1.381215 6.859983 6.612615 19 C 8.300321 10.467769 6.487942 1.157946 9.191652 20 C 5.693789 7.918928 2.466475 5.385839 6.928480 21 C 6.611517 8.855743 3.731808 4.830907 7.810661 22 C 7.333132 9.587361 4.877083 3.508290 8.431395 23 C 7.243568 9.466359 5.082412 2.596087 8.249639 24 C 6.415852 8.595096 4.250711 3.508462 7.417023 25 C 5.585020 7.778864 2.869293 4.832008 6.711794 26 C 3.966873 4.255790 4.433907 11.371261 4.564683 27 C 4.309423 4.309965 5.216096 11.583681 4.638572 28 C 5.373017 4.838841 6.564553 12.912241 5.451605 29 C 6.065385 5.296585 7.223296 13.976320 6.130096 30 C 5.827456 5.248680 6.683726 13.808632 6.073668 31 C 4.845488 4.745978 5.348100 12.568448 5.338803 32 H 2.099663 2.152073 6.403167 9.774054 1.080750 33 H 3.229925 2.150880 6.134309 12.304551 3.150092 34 H 3.217489 4.979458 1.976961 8.180742 4.341024 35 H 5.108579 6.100735 3.321217 10.943525 6.142661 36 H 6.975725 8.973573 3.350934 7.706430 8.281787 37 H 6.981953 9.175246 4.069047 5.637125 8.205582 38 H 8.167447 10.404892 5.836389 3.487778 9.238007 39 H 6.667192 8.741601 4.893232 3.488135 7.547745 40 H 5.161620 7.248602 2.520747 5.647754 6.258917 41 H 4.109460 4.393264 4.984461 10.807251 4.448865 42 H 7.001812 6.003181 8.298367 14.986520 6.937774 43 H 6.624259 5.926006 7.431447 14.701284 6.846796 44 H 3.264479 3.970730 4.034918 10.905911 4.128856 45 H 2.522236 4.196797 2.734144 9.136928 3.756751 46 H 5.583949 6.872684 2.968160 9.612591 6.585675 47 H 6.624209 7.853825 3.464359 10.531175 7.700267 48 H 6.029476 6.830855 4.169265 11.308446 6.893003 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340075 1.550130 0.000000 14 C 4.754892 2.547283 1.559951 0.000000 15 C 5.827481 3.914018 2.551087 1.534592 0.000000 16 C 5.435242 2.956880 2.518746 1.506673 2.483358 17 C 7.216385 4.762539 4.810460 3.914174 4.677892 18 C 6.681673 4.355869 4.268415 3.669688 4.344140 19 C 10.416571 8.933472 8.936493 8.922325 9.254566 20 C 7.409487 5.334373 5.286921 4.936467 5.475243 21 C 8.398651 6.367409 6.524037 6.143305 6.765032 22 C 9.285828 7.447292 7.593857 7.342757 7.879358 23 C 9.287166 7.636947 7.628047 7.536795 7.918099 24 C 8.404581 6.804725 6.607458 6.599835 6.859182 25 C 7.419895 5.607576 5.350498 5.236937 5.548556 26 C 3.205180 2.506618 1.523976 2.531176 3.006356 27 C 3.594070 3.568981 2.537009 3.623709 3.675210 28 C 4.222031 4.698987 3.806990 4.768801 4.683465 29 C 4.521135 5.054612 4.348158 5.121300 5.137052 30 C 4.213000 4.367993 3.843130 4.414478 4.679504 31 C 3.557292 3.090508 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181536 6.619169 7.568807 33 H 1.081515 2.856637 3.538455 4.810246 5.840299 34 H 4.351820 2.646189 1.931004 2.508573 3.070570 35 H 4.876032 2.762128 2.165293 1.092967 2.159861 36 H 8.138726 5.719032 5.868399 4.950106 5.679103 37 H 8.633856 6.514731 6.807165 6.304209 7.042348 38 H 10.124692 8.306996 8.553965 8.274175 8.860406 39 H 8.659686 7.269173 6.956569 7.080039 7.201820 40 H 6.866630 5.127124 4.638592 4.612642 4.771442 41 H 3.908518 3.821085 2.739791 3.875012 3.818862 42 H 5.344769 6.099647 5.431097 6.173065 6.106082 43 H 4.865542 5.044485 4.688205 5.085153 5.396691 44 H 2.735424 1.091195 2.189014 2.810148 4.234035 45 H 3.311897 1.091434 2.178565 2.765694 4.189237 46 H 6.002369 4.198432 2.770034 2.164948 1.092005 47 H 6.785671 4.710259 3.502132 2.169575 1.092006 48 H 5.788169 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702042 0.000000 20 C 3.595729 2.535411 1.474233 4.227893 0.000000 21 C 4.715934 3.024198 2.501917 3.721187 1.401068 22 C 5.973095 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195669 4.263911 1.438140 2.789753 24 C 5.539948 4.939425 3.765123 2.454940 2.421185 25 C 4.155744 3.758941 2.487256 3.722056 1.400473 26 C 3.861005 6.236264 5.758570 10.318895 6.777133 27 C 4.886596 7.252287 6.584915 10.595247 7.417063 28 C 6.136644 8.537554 7.934977 11.942422 8.798404 29 C 6.574808 8.974375 8.560384 12.966976 9.573347 30 C 5.854584 8.179598 7.946955 12.749728 9.092326 31 C 4.506720 6.814240 6.585722 11.490140 7.752044 32 H 6.804157 8.042654 7.147531 9.022821 7.256879 33 H 5.687869 7.593075 7.199469 11.312847 8.078825 34 H 2.488035 4.243605 3.227804 7.126631 3.828781 35 H 2.120851 4.259244 4.328788 9.803532 5.703655 36 H 3.488676 1.079887 2.209991 6.601585 2.936681 37 H 4.818136 2.734789 2.724679 4.588540 2.160855 38 H 6.861835 5.068300 4.649363 2.673665 3.405600 39 H 6.185309 5.879673 4.636446 2.673585 3.405832 40 H 3.776390 4.027535 2.685848 4.597476 2.150748 41 H 4.924711 7.180034 6.336576 9.862509 6.983315 42 H 7.639927 10.041115 9.638478 13.991991 10.646733 43 H 6.488475 8.720480 8.631205 13.624314 9.850664 44 H 3.342556 5.069281 4.941278 9.816876 6.063068 45 H 2.572016 3.923583 3.506225 8.053243 4.429915 46 H 2.756917 4.791071 4.173854 8.553430 5.068261 47 H 2.695009 4.494712 4.395694 9.426667 5.581019 48 H 3.437686 5.711738 5.399026 10.228925 6.520763 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038023 9.086314 9.047941 7.954702 6.739818 27 C 8.738522 9.656437 9.421634 8.214848 7.122597 28 C 10.120439 11.042304 10.789783 9.564623 8.492882 29 C 10.854562 11.875509 11.751692 10.584804 9.432913 30 C 10.305511 11.423878 11.461375 10.390634 9.153057 31 C 8.942621 10.082163 10.175383 9.153637 7.886734 32 H 8.057311 8.513172 8.222611 7.434721 6.917435 33 H 9.090573 10.065496 10.130578 9.236247 8.169397 34 H 5.154201 6.040905 5.872237 4.756066 3.572908 35 H 6.798302 8.069818 8.394560 7.545696 6.169642 36 H 2.924813 4.245398 5.261250 5.280176 4.283842 37 H 1.084657 2.135813 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325996 9.129237 8.760775 7.498923 6.507939 42 H 11.933843 12.945181 12.795221 11.608948 10.477300 43 H 11.013711 12.184137 12.307312 11.285673 10.016068 44 H 7.009769 8.170582 8.489883 7.732984 6.498073 45 H 5.365308 6.456579 6.741942 6.029469 4.847014 46 H 6.425049 7.410697 7.279943 6.124911 4.893543 47 H 6.780341 7.934010 8.075695 7.110592 5.798347 48 H 7.825474 8.926285 8.915608 7.805045 6.523253 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532151 5.461982 6.242838 7.012785 7.067932 33 H 3.045944 3.541898 3.909911 3.885675 3.429405 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743142 4.022331 4.969866 5.021927 4.066188 36 H 7.287326 8.326286 9.605120 10.008583 9.167339 37 H 8.326582 9.165899 10.529912 11.147974 10.475198 38 H 10.060297 10.675439 12.061556 12.863387 12.365147 39 H 8.191148 8.269031 9.570620 10.685205 10.631339 40 H 5.930250 6.197213 7.547942 8.539881 8.353095 41 H 2.150819 1.082289 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991184 4.918372 4.970062 4.035704 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347299 3.693909 4.799849 5.516136 5.289571 47 H 4.007518 4.730842 5.656446 5.989887 5.435209 48 H 2.667808 3.178174 3.938526 4.280688 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374520 0.000000 33 H 2.971439 4.165303 0.000000 34 H 4.434302 4.969838 4.927934 0.000000 35 H 2.796881 7.125154 4.719160 3.514310 0.000000 36 H 7.806054 8.863922 8.517262 5.284341 5.202044 37 H 9.093699 8.522246 9.255382 5.683258 6.805661 38 H 11.009802 9.281867 10.905693 7.064978 8.938908 39 H 9.467054 7.470022 9.522439 5.036777 8.088377 40 H 7.143090 6.522956 7.582681 2.782133 5.628263 41 H 3.371854 5.124198 4.131651 3.185921 4.516423 42 H 3.388285 7.770932 4.647689 6.937098 6.028657 43 H 2.134573 7.861019 3.941254 6.556686 4.534348 44 H 2.800195 5.165192 2.693342 3.631600 2.579419 45 H 4.099315 4.605143 3.798207 2.526666 3.094752 46 H 4.288236 7.320808 6.178291 2.622842 3.062951 47 H 4.441883 8.546472 6.759175 3.892478 2.514694 48 H 3.111377 7.776515 5.647452 3.724593 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304506 0.000000 38 H 4.709029 2.464097 0.000000 39 H 6.294600 4.960210 4.302439 0.000000 40 H 4.753920 4.298273 4.959765 2.479108 0.000000 41 H 8.256806 8.866035 10.171215 7.448394 5.535043 42 H 11.070797 12.231056 13.937409 11.670321 9.564934 43 H 9.656352 11.097717 13.092207 11.580613 9.260385 44 H 5.955224 7.009336 8.973206 8.261365 6.070376 45 H 4.829222 5.475271 7.278035 6.601140 4.538553 46 H 5.804300 6.860704 8.437876 6.353026 4.008981 47 H 5.388528 6.968615 8.867237 7.527353 5.132963 48 H 6.710722 8.105315 9.917969 8.070493 5.680441 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485554 5.967397 4.507339 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522394 6.479087 6.126370 4.755355 4.377983 47 H 4.895798 6.910308 6.019848 4.914839 4.848758 48 H 3.518337 5.183179 4.621498 4.442041 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722457 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868926392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000079 -0.000010 0.000003 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2791 2672. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 -0.000002903 -0.000001134 2 9 -0.000000985 -0.000001340 -0.000000269 3 9 0.000001053 0.000002807 0.000000856 4 8 0.000000348 0.000000830 0.000000276 5 7 -0.000001932 0.000000643 0.000000976 6 7 -0.000001989 0.000001516 0.000001251 7 7 -0.000002763 0.000002172 0.000001585 8 7 0.000000562 -0.000000888 -0.000000880 9 7 0.000001309 0.000001200 0.000000174 10 6 -0.000002726 0.000002063 0.000001647 11 6 -0.000002386 0.000001288 0.000000949 12 6 -0.000001613 -0.000000228 0.000000341 13 6 0.000000077 -0.000000008 -0.000000152 14 6 0.000000291 -0.000001275 -0.000000579 15 6 0.000001904 -0.000000841 -0.000000901 16 6 0.000000501 -0.000001319 -0.000000869 17 6 0.000000054 -0.000002513 -0.000001036 18 6 0.000000303 -0.000001499 -0.000000469 19 6 0.000001091 0.000000900 -0.000000034 20 6 0.000000719 -0.000000939 -0.000000568 21 6 0.000000186 -0.000001340 -0.000000487 22 6 0.000000370 -0.000000912 -0.000000385 23 6 0.000000977 0.000000210 -0.000000175 24 6 0.000001524 0.000000707 0.000000023 25 6 0.000001155 0.000000210 -0.000000322 26 6 -0.000000065 0.000000397 0.000000154 27 6 0.000000326 0.000001533 0.000000534 28 6 0.000000558 0.000001770 0.000000631 29 6 0.000000019 0.000001108 0.000000438 30 6 -0.000000526 0.000000101 0.000000163 31 6 -0.000000298 -0.000000403 0.000000116 32 1 -0.000002825 0.000002920 0.000001927 33 1 -0.000002611 0.000000757 0.000000999 34 1 0.000000547 0.000000549 0.000000085 35 1 0.000000136 -0.000001788 -0.000000719 36 1 0.000000048 -0.000003217 -0.000001372 37 1 -0.000000249 -0.000002260 -0.000000851 38 1 0.000000056 -0.000001258 -0.000000549 39 1 0.000001821 0.000001588 0.000000131 40 1 0.000001536 0.000000603 -0.000000187 41 1 0.000000854 0.000001983 0.000000556 42 1 0.000000089 0.000001451 0.000000530 43 1 -0.000000820 -0.000000483 -0.000000007 44 1 -0.000001762 -0.000000910 0.000000180 45 1 -0.000001426 -0.000000538 0.000000115 46 1 0.000002193 -0.000000220 -0.000000700 47 1 0.000002262 -0.000001599 -0.000001276 48 1 0.000001892 -0.000000623 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003217 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000070 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 9.55D-12 DEPred=-3.32D-11 R=-2.88D-01 Trust test=-2.88D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.02558644D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47368 0.52632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 0.00000 2.64651 R35 2.61897 0.00000 -0.00000 0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 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 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.028469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962966 7.948304 6.665641 2 9 0 -2.010524 10.803493 2.889472 3 9 0 2.351585 9.527656 -0.056470 4 8 0 1.107007 8.410728 4.443502 5 7 0 1.133756 11.171691 5.057071 6 7 0 2.183353 10.902692 5.859218 7 7 0 2.699742 12.558022 4.411455 8 7 0 -0.483232 7.355955 6.490837 9 7 0 3.712840 4.223777 12.038465 10 6 0 3.095148 11.758148 5.437182 11 6 0 1.460161 12.154689 4.198920 12 6 0 -0.086815 10.393292 5.138232 13 6 0 -0.044893 9.172973 4.183262 14 6 0 -1.330327 8.308385 4.366551 15 6 0 -1.303931 7.079804 3.447386 16 6 0 -1.463453 7.861267 5.799180 17 6 0 -2.194619 7.256408 8.036307 18 6 0 -0.876042 7.013175 7.769883 19 6 0 2.938078 4.697210 11.319824 20 6 0 0.107403 6.424089 8.696800 21 6 0 -0.143042 6.371302 10.074292 22 6 0 0.779566 5.802844 10.938213 23 6 0 1.975699 5.284890 10.427239 24 6 0 2.242323 5.339641 9.054888 25 6 0 1.310063 5.907192 8.199053 26 6 0 0.061694 9.664240 2.744582 27 6 0 1.175939 9.352368 1.966552 28 6 0 1.266821 9.841267 0.672427 29 6 0 0.287972 10.639864 0.103567 30 6 0 -0.828557 10.957007 0.870748 31 6 0 -0.919288 10.467355 2.162876 32 1 0 4.076015 11.811316 5.887843 33 1 0 0.771386 12.538917 3.458898 34 1 0 0.972246 7.973959 5.304231 35 1 0 -2.195425 8.928849 4.119152 36 1 0 -2.751100 7.052126 8.938943 37 1 0 -1.057129 6.791696 10.479502 38 1 0 0.584316 5.765120 12.003828 39 1 0 3.171238 4.936898 8.667232 40 1 0 1.505667 5.947048 7.133789 41 1 0 1.965944 8.735297 2.374552 42 1 0 0.401516 11.001140 -0.911376 43 1 0 -1.627577 11.577909 0.483173 44 1 0 -0.935370 11.038195 4.904220 45 1 0 -0.170918 10.053440 6.171990 46 1 0 -0.416199 6.479056 3.655971 47 1 0 -2.191972 6.465900 3.611651 48 1 0 -1.283459 7.386416 2.399209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828944 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660088 4.226031 4.800651 0.000000 5 N 5.455351 3.836737 5.507655 2.828445 0.000000 6 N 5.988600 5.139828 6.075722 3.061480 1.348130 7 N 7.641801 5.251800 5.409869 4.442734 2.188846 8 N 2.555487 5.214209 7.457862 2.798748 4.385223 9 N 9.343753 12.639368 13.276732 9.055627 10.181603 10 C 7.261182 5.785333 5.975634 4.018125 2.082180 11 C 6.583497 3.947915 5.079792 3.768525 1.345083 12 C 4.072246 2.987615 5.803452 2.416283 1.449926 13 C 4.022085 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840189 15 C 3.723420 3.830979 5.624214 2.928520 5.027618 16 C 1.734033 4.174013 7.184707 2.957539 4.272602 17 C 1.716917 6.253448 9.556128 5.014123 5.939980 18 C 2.539502 6.282672 8.831308 4.117092 5.356481 19 C 8.188611 11.525892 12.373247 8.026632 9.186760 20 C 3.984471 7.575610 9.554487 4.799634 6.069659 21 C 4.696574 8.646008 10.900371 6.117816 7.060202 22 C 6.071608 9.877921 11.714458 7.006393 7.971060 23 C 6.755281 10.156914 11.315941 6.806658 8.012615 24 C 6.293541 9.271070 10.028372 5.655563 7.157113 25 C 4.977577 7.949322 9.074480 4.518084 6.133358 26 C 5.240964 2.369173 3.620518 2.355908 2.961306 27 C 6.417427 3.620924 2.346378 2.650796 3.586505 28 C 7.575818 4.072120 1.344007 4.036458 4.583977 29 C 7.802173 3.615401 2.349706 4.947211 5.053255 30 C 6.869408 2.344325 3.607781 4.795260 4.628397 31 C 5.549516 1.353413 4.062899 3.679246 3.617657 32 H 8.066913 6.859438 6.597243 4.739739 3.123490 33 H 6.730699 3.327907 4.891067 4.257233 2.134192 34 H 4.164131 4.768044 5.749232 0.974567 3.211334 35 H 2.834641 2.249577 6.202395 3.358529 4.122315 36 H 2.452739 7.156627 10.634054 6.077810 6.865264 37 H 4.417634 8.637825 11.406643 6.613474 7.306647 38 H 6.770949 10.732655 12.756594 8.026890 8.819882 39 H 7.120631 9.728828 9.891909 5.845377 7.487138 40 H 4.918625 7.345944 8.076890 3.669644 5.634534 41 H 6.582322 4.511638 2.585811 2.263553 3.718126 42 H 8.834632 4.505935 2.589361 5.990215 6.015615 43 H 7.292476 2.556686 4.508712 5.761354 5.358219 44 H 4.094042 2.295703 6.139565 3.359636 2.079054 45 H 3.531405 3.836881 6.740415 2.705414 2.048342 46 H 4.207473 4.672275 5.544079 2.582967 5.136756 47 H 3.481208 4.401043 6.593434 3.918877 5.940890 48 H 4.619405 3.527803 4.881476 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482072 6.443342 0.000000 9 N 9.226610 11.342720 7.628481 0.000000 10 C 1.319579 1.359508 5.770121 10.036196 0.000000 11 C 2.201611 1.320761 5.661935 11.376836 2.088952 12 C 2.435770 3.602660 3.348448 10.005674 3.475211 13 C 3.281134 4.363904 2.969613 10.015953 4.256208 14 C 4.615673 5.856867 2.477354 10.048672 5.712438 15 C 5.708990 6.853445 3.164238 10.350436 6.722953 16 C 4.749007 6.427867 1.301753 8.885607 6.008125 17 C 6.099323 8.074740 2.308079 7.753205 7.416383 18 C 5.304610 7.403418 1.381215 6.859983 6.612610 19 C 8.300352 10.467795 6.487942 1.157946 9.191681 20 C 5.693797 7.918936 2.466475 5.385839 6.928486 21 C 6.611540 8.855770 3.731812 4.830907 7.810683 22 C 7.333162 9.587392 4.877086 3.508290 8.431424 23 C 7.243593 9.466380 5.082412 2.596087 8.249661 24 C 6.415865 8.595099 4.250709 3.508462 7.417030 25 C 5.585023 7.778859 2.869290 4.832008 6.711791 26 C 3.966883 4.255789 4.433909 11.371269 4.564690 27 C 4.309435 4.309958 5.216097 11.583684 4.638579 28 C 5.373031 4.838838 6.564554 12.912243 5.451616 29 C 6.065399 5.296589 7.223297 13.976325 6.130110 30 C 5.827468 5.248689 6.683728 13.808641 6.073681 31 C 4.845498 4.745985 5.348103 12.568458 5.338813 32 H 2.099663 2.152073 6.403169 9.774088 1.080750 33 H 3.229925 2.150880 6.134315 12.304579 3.150092 34 H 3.217495 4.979451 1.976962 8.180747 4.341023 35 H 5.108580 6.100738 3.321218 10.943528 6.142663 36 H 6.975700 8.973557 3.350934 7.706433 8.281762 37 H 6.981980 9.175282 4.069053 5.637125 8.205610 38 H 8.167484 10.404935 5.836393 3.487778 9.238046 39 H 6.667200 8.741595 4.893228 3.488135 7.547745 40 H 5.161609 7.248579 2.520739 5.647754 6.258899 41 H 4.109472 4.393251 4.984461 10.807251 4.448869 42 H 7.001827 6.003187 8.298368 14.986524 6.937789 43 H 6.624271 5.926019 7.431450 14.701295 6.846811 44 H 3.264477 3.970734 4.034932 10.905943 4.128856 45 H 2.522231 4.196797 2.734160 9.136962 3.756748 46 H 5.583953 6.872676 2.968149 9.612567 6.585673 47 H 6.624210 7.853821 3.464347 10.531150 7.700266 48 H 6.029481 6.830851 4.169258 11.308428 6.893005 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340070 1.550131 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827475 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956879 2.518745 1.506673 2.483358 17 C 7.216378 4.762533 4.810457 3.914174 4.677896 18 C 6.681675 4.355876 4.268417 3.669688 4.344135 19 C 10.416598 8.933499 8.936503 8.922324 9.254549 20 C 7.409498 5.334389 5.286926 4.936466 5.475233 21 C 8.398680 6.367437 6.524050 6.143309 6.765022 22 C 9.285861 7.447323 7.593871 7.342760 7.879345 23 C 9.287189 7.636972 7.628056 7.536795 7.918083 24 C 8.404587 6.804738 6.607460 6.599831 6.859166 25 C 7.419893 5.607583 5.350496 5.236932 5.548543 26 C 3.205175 2.506618 1.523976 2.531176 3.006356 27 C 3.594057 3.568980 2.537009 3.623709 3.675211 28 C 4.222020 4.698987 3.806990 4.768801 4.683465 29 C 4.521132 5.054612 4.348157 5.121300 5.137052 30 C 4.213003 4.367994 3.843130 4.414477 4.679503 31 C 3.557295 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181538 6.619168 7.568808 33 H 1.081515 2.856637 3.538445 4.810243 5.840290 34 H 4.351813 2.646193 1.931004 2.508571 3.070565 35 H 4.876035 2.762129 2.165293 1.092967 2.159861 36 H 8.138715 5.719022 5.868394 4.950106 5.679108 37 H 8.633896 6.514765 6.807183 6.304217 7.042341 38 H 10.124736 8.307033 8.553982 8.274179 8.860393 39 H 8.659682 7.269180 6.956566 7.080033 7.201803 40 H 6.866610 5.127118 4.638582 4.612633 4.771430 41 H 3.908500 3.821085 2.739792 3.875013 3.818863 42 H 5.344767 6.099648 5.431097 6.173065 6.106081 43 H 4.865549 5.044485 4.688204 5.085152 5.396689 44 H 2.735429 1.091195 2.189015 2.810151 4.234037 45 H 3.311899 1.091434 2.178565 2.765693 4.189236 46 H 6.002360 4.198432 2.770034 2.164948 1.092005 47 H 6.785667 4.710259 3.502132 2.169575 1.092006 48 H 5.788163 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535411 1.474233 4.227893 0.000000 21 C 4.715937 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539946 4.939429 3.765124 2.454939 2.421185 25 C 4.155742 3.758945 2.487256 3.722056 1.400473 26 C 3.861004 6.236261 5.758571 10.318902 6.777136 27 C 4.886595 7.252285 6.584915 10.595250 7.417063 28 C 6.136644 8.537552 7.934976 11.942424 8.798405 29 C 6.574807 8.974374 8.560385 12.966981 9.573349 30 C 5.854583 8.179596 7.946957 12.749736 9.092329 31 C 4.506720 6.814238 6.585724 11.490150 7.752049 32 H 6.804149 8.042632 7.147524 9.022850 7.256882 33 H 5.687867 7.593073 7.199474 11.312872 8.078837 34 H 2.488031 4.243601 3.227803 7.126636 3.828782 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601588 2.936682 37 H 4.818142 2.734783 2.724680 4.588539 2.160855 38 H 6.861839 5.068297 4.649363 2.673666 3.405601 39 H 6.185306 5.879677 4.636446 2.673585 3.405832 40 H 3.776386 4.027540 2.685849 4.597476 2.150748 41 H 4.924710 7.180032 6.336575 9.862509 6.983314 42 H 7.639926 10.041113 9.638479 13.991995 10.646734 43 H 6.488474 8.720478 8.631207 13.624324 9.850669 44 H 3.342559 5.069279 4.941288 9.816907 6.063086 45 H 2.572014 3.923573 3.506233 8.053276 4.429934 46 H 2.756918 4.791074 4.173848 8.553407 5.068248 47 H 2.695009 4.494718 4.395688 9.426643 5.581005 48 H 3.437686 5.711741 5.399022 10.228909 6.520754 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038035 9.086326 9.047947 7.954700 6.739814 27 C 8.738530 9.656445 9.421636 8.214843 7.122590 28 C 10.120447 11.042312 10.789784 9.564616 8.492874 29 C 10.854572 11.875520 11.751696 10.584799 9.432907 30 C 10.305524 11.423892 11.461382 10.390632 9.153053 31 C 8.942635 10.082178 10.175392 9.153637 7.886731 32 H 8.057329 8.513199 8.222632 7.434727 6.917431 33 H 9.090604 10.065530 10.130600 9.236251 8.169395 34 H 5.154208 6.040912 5.872242 4.756065 3.572904 35 H 6.798310 8.069825 8.394562 7.545695 6.169639 36 H 2.924808 4.245396 5.261252 5.280182 4.283848 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326001 9.129242 8.760775 7.498916 6.507931 42 H 11.933853 12.945191 12.795224 11.608943 10.477294 43 H 11.013726 12.184153 12.307320 11.285672 10.016065 44 H 7.009802 8.170617 8.489911 7.733000 6.498083 45 H 5.365340 6.456614 6.741972 6.029488 4.847026 46 H 6.425034 7.410679 7.279923 6.124892 4.893526 47 H 6.780324 7.933990 8.075674 7.110574 5.798333 48 H 7.825465 8.926274 8.915593 7.805030 6.523240 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532160 5.461994 6.242854 7.012803 7.067949 33 H 3.045928 3.541871 3.909884 3.885658 3.429398 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743143 4.022332 4.969867 5.021928 4.066188 36 H 7.287322 8.326283 9.605118 10.008581 9.167335 37 H 8.326600 9.165912 10.529926 11.147991 10.475218 38 H 10.060313 10.675451 12.061568 12.863403 12.365167 39 H 8.191142 8.269020 9.570608 10.685194 10.631332 40 H 5.930237 6.197198 7.547926 8.539866 8.353081 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991182 4.918370 4.970061 4.035703 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347299 3.693909 4.799850 5.516135 5.289570 47 H 4.007518 4.730843 5.656447 5.989887 5.435208 48 H 2.667808 3.178175 3.938527 4.280687 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374532 0.000000 33 H 2.971434 4.165303 0.000000 34 H 4.434302 4.969838 4.927924 0.000000 35 H 2.796881 7.125156 4.719163 3.514309 0.000000 36 H 7.806050 8.863893 8.517258 5.284336 5.202043 37 H 9.093720 8.522270 9.255425 5.683268 6.805673 38 H 11.009822 9.281902 10.905739 7.064988 8.938918 39 H 9.467048 7.470023 9.522432 5.036773 8.088372 40 H 7.143078 6.522937 7.582660 2.782120 5.628255 41 H 3.371854 5.124207 4.131621 3.185921 4.516424 42 H 3.388285 7.770953 4.647672 6.937098 6.028657 43 H 2.134573 7.861036 3.941255 6.556686 4.534349 44 H 2.800194 5.165191 2.693350 3.631604 2.579422 45 H 4.099315 4.605139 3.798210 2.526672 3.094750 46 H 4.288235 7.320808 6.178277 2.622837 3.062951 47 H 4.441882 8.546471 6.759168 3.892472 2.514694 48 H 3.111375 7.776519 5.647441 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304491 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294608 4.960210 4.302440 0.000000 40 H 4.753930 4.298273 4.959765 2.479108 0.000000 41 H 8.256803 8.866046 10.171224 7.448381 5.535027 42 H 11.070794 12.231074 13.937425 11.670309 9.564919 43 H 9.656348 11.097740 13.092229 11.580607 9.260373 44 H 5.955218 7.009376 8.973248 8.261374 6.070372 45 H 4.829208 5.475308 7.278076 6.601154 4.538552 46 H 5.804306 6.860693 8.437858 6.353006 4.008967 47 H 5.388537 6.968600 8.867215 7.527334 5.132952 48 H 6.710726 8.105310 9.917958 8.070475 5.680427 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967395 4.507338 0.000000 45 H 4.552386 7.169372 6.067001 1.778024 0.000000 46 H 3.522395 6.479086 6.126368 4.755357 4.377983 47 H 4.895799 6.910308 6.019847 4.914842 4.848756 48 H 3.518339 5.183178 4.621496 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867326025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000042 0.000005 -0.000002 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3025 2461. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000125 -0.000002910 -0.000001208 2 9 -0.000000965 -0.000001324 -0.000000281 3 9 0.000000999 0.000002820 0.000000881 4 8 0.000000430 0.000000854 0.000000217 5 7 -0.000001969 0.000000744 0.000000820 6 7 -0.000002033 0.000001379 0.000001139 7 7 -0.000002926 0.000002107 0.000001652 8 7 0.000000626 -0.000000863 -0.000000567 9 7 0.000001302 0.000001262 0.000000175 10 6 -0.000002585 0.000002232 0.000001609 11 6 -0.000002458 0.000001183 0.000001148 12 6 -0.000001385 -0.000000278 0.000000269 13 6 -0.000000125 -0.000000047 0.000000010 14 6 0.000000520 -0.000001087 -0.000000557 15 6 0.000001805 -0.000000861 -0.000000844 16 6 0.000000346 -0.000001491 -0.000000774 17 6 0.000000163 -0.000002574 -0.000001130 18 6 0.000000415 -0.000001493 -0.000000639 19 6 0.000001089 0.000000837 -0.000000039 20 6 0.000000628 -0.000000883 -0.000000533 21 6 0.000000229 -0.000001402 -0.000000597 22 6 0.000000423 -0.000000859 -0.000000469 23 6 0.000000977 0.000000224 -0.000000187 24 6 0.000001376 0.000000733 -0.000000010 25 6 0.000001235 0.000000168 -0.000000233 26 6 -0.000000027 0.000000380 0.000000170 27 6 0.000000490 0.000001433 0.000000454 28 6 0.000000528 0.000001781 0.000000590 29 6 0.000000048 0.000001138 0.000000441 30 6 -0.000000458 0.000000067 0.000000164 31 6 -0.000000514 -0.000000265 0.000000020 32 1 -0.000002768 0.000002898 0.000001942 33 1 -0.000002555 0.000000780 0.000001027 34 1 0.000000491 0.000000537 0.000000101 35 1 0.000000127 -0.000001742 -0.000000736 36 1 0.000000044 -0.000003228 -0.000001327 37 1 -0.000000260 -0.000002206 -0.000000834 38 1 0.000000068 -0.000001228 -0.000000531 39 1 0.000001805 0.000001579 0.000000144 40 1 0.000001515 0.000000575 -0.000000200 41 1 0.000000840 0.000001978 0.000000579 42 1 0.000000099 0.000001445 0.000000559 43 1 -0.000000814 -0.000000486 0.000000026 44 1 -0.000001840 -0.000000888 0.000000128 45 1 -0.000001458 -0.000000562 0.000000179 46 1 0.000002233 -0.000000215 -0.000000692 47 1 0.000002254 -0.000001617 -0.000001276 48 1 0.000001910 -0.000000627 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003228 RMS 0.000001227 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 0.000000012 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -2.32D-11 DEPred=-3.03D-11 R= 7.66D-01 Trust test= 7.66D-01 RLast= 7.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.54005872D-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= 1.83023881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 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-3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.491192D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962965 7.948309 6.665643 2 9 0 -2.010525 10.803492 2.889470 3 9 0 2.351587 9.527654 -0.056469 4 8 0 1.107008 8.410730 4.443504 5 7 0 1.133755 11.171693 5.057070 6 7 0 2.183351 10.902697 5.859219 7 7 0 2.699741 12.558024 4.411453 8 7 0 -0.483232 7.355956 6.490838 9 7 0 3.712838 4.223770 12.038462 10 6 0 3.095146 11.758153 5.437183 11 6 0 1.460161 12.154689 4.198917 12 6 0 -0.086816 10.393294 5.138231 13 6 0 -0.044894 9.172974 4.183262 14 6 0 -1.330327 8.308386 4.366552 15 6 0 -1.303931 7.079804 3.447388 16 6 0 -1.463452 7.861269 5.799182 17 6 0 -2.194617 7.256412 8.036309 18 6 0 -0.876042 7.013177 7.769884 19 6 0 2.938077 4.697204 11.319821 20 6 0 0.107404 6.424089 8.696801 21 6 0 -0.143043 6.371299 10.074292 22 6 0 0.779565 5.802839 10.938212 23 6 0 1.975699 5.284886 10.427238 24 6 0 2.242324 5.339641 9.054887 25 6 0 1.310064 5.907194 8.199053 26 6 0 0.061694 9.664239 2.744582 27 6 0 1.175940 9.352368 1.966553 28 6 0 1.266822 9.841265 0.672427 29 6 0 0.287973 10.639860 0.103566 30 6 0 -0.828557 10.957004 0.870747 31 6 0 -0.919288 10.467353 2.162874 32 1 0 4.076012 11.811321 5.887845 33 1 0 0.771387 12.538915 3.458893 34 1 0 0.972245 7.973961 5.304233 35 1 0 -2.195426 8.928849 4.119153 36 1 0 -2.751098 7.052131 8.938946 37 1 0 -1.057130 6.791691 10.479503 38 1 0 0.584315 5.765112 12.003827 39 1 0 3.171238 4.936900 8.667230 40 1 0 1.505669 5.947052 7.133789 41 1 0 1.965945 8.735298 2.374554 42 1 0 0.401516 11.001136 -0.911378 43 1 0 -1.627577 11.577905 0.483170 44 1 0 -0.935371 11.038197 4.904218 45 1 0 -0.170920 10.053443 6.171989 46 1 0 -0.416198 6.479057 3.655974 47 1 0 -2.191971 6.465900 3.611654 48 1 0 -1.283458 7.386416 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828944 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660087 4.226031 4.800651 0.000000 5 N 5.455349 3.836738 5.507655 2.828445 0.000000 6 N 5.988597 5.139829 6.075723 3.061481 1.348130 7 N 7.641799 5.251802 5.409869 4.442733 2.188846 8 N 2.555487 5.214210 7.457862 2.798747 4.385224 9 N 9.343753 12.639371 13.276730 9.055627 10.181609 10 C 7.261180 5.785334 5.975635 4.018125 2.082180 11 C 6.583496 3.947916 5.079790 3.768524 1.345083 12 C 4.072244 2.987615 5.803451 2.416283 1.449926 13 C 4.022084 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882706 2.440696 3.840189 15 C 3.723421 3.830979 5.624215 2.928521 5.027618 16 C 1.734033 4.174013 7.184707 2.957538 4.272602 17 C 1.716917 6.253449 9.556127 5.014123 5.939980 18 C 2.539502 6.282673 8.831307 4.117092 5.356482 19 C 8.188611 11.525894 12.373245 8.026632 9.186765 20 C 3.984471 7.575611 9.554486 4.799634 6.069661 21 C 4.696575 8.646011 10.900371 6.117817 7.060207 22 C 6.071608 9.877924 11.714458 7.006394 7.971066 23 C 6.755281 10.156916 11.315939 6.806658 8.012620 24 C 6.293542 9.271071 10.028369 5.655562 7.157115 25 C 4.977577 7.949322 9.074478 4.518083 6.133359 26 C 5.240964 2.369173 3.620518 2.355908 2.961306 27 C 6.417427 3.620924 2.346378 2.650796 3.586505 28 C 7.575818 4.072120 1.344007 4.036458 4.583977 29 C 7.802173 3.615401 2.349706 4.947211 5.053255 30 C 6.869408 2.344325 3.607781 4.795260 4.628397 31 C 5.549516 1.353413 4.062899 3.679246 3.617658 32 H 8.066910 6.859439 6.597245 4.739740 3.123490 33 H 6.730698 3.327908 4.891063 4.257231 2.134192 34 H 4.164130 4.768044 5.749232 0.974567 3.211334 35 H 2.834641 2.249576 6.202395 3.358529 4.122315 36 H 2.452739 7.156627 10.634054 6.077810 6.865263 37 H 4.417635 8.637830 11.406645 6.613476 7.306653 38 H 6.770949 10.732659 12.756594 8.026891 8.819889 39 H 7.120631 9.728828 9.891905 5.845375 7.487139 40 H 4.918625 7.345942 8.076886 3.669642 5.634533 41 H 6.582321 4.511638 2.585811 2.263553 3.718125 42 H 8.834632 4.505935 2.589361 5.990215 6.015615 43 H 7.292476 2.556686 4.508712 5.761354 5.358220 44 H 4.094040 2.295704 6.139564 3.359636 2.079054 45 H 3.531402 3.836881 6.740414 2.705415 2.048342 46 H 4.207474 4.672274 5.544079 2.582967 5.136756 47 H 3.481209 4.401043 6.593435 3.918877 5.940890 48 H 4.619406 3.527802 4.881477 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482073 6.443343 0.000000 9 N 9.226616 11.342726 7.628481 0.000000 10 C 1.319579 1.359508 5.770122 10.036202 0.000000 11 C 2.201611 1.320761 5.661936 11.376841 2.088952 12 C 2.435770 3.602660 3.348450 10.005678 3.475211 13 C 3.281135 4.363904 2.969613 10.015954 4.256209 14 C 4.615673 5.856867 2.477354 10.048672 5.712439 15 C 5.708990 6.853444 3.164237 10.350433 6.722953 16 C 4.749006 6.427867 1.301753 8.885607 6.008124 17 C 6.099321 8.074739 2.308079 7.753205 7.416382 18 C 5.304610 7.403419 1.381215 6.859983 6.612610 19 C 8.300357 10.467800 6.487942 1.157946 9.191686 20 C 5.693800 7.918938 2.466475 5.385839 6.928488 21 C 6.611544 8.855774 3.731812 4.830907 7.810687 22 C 7.333168 9.587398 4.877086 3.508290 8.431429 23 C 7.243598 9.466384 5.082412 2.596086 8.249666 24 C 6.415868 8.595101 4.250709 3.508462 7.417033 25 C 5.585025 7.778859 2.869289 4.832008 6.711792 26 C 3.966884 4.255789 4.433910 11.371270 4.564691 27 C 4.309437 4.309958 5.216097 11.583684 4.638580 28 C 5.373032 4.838838 6.564553 12.912242 5.451617 29 C 6.065400 5.296590 7.223297 13.976325 6.130111 30 C 5.827469 5.248690 6.683728 13.808642 6.073683 31 C 4.845499 4.745986 5.348104 12.568459 5.338815 32 H 2.099663 2.152073 6.403170 9.774095 1.080750 33 H 3.229925 2.150880 6.134316 12.304584 3.150092 34 H 3.217496 4.979451 1.976962 8.180748 4.341024 35 H 5.108580 6.100738 3.321218 10.943528 6.142663 36 H 6.975698 8.973555 3.350934 7.706433 8.281760 37 H 6.981984 9.175288 4.069054 5.637125 8.205615 38 H 8.167490 10.404942 5.836393 3.487778 9.238052 39 H 6.667203 8.741595 4.893227 3.488135 7.547747 40 H 5.161608 7.248577 2.520738 5.647754 6.258898 41 H 4.109474 4.393250 4.984461 10.807250 4.448870 42 H 7.001829 6.003188 8.298368 14.986524 6.937790 43 H 6.624272 5.926021 7.431450 14.701296 6.846813 44 H 3.264477 3.970734 4.034934 10.905948 4.128856 45 H 2.522230 4.196797 2.734162 9.136967 3.756748 46 H 5.583954 6.872675 2.968148 9.612563 6.585673 47 H 6.624210 7.853821 3.464346 10.531145 7.700266 48 H 6.029482 6.830851 4.169257 11.308425 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340069 1.550131 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827474 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956879 2.518745 1.506673 2.483358 17 C 7.216377 4.762532 4.810457 3.914174 4.677896 18 C 6.681676 4.355878 4.268418 3.669688 4.344134 19 C 10.416602 8.933503 8.936504 8.922324 9.254546 20 C 7.409500 5.334391 5.286927 4.936466 5.475232 21 C 8.398685 6.367442 6.524052 6.143309 6.765020 22 C 9.285867 7.447328 7.593873 7.342760 7.879343 23 C 9.287193 7.636976 7.628057 7.536794 7.918081 24 C 8.404588 6.804741 6.607460 6.599830 6.859164 25 C 7.419893 5.607584 5.350496 5.236931 5.548541 26 C 3.205174 2.506618 1.523976 2.531176 3.006356 27 C 3.594055 3.568980 2.537009 3.623710 3.675211 28 C 4.222019 4.698987 3.806990 4.768802 4.683465 29 C 4.521131 5.054612 4.348157 5.121300 5.137052 30 C 4.213003 4.367994 3.843130 4.414477 4.679502 31 C 3.557295 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181539 6.619169 7.568809 33 H 1.081515 2.856637 3.538444 4.810242 5.840289 34 H 4.351813 2.646194 1.931005 2.508570 3.070564 35 H 4.876035 2.762128 2.165293 1.092967 2.159861 36 H 8.138715 5.719021 5.868394 4.950106 5.679108 37 H 8.633902 6.514771 6.807186 6.304218 7.042340 38 H 10.124743 8.307039 8.553985 8.274180 8.860391 39 H 8.659683 7.269182 6.956565 7.080031 7.201800 40 H 6.866608 5.127117 4.638580 4.612631 4.771428 41 H 3.908498 3.821085 2.739791 3.875013 3.818864 42 H 5.344766 6.099647 5.431097 6.173065 6.106081 43 H 4.865550 5.044485 4.688204 5.085152 5.396689 44 H 2.735430 1.091195 2.189015 2.810151 4.234037 45 H 3.311899 1.091434 2.178565 2.765693 4.189236 46 H 6.002359 4.198432 2.770034 2.164948 1.092005 47 H 6.785667 4.710259 3.502132 2.169575 1.092006 48 H 5.788162 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539946 4.939429 3.765124 2.454939 2.421185 25 C 4.155741 3.758945 2.487256 3.722055 1.400473 26 C 3.861004 6.236261 5.758572 10.318903 6.777136 27 C 4.886595 7.252284 6.584914 10.595249 7.417063 28 C 6.136644 8.537552 7.934976 11.942423 8.798404 29 C 6.574808 8.974374 8.560385 12.966981 9.573349 30 C 5.854583 8.179596 7.946957 12.749737 9.092330 31 C 4.506720 6.814238 6.585724 11.490151 7.752050 32 H 6.804148 8.042629 7.147524 9.022856 7.256883 33 H 5.687867 7.593073 7.199476 11.312876 8.078840 34 H 2.488031 4.243600 3.227802 7.126636 3.828782 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734783 2.724680 4.588539 2.160855 38 H 6.861840 5.068297 4.649363 2.673665 3.405600 39 H 6.185305 5.879678 4.636446 2.673585 3.405832 40 H 3.776385 4.027541 2.685849 4.597476 2.150748 41 H 4.924710 7.180032 6.336575 9.862507 6.983314 42 H 7.639927 10.041114 9.638479 13.991995 10.646734 43 H 6.488474 8.720478 8.631208 13.624326 9.850670 44 H 3.342559 5.069279 4.941290 9.816911 6.063089 45 H 2.572014 3.923573 3.506235 8.053281 4.429938 46 H 2.756918 4.791075 4.173847 8.553404 5.068246 47 H 2.695009 4.494718 4.395687 9.426639 5.581003 48 H 3.437686 5.711741 5.399021 10.228906 6.520752 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038037 9.086327 9.047947 7.954699 6.739813 27 C 8.738531 9.656446 9.421635 8.214842 7.122589 28 C 10.120448 11.042312 10.789784 9.564614 8.492873 29 C 10.854574 11.875521 11.751696 10.584798 9.432906 30 C 10.305527 11.423894 11.461383 10.390631 9.153052 31 C 8.942637 10.082180 10.175393 9.153636 7.886731 32 H 8.057333 8.513204 8.222637 7.434730 6.917432 33 H 9.090610 10.065536 10.130604 9.236252 8.169395 34 H 5.154208 6.040913 5.872242 4.756064 3.572903 35 H 6.798311 8.069826 8.394563 7.545694 6.169639 36 H 2.924808 4.245396 5.261253 5.280183 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326001 9.129242 8.760773 7.498914 6.507929 42 H 11.933854 12.945192 12.795224 11.608941 10.477292 43 H 11.013729 12.184155 12.307322 11.285672 10.016064 44 H 7.009807 8.170622 8.489915 7.733003 6.498085 45 H 5.365346 6.456620 6.741976 6.029492 4.847028 46 H 6.425032 7.410676 7.279920 6.124889 4.893524 47 H 6.780321 7.933986 8.075670 7.110571 5.798330 48 H 7.825464 8.926272 8.915590 7.805027 6.523237 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532161 5.461996 6.242856 7.012805 7.067951 33 H 3.045926 3.541868 3.909881 3.885655 3.429397 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743143 4.022333 4.969867 5.021928 4.066188 36 H 7.287322 8.326283 9.605118 10.008581 9.167335 37 H 8.326602 9.165914 10.529928 11.147994 10.475222 38 H 10.060315 10.675453 12.061570 12.863405 12.365170 39 H 8.191140 8.269018 9.570605 10.685192 10.631330 40 H 5.930235 6.197195 7.547923 8.539863 8.353079 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918370 4.970060 4.035703 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347298 3.693909 4.799849 5.516135 5.289569 47 H 4.007518 4.730843 5.656447 5.989887 5.435208 48 H 2.667808 3.178176 3.938527 4.280687 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374534 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969840 4.927924 0.000000 35 H 2.796882 7.125156 4.719163 3.514308 0.000000 36 H 7.806050 8.863890 8.517258 5.284335 5.202043 37 H 9.093723 8.522274 9.255432 5.683269 6.805675 38 H 11.009825 9.281909 10.905746 7.064989 8.938919 39 H 9.467047 7.470025 9.522432 5.036771 8.088371 40 H 7.143076 6.522936 7.582657 2.782117 5.628254 41 H 3.371854 5.124209 4.131618 3.185921 4.516425 42 H 3.388285 7.770955 4.647670 6.937098 6.028658 43 H 2.134573 7.861038 3.941255 6.556686 4.534349 44 H 2.800194 5.165191 2.693351 3.631605 2.579422 45 H 4.099315 4.605138 3.798211 2.526673 3.094750 46 H 4.288235 7.320809 6.178275 2.622836 3.062951 47 H 4.441882 8.546472 6.759167 3.892472 2.514694 48 H 3.111375 7.776521 5.647439 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304490 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294610 4.960210 4.302439 0.000000 40 H 4.753931 4.298273 4.959765 2.479107 0.000000 41 H 8.256803 8.866047 10.171224 7.448378 5.535024 42 H 11.070794 12.231076 13.937427 11.670306 9.564916 43 H 9.656349 11.097744 13.092233 11.580606 9.260371 44 H 5.955218 7.009382 8.973255 8.261376 6.070372 45 H 4.829208 5.475314 7.278083 6.601157 4.538552 46 H 5.804306 6.860691 8.437855 6.353002 4.008964 47 H 5.388537 6.968598 8.867211 7.527331 5.132950 48 H 6.710727 8.105309 9.917956 8.070472 5.680425 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507338 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522395 6.479086 6.126367 4.755357 4.377983 47 H 4.895799 6.910308 6.019846 4.914842 4.848756 48 H 3.518340 5.183178 4.621495 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866806177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000006 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2247 204. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 0.000000057 -0.000002906 -0.000001214 2 9 -0.000000966 -0.000001318 -0.000000265 3 9 0.000000979 0.000002819 0.000000885 4 8 0.000000429 0.000000830 0.000000214 5 7 -0.000002001 0.000000736 0.000000805 6 7 -0.000002053 0.000001373 0.000001124 7 7 -0.000002905 0.000002110 0.000001637 8 7 0.000000618 -0.000000892 -0.000000499 9 7 0.000001280 0.000001286 0.000000156 10 6 -0.000002544 0.000002217 0.000001582 11 6 -0.000002498 0.000001195 0.000001224 12 6 -0.000001381 -0.000000261 0.000000268 13 6 -0.000000120 -0.000000020 0.000000052 14 6 0.000000551 -0.000001095 -0.000000577 15 6 0.000001817 -0.000000877 -0.000000848 16 6 0.000000396 -0.000001502 -0.000000727 17 6 0.000000189 -0.000002597 -0.000001114 18 6 0.000000467 -0.000001477 -0.000000716 19 6 0.000001246 0.000000735 0.000000107 20 6 0.000000613 -0.000000885 -0.000000542 21 6 0.000000207 -0.000001381 -0.000000660 22 6 0.000000340 -0.000000803 -0.000000423 23 6 0.000000935 0.000000259 -0.000000210 24 6 0.000001374 0.000000744 -0.000000142 25 6 0.000001177 0.000000181 -0.000000254 26 6 -0.000000034 0.000000368 0.000000169 27 6 0.000000507 0.000001421 0.000000431 28 6 0.000000511 0.000001802 0.000000569 29 6 0.000000051 0.000001132 0.000000466 30 6 -0.000000420 0.000000068 0.000000143 31 6 -0.000000526 -0.000000253 0.000000003 32 1 -0.000002764 0.000002896 0.000001940 33 1 -0.000002555 0.000000784 0.000001025 34 1 0.000000483 0.000000543 0.000000092 35 1 0.000000112 -0.000001723 -0.000000743 36 1 0.000000041 -0.000003228 -0.000001326 37 1 -0.000000249 -0.000002207 -0.000000833 38 1 0.000000077 -0.000001228 -0.000000507 39 1 0.000001832 0.000001562 0.000000148 40 1 0.000001511 0.000000566 -0.000000173 41 1 0.000000838 0.000001974 0.000000584 42 1 0.000000099 0.000001444 0.000000569 43 1 -0.000000815 -0.000000483 0.000000030 44 1 -0.000001829 -0.000000898 0.000000133 45 1 -0.000001457 -0.000000563 0.000000170 46 1 0.000002221 -0.000000205 -0.000000693 47 1 0.000002246 -0.000001620 -0.000001275 48 1 0.000001911 -0.000000623 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003228 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000020 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 Trust test= 0.00D+00 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-8.78401056D-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= 1.83023882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001091 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 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1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 -0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23919 0.00000 0.00000 -0.00000 -0.00000 1.23918 D6 -0.88045 0.00000 0.00000 -0.00000 -0.00000 -0.88045 D7 -2.97873 -0.00000 0.00000 -0.00000 -0.00000 -2.97873 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00000 -0.00000 3.08486 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D12 -3.07936 0.00000 0.00000 0.00000 0.00000 -3.07936 D13 0.07107 0.00000 0.00000 -0.00000 -0.00000 0.07107 D14 -1.57112 0.00000 0.00000 0.00001 0.00001 -1.57112 D15 2.57389 0.00000 0.00000 0.00001 0.00001 2.57389 D16 0.52132 0.00000 0.00000 0.00001 0.00001 0.52132 D17 1.49400 0.00000 0.00000 0.00001 0.00001 1.49401 D18 -0.64417 0.00000 0.00000 0.00001 0.00001 -0.64417 D19 -2.69674 0.00000 0.00000 0.00001 0.00001 -2.69674 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00498 -0.00000 0.00000 -0.00000 -0.00000 0.00498 D25 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D26 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12763 -0.00000 0.00000 -0.00000 -0.00000 -3.12763 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D30 0.94912 0.00000 0.00000 0.00000 0.00000 0.94912 D31 3.07602 -0.00000 0.00000 0.00000 0.00000 3.07602 D32 -1.09153 0.00000 0.00000 0.00000 0.00000 -1.09153 D33 3.06957 0.00000 0.00000 0.00000 0.00000 3.06957 D34 -1.08672 -0.00000 0.00000 0.00000 0.00000 -1.08672 D35 1.02891 0.00000 0.00000 0.00000 0.00000 1.02892 D36 -1.10848 0.00000 0.00000 0.00000 0.00000 -1.10848 D37 1.01842 -0.00000 0.00000 0.00000 0.00000 1.01842 D38 3.13405 0.00000 0.00000 0.00000 0.00000 3.13405 D39 -1.01037 0.00000 0.00000 0.00000 0.00000 -1.01037 D40 1.11268 0.00000 0.00000 0.00000 0.00000 1.11269 D41 -3.10571 0.00000 0.00000 0.00000 0.00000 -3.10571 D42 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D43 -1.00279 0.00000 0.00000 0.00000 0.00000 -1.00279 D44 1.06200 0.00000 0.00000 0.00000 0.00000 1.06200 D45 1.05290 0.00000 0.00000 0.00000 0.00000 1.05290 D46 -3.10723 0.00000 0.00000 0.00000 0.00000 -3.10723 D47 -1.04244 0.00000 0.00000 0.00000 0.00000 -1.04244 D48 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02055 D49 -3.13069 0.00000 0.00000 0.00000 0.00000 -3.13069 D50 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 D51 -1.06174 0.00000 0.00000 0.00000 0.00000 -1.06174 D52 -2.12277 0.00000 0.00000 0.00000 0.00000 -2.12277 D53 1.05028 0.00000 0.00000 0.00000 0.00000 1.05028 D54 1.01289 -0.00000 0.00000 0.00000 0.00000 1.01289 D55 3.10671 -0.00000 0.00000 0.00000 0.00000 3.10671 D56 -1.08309 -0.00000 0.00000 0.00000 0.00000 -1.08309 D57 -1.11980 0.00000 0.00000 0.00000 0.00000 -1.11980 D58 0.97402 0.00000 0.00000 0.00000 0.00000 0.97402 D59 3.06741 0.00000 0.00000 0.00000 0.00000 3.06741 D60 3.09466 0.00000 0.00000 0.00000 0.00000 3.09466 D61 -1.09471 0.00000 0.00000 0.00000 0.00000 -1.09471 D62 0.99868 0.00000 0.00000 0.00000 0.00000 0.99869 D63 2.35090 0.00000 0.00000 0.00001 0.00001 2.35090 D64 -0.81310 0.00000 0.00000 0.00001 0.00001 -0.81310 D65 -1.79311 -0.00000 0.00000 0.00001 0.00001 -1.79310 D66 1.32608 0.00000 0.00000 0.00001 0.00001 1.32608 D67 0.28789 0.00000 0.00000 0.00001 0.00001 0.28790 D68 -2.87611 0.00000 0.00000 0.00001 0.00001 -2.87610 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D71 3.10510 0.00000 0.00000 -0.00000 -0.00000 3.10510 D72 -0.02252 -0.00000 0.00000 -0.00000 -0.00000 -0.02252 D73 2.86186 -0.00000 0.00000 -0.00001 -0.00001 2.86185 D74 -0.28086 -0.00000 0.00000 -0.00001 -0.00001 -0.28087 D75 -0.29436 -0.00000 0.00000 -0.00001 -0.00001 -0.29437 D76 2.84610 -0.00000 0.00000 -0.00001 -0.00001 2.84609 D77 3.12918 0.00000 0.00000 0.00000 0.00000 3.12918 D78 -0.03065 0.00000 0.00000 0.00000 0.00000 -0.03065 D79 -0.01128 0.00000 0.00000 0.00000 0.00000 -0.01128 D80 3.11207 -0.00000 0.00000 -0.00000 -0.00000 3.11207 D81 -3.13261 -0.00000 0.00000 -0.00000 -0.00000 -3.13261 D82 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D83 0.00787 -0.00000 0.00000 0.00000 0.00000 0.00787 D84 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11661 D88 0.01580 0.00000 0.00000 0.00000 0.00000 0.01580 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 -0.00000 0.00000 0.00000 0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13783 0.00000 0.00000 -0.00000 -0.00000 3.13783 D100 0.00420 -0.00000 0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.438799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962970 7.948291 6.665634 2 9 0 -2.010522 10.803497 2.889477 3 9 0 2.351583 9.527660 -0.056472 4 8 0 1.107006 8.410721 4.443499 5 7 0 1.133759 11.171684 5.057073 6 7 0 2.183359 10.902681 5.859215 7 7 0 2.699743 12.558018 4.411459 8 7 0 -0.483233 7.355952 6.490835 9 7 0 3.712844 4.223797 12.038472 10 6 0 3.095153 11.758138 5.437180 11 6 0 1.460161 12.154687 4.198927 12 6 0 -0.086813 10.393286 5.138234 13 6 0 -0.044893 9.172969 4.183261 14 6 0 -1.330329 8.308383 4.366549 15 6 0 -1.303934 7.079804 3.447381 16 6 0 -1.463455 7.861262 5.799177 17 6 0 -2.194622 7.256397 8.036301 18 6 0 -0.876044 7.013170 7.769880 19 6 0 2.938081 4.697225 11.319828 20 6 0 0.107402 6.424089 8.696799 21 6 0 -0.143041 6.371310 10.074291 22 6 0 0.779568 5.802856 10.938214 23 6 0 1.975701 5.284900 10.427241 24 6 0 2.242323 5.339643 9.054889 25 6 0 1.310062 5.907189 8.199053 26 6 0 0.061694 9.664240 2.744582 27 6 0 1.175938 9.352369 1.966551 28 6 0 1.266820 9.841271 0.672427 29 6 0 0.287972 10.639871 0.103571 30 6 0 -0.828556 10.957014 0.870754 31 6 0 -0.919287 10.467359 2.162879 32 1 0 4.076021 11.811302 5.887837 33 1 0 0.771383 12.538920 3.458910 34 1 0 0.972245 7.973953 5.304228 35 1 0 -2.195426 8.928848 4.119151 36 1 0 -2.751104 7.052111 8.938936 37 1 0 -1.057128 6.791706 10.479500 38 1 0 0.584320 5.765140 12.003829 39 1 0 3.171236 4.936898 8.667235 40 1 0 1.505664 5.947038 7.133788 41 1 0 1.965942 8.735295 2.374549 42 1 0 0.401515 11.001150 -0.911372 43 1 0 -1.627575 11.577919 0.483181 44 1 0 -0.935367 11.038191 4.904226 45 1 0 -0.170914 10.053431 6.171992 46 1 0 -0.416203 6.479054 3.655965 47 1 0 -2.191976 6.465901 3.611644 48 1 0 -1.283461 7.386419 2.399204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828946 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660090 4.226031 4.800651 0.000000 5 N 5.455357 3.836735 5.507654 2.828446 0.000000 6 N 5.988609 5.139826 6.075716 3.061478 1.348130 7 N 7.641807 5.251797 5.409869 4.442737 2.188846 8 N 2.555487 5.214207 7.457863 2.798747 4.385219 9 N 9.343753 12.639361 13.276733 9.055625 10.181588 10 C 7.261190 5.785330 5.975629 4.018125 2.082180 11 C 6.583502 3.947912 5.079795 3.768529 1.345083 12 C 4.072252 2.987614 5.803451 2.416283 1.449926 13 C 4.022087 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840189 15 C 3.723416 3.830981 5.624214 2.928520 5.027618 16 C 1.734033 4.174013 7.184707 2.957539 4.272603 17 C 1.716917 6.253448 9.556128 5.014125 5.939983 18 C 2.539502 6.282670 8.831309 4.117092 5.356479 19 C 8.188611 11.525886 12.373249 8.026630 9.186746 20 C 3.984471 7.575606 9.554488 4.799633 6.069652 21 C 4.696574 8.646000 10.900369 6.117814 7.060191 22 C 6.071608 9.877913 11.714457 7.006390 7.971047 23 C 6.755280 10.156908 11.315942 6.806656 8.012603 24 C 6.293541 9.271068 10.028376 5.655563 7.157105 25 C 4.977577 7.949321 9.074484 4.518085 6.133354 26 C 5.240966 2.369173 3.620518 2.355908 2.961305 27 C 6.417428 3.620924 2.346378 2.650796 3.586505 28 C 7.575819 4.072120 1.344007 4.036458 4.583975 29 C 7.802173 3.615401 2.349706 4.947211 5.053253 30 C 6.869409 2.344325 3.607781 4.795260 4.628394 31 C 5.549517 1.353413 4.062899 3.679246 3.617656 32 H 8.066922 6.859434 6.597235 4.739738 3.123490 33 H 6.730702 3.327904 4.891076 4.257239 2.134192 34 H 4.164133 4.768043 5.749233 0.974567 3.211333 35 H 2.834642 2.249577 6.202394 3.358529 4.122315 36 H 2.452739 7.156627 10.634055 6.077812 6.865268 37 H 4.417634 8.637816 11.406640 6.613471 7.306634 38 H 6.770949 10.732645 12.756592 8.026886 8.819866 39 H 7.120631 9.728828 9.891915 5.845378 7.487132 40 H 4.918625 7.345946 8.076897 3.669648 5.634535 41 H 6.582322 4.511638 2.585811 2.263553 3.718126 42 H 8.834633 4.505935 2.589361 5.990215 6.015613 43 H 7.292476 2.556686 4.508712 5.761354 5.358217 44 H 4.094046 2.295703 6.139565 3.359636 2.079054 45 H 3.531412 3.836881 6.740414 2.705414 2.048342 46 H 4.207469 4.672276 5.544080 2.582966 5.136757 47 H 3.481202 4.401044 6.593434 3.918877 5.940890 48 H 4.619402 3.527805 4.881475 3.307970 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482069 6.443340 0.000000 9 N 9.226593 11.342704 7.628482 0.000000 10 C 1.319579 1.359508 5.770119 10.036179 0.000000 11 C 2.201611 1.320761 5.661932 11.376821 2.088952 12 C 2.435770 3.602660 3.348443 10.005661 3.475211 13 C 3.281133 4.363904 2.969611 10.015949 4.256208 14 C 4.615673 5.856868 2.477354 10.048673 5.712438 15 C 5.708988 6.853445 3.164241 10.350443 6.722952 16 C 4.749008 6.427869 1.301753 8.885607 6.008127 17 C 6.099329 8.074744 2.308079 7.753204 7.416389 18 C 5.304610 7.403417 1.381215 6.859983 6.612610 19 C 8.300336 10.467781 6.487942 1.157946 9.191665 20 C 5.693792 7.918931 2.466475 5.385839 6.928481 21 C 6.611530 8.855759 3.731811 4.830907 7.810674 22 C 7.333149 9.587378 4.877085 3.508290 8.431411 23 C 7.243580 9.466369 5.082412 2.596087 8.249649 24 C 6.415856 8.595093 4.250710 3.508462 7.417022 25 C 5.585018 7.778857 2.869291 4.832009 6.711788 26 C 3.966879 4.255788 4.433908 11.371266 4.564687 27 C 4.309431 4.309959 5.216097 11.583683 4.638575 28 C 5.373025 4.838837 6.564554 12.912243 5.451610 29 C 6.065393 5.296586 7.223297 13.976323 6.130104 30 C 5.827463 5.248685 6.683727 13.808637 6.073676 31 C 4.845494 4.745982 5.348102 12.568453 5.338809 32 H 2.099663 2.152073 6.403167 9.774070 1.080750 33 H 3.229925 2.150880 6.134312 12.304565 3.150092 34 H 3.217492 4.979452 1.976962 8.180745 4.341022 35 H 5.108580 6.100737 3.321218 10.943527 6.142662 36 H 6.975708 8.973561 3.350934 7.706432 8.281770 37 H 6.981969 9.175268 4.069051 5.637125 8.205599 38 H 8.167469 10.404917 5.836391 3.487778 9.238030 39 H 6.667192 8.741591 4.893229 3.488136 7.547739 40 H 5.161608 7.248583 2.520742 5.647754 6.258901 41 H 4.109468 4.393253 4.984462 10.807251 4.448866 42 H 7.001821 6.003184 8.298368 14.986522 6.937782 43 H 6.624266 5.926014 7.431449 14.701290 6.846806 44 H 3.264478 3.970733 4.034927 10.905929 4.128856 45 H 2.522232 4.196797 2.734154 9.136947 3.756750 46 H 5.583951 6.872678 2.968153 9.612576 6.585672 47 H 6.624209 7.853822 3.464352 10.531161 7.700265 48 H 6.029478 6.830851 4.169260 11.308435 6.893003 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340071 1.550131 0.000000 14 C 4.754891 2.547283 1.559951 0.000000 15 C 5.827477 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956879 2.518745 1.506673 2.483358 17 C 7.216379 4.762534 4.810458 3.914174 4.677895 18 C 6.681673 4.355873 4.268416 3.669688 4.344137 19 C 10.416584 8.933487 8.936499 8.922324 9.254556 20 C 7.409492 5.334382 5.286924 4.936466 5.475237 21 C 8.398668 6.367426 6.524045 6.143307 6.765026 22 C 9.285847 7.447310 7.593865 7.342759 7.879350 23 C 9.287178 7.636961 7.628052 7.536795 7.918090 24 C 8.404581 6.804731 6.607459 6.599833 6.859173 25 C 7.419890 5.607578 5.350496 5.236934 5.548548 26 C 3.205176 2.506618 1.523976 2.531176 3.006356 27 C 3.594060 3.568980 2.537009 3.623709 3.675211 28 C 4.222023 4.698987 3.806990 4.768801 4.683465 29 C 4.521132 5.054612 4.348157 5.121300 5.137053 30 C 4.213001 4.367993 3.843130 4.414477 4.679504 31 C 3.557294 3.090508 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181536 6.619168 7.568806 33 H 1.081515 2.856637 3.538448 4.810244 5.840293 34 H 4.351815 2.646191 1.931004 2.508571 3.070566 35 H 4.876035 2.762129 2.165293 1.092967 2.159861 36 H 8.138718 5.719024 5.868395 4.950106 5.679107 37 H 8.633881 6.514753 6.807176 6.304214 7.042344 38 H 10.124718 8.307018 8.553976 8.274178 8.860398 39 H 8.659679 7.269175 6.956566 7.080035 7.201810 40 H 6.866614 5.127118 4.638585 4.612636 4.771435 41 H 3.908505 3.821085 2.739792 3.875012 3.818863 42 H 5.344766 6.099647 5.431097 6.173065 6.106082 43 H 4.865546 5.044485 4.688204 5.085152 5.396690 44 H 2.735427 1.091195 2.189015 2.810150 4.234037 45 H 3.311898 1.091434 2.178565 2.765694 4.189236 46 H 6.002363 4.198432 2.770035 2.164948 1.092005 47 H 6.785668 4.710259 3.502132 2.169575 1.092006 48 H 5.788164 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535411 1.474233 4.227893 0.000000 21 C 4.715936 3.024197 2.501917 3.721187 1.401068 22 C 5.973097 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195670 4.263911 1.438140 2.789753 24 C 5.539947 4.939428 3.765124 2.454940 2.421185 25 C 4.155743 3.758944 2.487256 3.722056 1.400473 26 C 3.861005 6.236262 5.758571 10.318899 6.777134 27 C 4.886595 7.252285 6.584915 10.595249 7.417063 28 C 6.136644 8.537552 7.934977 11.942423 8.798405 29 C 6.574808 8.974374 8.560385 12.966979 9.573348 30 C 5.854583 8.179596 7.946956 12.749732 9.092328 31 C 4.506719 6.814238 6.585723 11.490145 7.752047 32 H 6.804151 8.042639 7.147525 9.022834 7.256878 33 H 5.687867 7.593072 7.199471 11.312859 8.078831 34 H 2.488033 4.243602 3.227804 7.126634 3.828782 35 H 2.120851 4.259244 4.328788 9.803534 5.703656 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818140 2.734785 2.724679 4.588539 2.160855 38 H 6.861838 5.068298 4.649363 2.673665 3.405600 39 H 6.185307 5.879676 4.636446 2.673585 3.405832 40 H 3.776387 4.027539 2.685849 4.597476 2.150748 41 H 4.924711 7.180033 6.336576 9.862509 6.983315 42 H 7.639926 10.041114 9.638479 13.991994 10.646734 43 H 6.488474 8.720478 8.631206 13.624320 9.850667 44 H 3.342558 5.069279 4.941284 9.816893 6.063078 45 H 2.572014 3.923576 3.506229 8.053261 4.429925 46 H 2.756917 4.791073 4.173850 8.553416 5.068253 47 H 2.695010 4.494717 4.395692 9.426654 5.581012 48 H 3.437686 5.711741 5.399024 10.228915 6.520757 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038031 9.086321 9.047944 7.954700 6.739815 27 C 8.738528 9.656443 9.421635 8.214845 7.122593 28 C 10.120444 11.042309 10.789784 9.564619 8.492877 29 C 10.854568 11.875516 11.751695 10.584801 9.432909 30 C 10.305519 11.423886 11.461379 10.390632 9.153054 31 C 8.942629 10.082172 10.175388 9.153636 7.886732 32 H 8.057320 8.513186 8.222620 7.434719 6.917428 33 H 9.090592 10.065516 10.130589 9.236246 8.169393 34 H 5.154206 6.040910 5.872240 4.756064 3.572904 35 H 6.798307 8.069822 8.394561 7.545695 6.169641 36 H 2.924810 4.245396 5.261252 5.280180 4.283846 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326000 9.129241 8.760775 7.498919 6.507935 42 H 11.933849 12.945187 12.795223 11.608945 10.477296 43 H 11.013720 12.184146 12.307316 11.285672 10.016066 44 H 7.009789 8.170602 8.489898 7.732992 6.498078 45 H 5.365327 6.456600 6.741958 6.029479 4.847019 46 H 6.425040 7.410686 7.279931 6.124900 4.893533 47 H 6.780331 7.933999 8.075684 7.110583 5.798340 48 H 7.825469 8.926278 8.915599 7.805036 6.523245 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532156 5.461988 6.242847 7.012795 7.067942 33 H 3.045933 3.541879 3.909892 3.885662 3.429400 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743142 4.022332 4.969866 5.021927 4.066187 36 H 7.287323 8.326284 9.605119 10.008581 9.167335 37 H 8.326593 9.165908 10.529922 11.147985 10.475211 38 H 10.060307 10.675447 12.061564 12.863397 12.365159 39 H 8.191143 8.269024 9.570613 10.685198 10.631334 40 H 5.930241 6.197203 7.547932 8.539872 8.353086 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991182 4.918370 4.970061 4.035703 45 H 3.457269 4.471155 5.688348 6.113937 5.417756 46 H 3.347300 3.693910 4.799851 5.516137 5.289572 47 H 4.007517 4.730843 5.656447 5.989887 5.435209 48 H 2.667807 3.178174 3.938527 4.280688 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374528 0.000000 33 H 2.971435 4.165303 0.000000 34 H 4.434302 4.969837 4.927927 0.000000 35 H 2.796881 7.125155 4.719162 3.514309 0.000000 36 H 7.806050 8.863902 8.517258 5.284338 5.202043 37 H 9.093712 8.522261 9.255409 5.683265 6.805669 38 H 11.009814 9.281887 10.905720 7.064984 8.938914 39 H 9.467049 7.470015 9.522431 5.036773 8.088374 40 H 7.143082 6.522939 7.582664 2.782123 5.628258 41 H 3.371854 5.124202 4.131630 3.185921 4.516424 42 H 3.388285 7.770944 4.647677 6.937098 6.028657 43 H 2.134573 7.861030 3.941254 6.556686 4.534348 44 H 2.800194 5.165191 2.693347 3.631603 2.579422 45 H 4.099315 4.605140 3.798209 2.526669 3.094752 46 H 4.288237 7.320806 6.178282 2.622838 3.062951 47 H 4.441882 8.546471 6.759170 3.892474 2.514694 48 H 3.111376 7.776516 5.647444 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304496 0.000000 38 H 4.709025 2.464097 0.000000 39 H 6.294606 4.960210 4.302440 0.000000 40 H 4.753927 4.298273 4.959765 2.479108 0.000000 41 H 8.256805 8.866043 10.171222 7.448386 5.535033 42 H 11.070795 12.231067 13.937419 11.670313 9.564925 43 H 9.656348 11.097731 13.092220 11.580609 9.260377 44 H 5.955218 7.009360 8.973232 8.261368 6.070372 45 H 4.829212 5.475294 7.278060 6.601146 4.538549 46 H 5.804304 6.860697 8.437865 6.353014 4.008973 47 H 5.388535 6.968606 8.867224 7.527343 5.132958 48 H 6.710725 8.105312 9.917962 8.070482 5.680432 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967395 4.507338 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522396 6.479088 6.126370 4.755357 4.377983 47 H 4.895798 6.910308 6.019847 4.914842 4.848757 48 H 3.518337 5.183179 4.621497 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869336577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000021 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3148 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3300 1953. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000101 -0.000002895 -0.000001160 2 9 -0.000001031 -0.000001309 -0.000000265 3 9 0.000001034 0.000002815 0.000000859 4 8 0.000000395 0.000000833 0.000000260 5 7 -0.000002008 0.000000691 0.000000947 6 7 -0.000001971 0.000001451 0.000001146 7 7 -0.000002807 0.000002146 0.000001676 8 7 0.000000581 -0.000000869 -0.000000657 9 7 0.000001299 0.000001229 0.000000166 10 6 -0.000002659 0.000002176 0.000001640 11 6 -0.000002467 0.000001165 0.000001010 12 6 -0.000001462 -0.000000260 0.000000292 13 6 -0.000000031 -0.000000021 -0.000000069 14 6 0.000000477 -0.000001136 -0.000000606 15 6 0.000001821 -0.000000863 -0.000000869 16 6 0.000000470 -0.000001503 -0.000000724 17 6 0.000000108 -0.000002543 -0.000001070 18 6 0.000000390 -0.000001470 -0.000000685 19 6 0.000001033 0.000000908 -0.000000094 20 6 0.000000680 -0.000000911 -0.000000545 21 6 0.000000211 -0.000001390 -0.000000539 22 6 0.000000437 -0.000000895 -0.000000463 23 6 0.000001016 0.000000183 -0.000000109 24 6 0.000001397 0.000000737 0.000000029 25 6 0.000001207 0.000000201 -0.000000292 26 6 -0.000000002 0.000000389 0.000000118 27 6 0.000000374 0.000001482 0.000000526 28 6 0.000000502 0.000001777 0.000000637 29 6 0.000000067 0.000001124 0.000000415 30 6 -0.000000500 0.000000086 0.000000162 31 6 -0.000000330 -0.000000375 0.000000058 32 1 -0.000002797 0.000002910 0.000001935 33 1 -0.000002578 0.000000787 0.000000996 34 1 0.000000515 0.000000558 0.000000069 35 1 0.000000113 -0.000001752 -0.000000727 36 1 0.000000044 -0.000003225 -0.000001343 37 1 -0.000000258 -0.000002225 -0.000000839 38 1 0.000000058 -0.000001240 -0.000000543 39 1 0.000001823 0.000001580 0.000000131 40 1 0.000001522 0.000000586 -0.000000180 41 1 0.000000837 0.000001990 0.000000566 42 1 0.000000093 0.000001446 0.000000548 43 1 -0.000000832 -0.000000480 0.000000010 44 1 -0.000001807 -0.000000897 0.000000154 45 1 -0.000001445 -0.000000543 0.000000148 46 1 0.000002216 -0.000000203 -0.000000693 47 1 0.000002257 -0.000001612 -0.000001274 48 1 0.000001905 -0.000000634 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003225 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000040 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= -3.68D-11 DEPred=-2.44D-12 R= 1.51D+01 Trust test= 1.51D+01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.66169682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 -0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23918 0.00000 0.00000 0.00001 0.00001 1.23919 D6 -0.88045 -0.00000 0.00000 0.00001 0.00001 -0.88044 D7 -2.97873 0.00000 0.00000 0.00001 0.00001 -2.97872 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 0.00000 0.00000 -0.00000 -0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 -0.00736 D11 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-0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000024 0.000004 NO Predicted change in Energy=-1.297226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962958 7.948332 6.665653 2 9 0 -2.010529 10.803485 2.889462 3 9 0 2.351590 9.527650 -0.056467 4 8 0 1.107009 8.410739 4.443509 5 7 0 1.133751 11.171702 5.057066 6 7 0 2.183341 10.902714 5.859226 7 7 0 2.699743 12.558025 4.411445 8 7 0 -0.483231 7.355958 6.490841 9 7 0 3.712832 4.223741 12.038453 10 6 0 3.095139 11.758165 5.437187 11 6 0 1.460163 12.154688 4.198904 12 6 0 -0.086820 10.393303 5.138227 13 6 0 -0.044894 9.172979 4.183263 14 6 0 -1.330326 8.308388 4.366555 15 6 0 -1.303925 7.079803 3.447396 16 6 0 -1.463449 7.861277 5.799187 17 6 0 -2.194611 7.256432 8.036318 18 6 0 -0.876039 7.013185 7.769890 19 6 0 2.938073 4.697182 11.319815 20 6 0 0.107405 6.424090 8.696803 21 6 0 -0.143046 6.371284 10.074293 22 6 0 0.779560 5.802816 10.938210 23 6 0 1.975697 5.284873 10.427235 24 6 0 2.242327 5.339644 9.054885 25 6 0 1.310069 5.907204 8.199054 26 6 0 0.061694 9.664239 2.744581 27 6 0 1.175941 9.352368 1.966554 28 6 0 1.266823 9.841260 0.672426 29 6 0 0.287972 10.639850 0.103562 30 6 0 -0.828559 10.956993 0.870739 31 6 0 -0.919291 10.467348 2.162869 32 1 0 4.076002 11.811338 5.887856 33 1 0 0.771395 12.538906 3.458872 34 1 0 0.972246 7.973970 5.304237 35 1 0 -2.195426 8.928848 4.119153 36 1 0 -2.751091 7.052159 8.938958 37 1 0 -1.057137 6.791668 10.479505 38 1 0 0.584305 5.765076 12.003823 39 1 0 3.171244 4.936909 8.667228 40 1 0 1.505677 5.947074 7.133791 41 1 0 1.965948 8.735302 2.374558 42 1 0 0.401515 11.001122 -0.911384 43 1 0 -1.627581 11.577890 0.483160 44 1 0 -0.935375 11.038205 4.904210 45 1 0 -0.170926 10.053456 6.171986 46 1 0 -0.416191 6.479059 3.655984 47 1 0 -2.191964 6.465897 3.611664 48 1 0 -1.283453 7.386411 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828938 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660084 4.226031 4.800651 0.000000 5 N 5.455337 3.836742 5.507655 2.828442 0.000000 6 N 5.988581 5.139833 6.075733 3.061484 1.348130 7 N 7.641787 5.251809 5.409864 4.442725 2.188846 8 N 2.555487 5.214213 7.457861 2.798749 4.385230 9 N 9.343754 12.639380 13.276729 9.055631 10.181630 10 C 7.261164 5.785340 5.975642 4.018123 2.082180 11 C 6.583486 3.947923 5.079779 3.768515 1.345083 12 C 4.072234 2.987615 5.803451 2.416283 1.449926 13 C 4.022080 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723428 3.830977 5.624215 2.928521 5.027618 16 C 1.734033 4.174013 7.184706 2.957537 4.272600 17 C 1.716917 6.253447 9.556126 5.014120 5.939973 18 C 2.539502 6.282676 8.831307 4.117092 5.356484 19 C 8.188612 11.525903 12.373244 8.026636 9.186784 20 C 3.984472 7.575616 9.554485 4.799635 6.069670 21 C 4.696575 8.646022 10.900375 6.117822 7.060226 22 C 6.071608 9.877937 11.714461 7.006400 7.971088 23 C 6.755281 10.156924 11.315938 6.806661 8.012636 24 C 6.293542 9.271072 10.028363 5.655560 7.157122 25 C 4.977578 7.949321 9.074471 4.518080 6.133361 26 C 5.240961 2.369173 3.620518 2.355908 2.961308 27 C 6.417425 3.620924 2.346378 2.650796 3.586505 28 C 7.575817 4.072120 1.344007 4.036458 4.583978 29 C 7.802171 3.615401 2.349706 4.947211 5.053258 30 C 6.869405 2.344325 3.607781 4.795260 4.628401 31 C 5.549512 1.353413 4.062899 3.679245 3.617661 32 H 8.066892 6.859445 6.597257 4.739740 3.123489 33 H 6.730692 3.327914 4.891042 4.257219 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211335 35 H 2.834640 2.249576 6.202396 3.358529 4.122316 36 H 2.452738 7.156624 10.634053 6.077807 6.865254 37 H 4.417634 8.637846 11.406653 6.613484 7.306677 38 H 6.770948 10.732675 12.756601 8.026899 8.819917 39 H 7.120632 9.728826 9.891895 5.845371 7.487142 40 H 4.918627 7.345935 8.076875 3.669632 5.634524 41 H 6.582320 4.511638 2.585811 2.263553 3.718124 42 H 8.834631 4.505935 2.589362 5.990215 6.015618 43 H 7.292472 2.556686 4.508712 5.761354 5.358224 44 H 4.094031 2.295704 6.139562 3.359636 2.079055 45 H 3.531388 3.836880 6.740415 2.705415 2.048341 46 H 4.207481 4.672273 5.544079 2.582967 5.136755 47 H 3.481221 4.401041 6.593436 3.918877 5.940890 48 H 4.619412 3.527800 4.881478 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482078 6.443346 0.000000 9 N 9.226640 11.342746 7.628482 0.000000 10 C 1.319579 1.359508 5.770125 10.036224 0.000000 11 C 2.201611 1.320761 5.661940 11.376861 2.088952 12 C 2.435769 3.602661 3.348458 10.005698 3.475211 13 C 3.281138 4.363901 2.969617 10.015961 4.256210 14 C 4.615674 5.856866 2.477354 10.048672 5.712438 15 C 5.708993 6.853441 3.164231 10.350421 6.722953 16 C 4.749002 6.427864 1.301753 8.885607 6.008120 17 C 6.099309 8.074731 2.308079 7.753205 7.416370 18 C 5.304609 7.403418 1.381216 6.859984 6.612608 19 C 8.300378 10.467818 6.487942 1.157947 9.191705 20 C 5.693806 7.918943 2.466475 5.385839 6.928492 21 C 6.611560 8.855792 3.731815 4.830907 7.810703 22 C 7.333188 9.587420 4.877088 3.508290 8.431450 23 C 7.243615 9.466399 5.082412 2.596086 8.249681 24 C 6.415876 8.595102 4.250707 3.508462 7.417037 25 C 5.585027 7.778856 2.869286 4.832008 6.711790 26 C 3.966891 4.255789 4.433911 11.371275 4.564696 27 C 4.309445 4.309953 5.216098 11.583686 4.638585 28 C 5.373042 4.838836 6.564554 12.912244 5.451624 29 C 6.065410 5.296593 7.223298 13.976329 6.130121 30 C 5.827477 5.248697 6.683730 13.808648 6.073692 31 C 4.845505 4.745991 5.348106 12.568467 5.338822 32 H 2.099663 2.152073 6.403172 9.774118 1.080750 33 H 3.229925 2.150881 6.134320 12.304603 3.150092 34 H 3.217500 4.979446 1.976962 8.180752 4.341023 35 H 5.108581 6.100740 3.321219 10.943530 6.142664 36 H 6.975682 8.973545 3.350934 7.706435 8.281745 37 H 6.982004 9.175313 4.069058 5.637124 8.205635 38 H 8.167516 10.404971 5.836396 3.487778 9.238079 39 H 6.667208 8.741590 4.893224 3.488135 7.547747 40 H 5.161600 7.248561 2.520733 5.647753 6.258884 41 H 4.109482 4.393241 4.984461 10.807250 4.448872 42 H 7.001839 6.003192 8.298369 14.986527 6.937801 43 H 6.624280 5.926029 7.431452 14.701304 6.846822 44 H 3.264476 3.970736 4.034944 10.905970 4.128856 45 H 2.522227 4.196797 2.734172 9.136990 3.756746 46 H 5.583956 6.872670 2.968141 9.612548 6.585672 47 H 6.624211 7.853818 3.464338 10.531128 7.700266 48 H 6.029487 6.830849 4.169252 11.308414 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754888 2.547283 1.559952 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518744 1.506673 2.483359 17 C 7.216373 4.762528 4.810455 3.914174 4.677898 18 C 6.681678 4.355882 4.268419 3.669688 4.344131 19 C 10.416620 8.933522 8.936511 8.922323 9.254535 20 C 7.409507 5.334402 5.286930 4.936466 5.475225 21 C 8.398705 6.367461 6.524061 6.143312 6.765014 22 C 9.285890 7.447349 7.593882 7.342762 7.879334 23 C 9.287208 7.636992 7.628063 7.536794 7.918071 24 C 8.404592 6.804749 6.607461 6.599828 6.859154 25 C 7.419892 5.607589 5.350495 5.236928 5.548532 26 C 3.205170 2.506618 1.523976 2.531176 3.006355 27 C 3.594046 3.568980 2.537009 3.623710 3.675212 28 C 4.222011 4.698987 3.806990 4.768802 4.683466 29 C 4.521128 5.054612 4.348157 5.121301 5.137052 30 C 4.213005 4.367994 3.843130 4.414477 4.679502 31 C 3.557297 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181540 6.619169 7.568810 33 H 1.081515 2.856638 3.538437 4.810240 5.840282 34 H 4.351808 2.646196 1.931005 2.508569 3.070561 35 H 4.876037 2.762129 2.165294 1.092967 2.159861 36 H 8.138708 5.719016 5.868391 4.950106 5.679111 37 H 8.633929 6.514795 6.807198 6.304223 7.042335 38 H 10.124773 8.307064 8.553997 8.274183 8.860382 39 H 8.659679 7.269186 6.956563 7.080027 7.201790 40 H 6.866594 5.127112 4.638572 4.612625 4.771420 41 H 3.908485 3.821085 2.739792 3.875014 3.818865 42 H 5.344764 6.099648 5.431096 6.173065 6.106081 43 H 4.865555 5.044486 4.688204 5.085152 5.396688 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002353 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861004 6.236260 5.758573 10.318908 6.777139 27 C 4.886595 7.252283 6.584914 10.595251 7.417064 28 C 6.136644 8.537551 7.934976 11.942424 8.798405 29 C 6.574807 8.974373 8.560386 12.966984 9.573350 30 C 5.854583 8.179595 7.946958 12.749742 9.092333 31 C 4.506719 6.814237 6.585726 11.490158 7.752053 32 H 6.804143 8.042615 7.147519 9.022875 7.256885 33 H 5.687866 7.593072 7.199479 11.312894 8.078848 34 H 2.488029 4.243597 3.227802 7.126639 3.828783 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734779 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673665 3.405601 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776381 4.027544 2.685849 4.597475 2.150748 41 H 4.924710 7.180031 6.336574 9.862508 6.983313 42 H 7.639926 10.041113 9.638479 13.991998 10.646735 43 H 6.488474 8.720477 8.631210 13.624333 9.850674 44 H 3.342561 5.069278 4.941297 9.816932 6.063102 45 H 2.572012 3.923567 3.506241 8.053302 4.429951 46 H 2.756918 4.791077 4.173843 8.553389 5.068238 47 H 2.695010 4.494722 4.395683 9.426623 5.580994 48 H 3.437686 5.711743 5.399019 10.228895 6.520747 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086335 9.047952 7.954698 6.739810 27 C 8.738537 9.656452 9.421637 8.214838 7.122584 28 C 10.120453 11.042318 10.789785 9.564610 8.492868 29 C 10.854581 11.875529 11.751699 10.584795 9.432901 30 C 10.305536 11.423903 11.461388 10.390630 9.153049 31 C 8.942647 10.082191 10.175399 9.153636 7.886729 32 H 8.057346 8.513222 8.222651 7.434734 6.917429 33 H 9.090631 10.065560 10.130619 9.236254 8.169393 34 H 5.154213 6.040918 5.872245 4.756063 3.572900 35 H 6.798315 8.069830 8.394564 7.545693 6.169637 36 H 2.924804 4.245394 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129246 8.760774 7.498910 6.507924 42 H 11.933862 12.945199 12.795226 11.608938 10.477287 43 H 11.013739 12.184166 12.307328 11.285672 10.016062 44 H 7.009829 8.170646 8.489934 7.733013 6.498091 45 H 5.365368 6.456644 6.741996 6.029504 4.847036 46 H 6.425023 7.410664 7.279907 6.124877 4.893514 47 H 6.780310 7.933972 8.075656 7.110558 5.798321 48 H 7.825459 8.926264 8.915581 7.805017 6.523229 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532168 5.462004 6.242868 7.012818 7.067962 33 H 3.045915 3.541849 3.909862 3.885642 3.429392 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066189 36 H 7.287320 8.326281 9.605117 10.008579 9.167333 37 H 8.326614 9.165924 10.529938 11.148006 10.475236 38 H 10.060327 10.675461 12.061578 12.863416 12.365183 39 H 8.191135 8.269011 9.570597 10.685185 10.631325 40 H 5.930225 6.197184 7.547912 8.539853 8.353070 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347298 3.693909 4.799849 5.516134 5.289568 47 H 4.007518 4.730844 5.656448 5.989887 5.435208 48 H 2.667807 3.178177 3.938528 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374542 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969840 4.927917 0.000000 35 H 2.796882 7.125157 4.719165 3.514308 0.000000 36 H 7.806048 8.863871 8.517256 5.284332 5.202042 37 H 9.093737 8.522291 9.255462 5.683276 6.805683 38 H 11.009838 9.281934 10.905777 7.064996 8.938925 39 H 9.467043 7.470025 9.522427 5.036768 8.088368 40 H 7.143067 6.522923 7.582642 2.782108 5.628248 41 H 3.371854 5.124215 4.131597 3.185920 4.516426 42 H 3.388285 7.770969 4.647658 6.937098 6.028658 43 H 2.134574 7.861049 3.941256 6.556686 4.534349 44 H 2.800194 5.165190 2.693357 3.631608 2.579424 45 H 4.099314 4.605136 3.798213 2.526677 3.094748 46 H 4.288234 7.320809 6.178265 2.622833 3.062951 47 H 4.441881 8.546472 6.759163 3.892468 2.514694 48 H 3.111373 7.776525 5.647431 3.724586 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304479 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753937 4.298274 4.959765 2.479107 0.000000 41 H 8.256801 8.866054 10.171230 7.448370 5.535013 42 H 11.070793 12.231088 13.937437 11.670299 9.564905 43 H 9.656347 11.097759 13.092247 11.580601 9.260362 44 H 5.955214 7.009409 8.973284 8.261382 6.070369 45 H 4.829199 5.475340 7.278111 6.601165 4.538551 46 H 5.804310 6.860683 8.437842 6.352989 4.008956 47 H 5.388542 6.968587 8.867196 7.527319 5.132944 48 H 6.710729 8.105306 9.917949 8.070461 5.680416 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479085 6.126366 4.755358 4.377983 47 H 4.895800 6.910308 6.019845 4.914844 4.848755 48 H 3.518341 5.183178 4.621493 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865496785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000049 0.000006 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000013 -0.000002908 -0.000001266 2 9 -0.000000944 -0.000001312 -0.000000259 3 9 0.000000923 0.000002827 0.000000930 4 8 0.000000495 0.000000849 0.000000174 5 7 -0.000002029 0.000000729 0.000000680 6 7 -0.000002068 0.000001311 0.000001095 7 7 -0.000002985 0.000002040 0.000001680 8 7 0.000000646 -0.000000905 -0.000000243 9 7 0.000001317 0.000001307 0.000000190 10 6 -0.000002460 0.000002327 0.000001530 11 6 -0.000002535 0.000001205 0.000001366 12 6 -0.000001246 -0.000000300 0.000000212 13 6 -0.000000226 -0.000000046 0.000000239 14 6 0.000000669 -0.000000998 -0.000000589 15 6 0.000001767 -0.000000900 -0.000000812 16 6 0.000000310 -0.000001562 -0.000000712 17 6 0.000000311 -0.000002659 -0.000001163 18 6 0.000000544 -0.000001469 -0.000000814 19 6 0.000001097 0.000000775 -0.000000027 20 6 0.000000529 -0.000000846 -0.000000510 21 6 0.000000226 -0.000001402 -0.000000776 22 6 0.000000407 -0.000000791 -0.000000477 23 6 0.000001039 0.000000215 -0.000000152 24 6 0.000001290 0.000000752 -0.000000122 25 6 0.000001201 0.000000158 -0.000000176 26 6 -0.000000056 0.000000334 0.000000250 27 6 0.000000716 0.000001331 0.000000303 28 6 0.000000484 0.000001841 0.000000480 29 6 0.000000056 0.000001136 0.000000516 30 6 -0.000000328 0.000000036 0.000000100 31 6 -0.000000772 -0.000000086 -0.000000118 32 1 -0.000002736 0.000002877 0.000001944 33 1 -0.000002535 0.000000801 0.000001040 34 1 0.000000434 0.000000531 0.000000105 35 1 0.000000096 -0.000001676 -0.000000761 36 1 0.000000043 -0.000003232 -0.000001312 37 1 -0.000000249 -0.000002174 -0.000000816 38 1 0.000000080 -0.000001200 -0.000000495 39 1 0.000001808 0.000001560 0.000000155 40 1 0.000001505 0.000000544 -0.000000184 41 1 0.000000838 0.000001957 0.000000613 42 1 0.000000106 0.000001435 0.000000605 43 1 -0.000000798 -0.000000496 0.000000067 44 1 -0.000001889 -0.000000882 0.000000088 45 1 -0.000001480 -0.000000591 0.000000209 46 1 0.000002249 -0.000000204 -0.000000684 47 1 0.000002242 -0.000001624 -0.000001272 48 1 0.000001920 -0.000000616 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000063 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= 1.23D-11 DEPred=-1.30D-11 R=-9.46D-01 Trust test=-9.46D-01 RLast= 8.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-8.47456542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -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 0.000186 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.184163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962977 7.948270 6.665625 2 9 0 -2.010518 10.803503 2.889484 3 9 0 2.351581 9.527663 -0.056472 4 8 0 1.107005 8.410713 4.443495 5 7 0 1.133762 11.171677 5.057076 6 7 0 2.183368 10.902666 5.859208 7 7 0 2.699740 12.558019 4.411466 8 7 0 -0.483234 7.355951 6.490832 9 7 0 3.712849 4.223824 12.038479 10 6 0 3.095158 11.758128 5.437176 11 6 0 1.460157 12.154689 4.198938 12 6 0 -0.086809 10.393278 5.138238 13 6 0 -0.044893 9.172964 4.183261 14 6 0 -1.330330 8.308381 4.366546 15 6 0 -1.303940 7.079805 3.447374 16 6 0 -1.463457 7.861255 5.799173 17 6 0 -2.194628 7.256377 8.036293 18 6 0 -0.876047 7.013162 7.769875 19 6 0 2.938084 4.697245 11.319833 20 6 0 0.107401 6.424087 8.696797 21 6 0 -0.143038 6.371325 10.074290 22 6 0 0.779574 5.802878 10.938216 23 6 0 1.975703 5.284912 10.427244 24 6 0 2.242319 5.339639 9.054890 25 6 0 1.310056 5.907178 8.199051 26 6 0 0.061695 9.664240 2.744584 27 6 0 1.175937 9.352368 1.966550 28 6 0 1.266820 9.841274 0.672428 29 6 0 0.287974 10.639880 0.103575 30 6 0 -0.828552 10.957024 0.870760 31 6 0 -0.919285 10.467364 2.162884 32 1 0 4.076030 11.811288 5.887826 33 1 0 0.771374 12.538929 3.458931 34 1 0 0.972244 7.973945 5.304224 35 1 0 -2.195426 8.928850 4.119151 36 1 0 -2.751111 7.052084 8.938926 37 1 0 -1.057120 6.791730 10.479498 38 1 0 0.584331 5.765175 12.003832 39 1 0 3.171230 4.936886 8.667236 40 1 0 1.505654 5.947015 7.133785 41 1 0 1.965940 8.735291 2.374546 42 1 0 0.401518 11.001163 -0.911366 43 1 0 -1.627570 11.577933 0.483190 44 1 0 -0.935363 11.038184 4.904233 45 1 0 -0.170909 10.053420 6.171995 46 1 0 -0.416210 6.479052 3.655955 47 1 0 -2.191983 6.465904 3.611635 48 1 0 -1.283466 7.386423 2.399198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828952 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660093 4.226032 4.800651 0.000000 5 N 5.455369 3.836731 5.507654 2.828449 0.000000 6 N 5.988625 5.139822 6.075706 3.061475 1.348130 7 N 7.641818 5.251789 5.409875 4.442745 2.188846 8 N 2.555488 5.214204 7.457863 2.798746 4.385214 9 N 9.343752 12.639352 13.276732 9.055620 10.181568 10 C 7.261206 5.785324 5.975622 4.018127 2.082180 11 C 6.583511 3.947906 5.079806 3.768539 1.345083 12 C 4.072262 2.987614 5.803452 2.416283 1.449926 13 C 4.022092 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978255 5.882705 2.440696 3.840189 15 C 3.723409 3.830982 5.624214 2.928520 5.027619 16 C 1.734033 4.174014 7.184707 2.957540 4.272605 17 C 1.716917 6.253450 9.556129 5.014127 5.939990 18 C 2.539502 6.282669 8.831309 4.117092 5.356478 19 C 8.188610 11.525877 12.373247 8.026626 9.186728 20 C 3.984471 7.575602 9.554488 4.799632 6.069645 21 C 4.696574 8.645990 10.900365 6.117808 7.060172 22 C 6.071608 9.877902 11.714452 7.006384 7.971025 23 C 6.755280 10.156901 11.315941 6.806653 8.012588 24 C 6.293540 9.271066 10.028380 5.655564 7.157100 25 C 4.977576 7.949322 9.074489 4.518088 6.133354 26 C 5.240969 2.369173 3.620518 2.355908 2.961303 27 C 6.417430 3.620925 2.346378 2.650796 3.586504 28 C 7.575821 4.072120 1.344007 4.036458 4.583974 29 C 7.802176 3.615401 2.349706 4.947211 5.053250 30 C 6.869413 2.344325 3.607781 4.795260 4.628391 31 C 5.549522 1.353413 4.062899 3.679246 3.617652 32 H 8.066939 6.859428 6.597223 4.739738 3.123490 33 H 6.730707 3.327897 4.891098 4.257251 2.134192 34 H 4.164137 4.768044 5.749233 0.974567 3.211333 35 H 2.834643 2.249577 6.202393 3.358529 4.122314 36 H 2.452740 7.156631 10.634056 6.077814 6.865277 37 H 4.417635 8.637801 11.406631 6.613462 7.306610 38 H 6.770949 10.732630 12.756584 8.026878 8.819839 39 H 7.120630 9.728830 9.891923 5.845382 7.487132 40 H 4.918623 7.345953 8.076907 3.669658 5.634546 41 H 6.582324 4.511638 2.585812 2.263552 3.718127 42 H 8.834635 4.505935 2.589361 5.990215 6.015610 43 H 7.292481 2.556686 4.508712 5.761354 5.358212 44 H 4.094055 2.295702 6.139567 3.359636 2.079053 45 H 3.531426 3.836882 6.740414 2.705414 2.048343 46 H 4.207462 4.672277 5.544079 2.582966 5.136758 47 H 3.481191 4.401045 6.593433 3.918877 5.940891 48 H 4.619397 3.527807 4.881475 3.307971 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482065 6.443338 0.000000 9 N 9.226572 11.342686 7.628481 0.000000 10 C 1.319579 1.359508 5.770117 10.036159 0.000000 11 C 2.201611 1.320761 5.661929 11.376803 2.088952 12 C 2.435770 3.602660 3.348436 10.005643 3.475211 13 C 3.281130 4.363907 2.969608 10.015941 4.256207 14 C 4.615672 5.856869 2.477355 10.048672 5.712439 15 C 5.708986 6.853449 3.164246 10.350454 6.722952 16 C 4.749012 6.427872 1.301754 8.885606 6.008131 17 C 6.099341 8.074752 2.308079 7.753203 7.416401 18 C 5.304612 7.403418 1.381215 6.859983 6.612614 19 C 8.300317 10.467765 6.487942 1.157946 9.191648 20 C 5.693787 7.918927 2.466475 5.385839 6.928478 21 C 6.611515 8.855741 3.731808 4.830907 7.810659 22 C 7.333130 9.587358 4.877083 3.508290 8.431392 23 C 7.243565 9.466356 5.082412 2.596086 8.249636 24 C 6.415850 8.595093 4.250711 3.508462 7.417021 25 C 5.585018 7.778862 2.869293 4.832008 6.711792 26 C 3.966873 4.255789 4.433907 11.371260 4.564682 27 C 4.309422 4.309963 5.216096 11.583679 4.638570 28 C 5.373016 4.838839 6.564553 12.912239 5.451603 29 C 6.065384 5.296583 7.223296 13.976318 6.130094 30 C 5.827455 5.248679 6.683726 13.808630 6.073667 31 C 4.845488 4.745978 5.348100 12.568446 5.338803 32 H 2.099663 2.152073 6.403167 9.774050 1.080750 33 H 3.229925 2.150880 6.134308 12.304548 3.150092 34 H 3.217489 4.979457 1.976961 8.180740 4.341024 35 H 5.108579 6.100735 3.321217 10.943525 6.142661 36 H 6.975724 8.973572 3.350934 7.706430 8.281785 37 H 6.981950 9.175244 4.069047 5.637125 8.205579 38 H 8.167444 10.404889 5.836388 3.487778 9.238004 39 H 6.667190 8.741598 4.893231 3.488135 7.547743 40 H 5.161619 7.248602 2.520747 5.647754 6.258917 41 H 4.109460 4.393263 4.984461 10.807249 4.448864 42 H 7.001811 6.003179 8.298367 14.986518 6.937772 43 H 6.624258 5.926005 7.431447 14.701282 6.846795 44 H 3.264480 3.970730 4.034917 10.905909 4.128856 45 H 2.522236 4.196797 2.734144 9.136925 3.756752 46 H 5.583949 6.872684 2.968160 9.612590 6.585674 47 H 6.624208 7.853824 3.464359 10.531176 7.700266 48 H 6.029475 6.830853 4.169265 11.308445 6.893001 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340076 1.550130 0.000000 14 C 4.754892 2.547283 1.559951 0.000000 15 C 5.827481 3.914017 2.551087 1.534592 0.000000 16 C 5.435242 2.956880 2.518745 1.506673 2.483358 17 C 7.216384 4.762538 4.810460 3.914174 4.677893 18 C 6.681672 4.355869 4.268415 3.669688 4.344140 19 C 10.416568 8.933470 8.936492 8.922324 9.254565 20 C 7.409485 5.334372 5.286920 4.936466 5.475243 21 C 8.398649 6.367408 6.524036 6.143305 6.765032 22 C 9.285825 7.447290 7.593856 7.342757 7.879358 23 C 9.287164 7.636946 7.628046 7.536795 7.918099 24 C 8.404579 6.804724 6.607458 6.599835 6.859181 25 C 7.419894 5.607575 5.350497 5.236937 5.548555 26 C 3.205180 2.506618 1.523977 2.531176 3.006356 27 C 3.594070 3.568981 2.537009 3.623709 3.675210 28 C 4.222031 4.698987 3.806990 4.768801 4.683465 29 C 4.521134 5.054612 4.348158 5.121300 5.137053 30 C 4.212999 4.367993 3.843131 4.414478 4.679504 31 C 3.557292 3.090508 2.553812 3.112281 3.643272 32 H 3.132580 4.461150 5.181535 6.619168 7.568806 33 H 1.081515 2.856637 3.538455 4.810246 5.840300 34 H 4.351820 2.646189 1.931004 2.508572 3.070569 35 H 4.876032 2.762128 2.165293 1.092967 2.159861 36 H 8.138724 5.719030 5.868398 4.950106 5.679103 37 H 8.633854 6.514730 6.807164 6.304209 7.042349 38 H 10.124689 8.306994 8.553964 8.274174 8.860406 39 H 8.659684 7.269171 6.956568 7.080039 7.201820 40 H 6.866630 5.127123 4.638592 4.612642 4.771442 41 H 3.908518 3.821086 2.739791 3.875012 3.818862 42 H 5.344768 6.099647 5.431097 6.173065 6.106083 43 H 4.865541 5.044485 4.688205 5.085153 5.396691 44 H 2.735424 1.091195 2.189014 2.810148 4.234035 45 H 3.311897 1.091434 2.178565 2.765694 4.189237 46 H 6.002369 4.198432 2.770034 2.164948 1.092005 47 H 6.785671 4.710259 3.502132 2.169575 1.092006 48 H 5.788168 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702041 0.000000 20 C 3.595729 2.535411 1.474233 4.227893 0.000000 21 C 4.715934 3.024198 2.501917 3.721187 1.401068 22 C 5.973095 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195669 4.263911 1.438140 2.789753 24 C 5.539948 4.939426 3.765123 2.454939 2.421185 25 C 4.155744 3.758941 2.487256 3.722055 1.400473 26 C 3.861005 6.236263 5.758570 10.318893 6.777132 27 C 4.886596 7.252286 6.584915 10.595246 7.417062 28 C 6.136644 8.537553 7.934976 11.942420 8.798404 29 C 6.574808 8.974375 8.560384 12.966975 9.573347 30 C 5.854583 8.179597 7.946955 12.749726 9.092325 31 C 4.506720 6.814240 6.585722 11.490139 7.752044 32 H 6.804156 8.042653 7.147530 9.022817 7.256877 33 H 5.687868 7.593074 7.199468 11.312844 8.078824 34 H 2.488034 4.243605 3.227804 7.126629 3.828781 35 H 2.120851 4.259245 4.328788 9.803532 5.703655 36 H 3.488675 1.079887 2.209990 6.601585 2.936681 37 H 4.818136 2.734789 2.724679 4.588539 2.160855 38 H 6.861836 5.068300 4.649362 2.673665 3.405600 39 H 6.185309 5.879673 4.636446 2.673585 3.405832 40 H 3.776390 4.027535 2.685848 4.597476 2.150748 41 H 4.924711 7.180034 6.336576 9.862507 6.983315 42 H 7.639927 10.041115 9.638478 13.991990 10.646732 43 H 6.488475 8.720479 8.631205 13.624313 9.850664 44 H 3.342556 5.069280 4.941277 9.816874 6.063067 45 H 2.572016 3.923581 3.506224 8.053241 4.429914 46 H 2.756917 4.791071 4.173854 8.553429 5.068261 47 H 2.695009 4.494713 4.395695 9.426668 5.581020 48 H 3.437687 5.711739 5.399026 10.228925 6.520763 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038023 9.086312 9.047940 7.954701 6.739817 27 C 8.738522 9.656436 9.421632 8.214848 7.122597 28 C 10.120438 11.042303 10.789782 9.564622 8.492882 29 C 10.854561 11.875508 11.751691 10.584803 9.432913 30 C 10.305510 11.423877 11.461374 10.390633 9.153056 31 C 8.942620 10.082162 10.175382 9.153636 7.886734 32 H 8.057308 8.513169 8.222608 7.434718 6.917433 33 H 9.090571 10.065493 10.130576 9.236245 8.169397 34 H 5.154200 6.040904 5.872236 4.756065 3.572907 35 H 6.798303 8.069818 8.394560 7.545696 6.169642 36 H 2.924813 4.245398 5.261250 5.280176 4.283842 37 H 1.084657 2.135813 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325995 9.129236 8.760774 7.498922 6.507939 42 H 11.933842 12.945179 12.795220 11.608947 10.477300 43 H 11.013710 12.184136 12.307311 11.285672 10.016068 44 H 7.009768 8.170580 8.489882 7.732983 6.498073 45 H 5.365306 6.456577 6.741940 6.029468 4.847013 46 H 6.425049 7.410697 7.279943 6.124911 4.893542 47 H 6.780342 7.934011 8.075696 7.110593 5.798348 48 H 7.825474 8.926285 8.915607 7.805045 6.523252 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532149 5.461980 6.242835 7.012783 7.067931 33 H 3.045944 3.541898 3.909911 3.885675 3.429405 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743142 4.022331 4.969866 5.021927 4.066187 36 H 7.287325 8.326285 9.605120 10.008583 9.167338 37 H 8.326581 9.165898 10.529911 11.147973 10.475197 38 H 10.060295 10.675438 12.061555 12.863386 12.365146 39 H 8.191147 8.269030 9.570619 10.685204 10.631338 40 H 5.930250 6.197213 7.547942 8.539881 8.353094 41 H 2.150819 1.082289 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991183 4.918372 4.970062 4.035704 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347299 3.693909 4.799850 5.516137 5.289572 47 H 4.007518 4.730842 5.656446 5.989887 5.435210 48 H 2.667808 3.178174 3.938526 4.280688 3.910532 31 32 33 34 35 31 C 0.000000 32 H 6.374519 0.000000 33 H 2.971439 4.165303 0.000000 34 H 4.434302 4.969837 4.927935 0.000000 35 H 2.796881 7.125154 4.719160 3.514310 0.000000 36 H 7.806053 8.863920 8.517260 5.284340 5.202044 37 H 9.093698 8.522244 9.255380 5.683257 6.805662 38 H 11.009801 9.281863 10.905690 7.064977 8.938908 39 H 9.467053 7.470019 9.522437 5.036776 8.088377 40 H 7.143090 6.522955 7.582681 2.782133 5.628263 41 H 3.371854 5.124196 4.131652 3.185921 4.516423 42 H 3.388285 7.770930 4.647689 6.937098 6.028656 43 H 2.134573 7.861017 3.941253 6.556686 4.534348 44 H 2.800195 5.165192 2.693342 3.631600 2.579419 45 H 4.099315 4.605143 3.798206 2.526666 3.094753 46 H 4.288237 7.320806 6.178292 2.622842 3.062951 47 H 4.441883 8.546471 6.759175 3.892477 2.514694 48 H 3.111377 7.776513 5.647453 3.724592 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304506 0.000000 38 H 4.709029 2.464097 0.000000 39 H 6.294600 4.960210 4.302439 0.000000 40 H 4.753920 4.298273 4.959765 2.479108 0.000000 41 H 8.256805 8.866035 10.171214 7.448393 5.535043 42 H 11.070796 12.231056 13.937408 11.670320 9.564934 43 H 9.656351 11.097717 13.092206 11.580613 9.260385 44 H 5.955222 7.009334 8.973205 8.261364 6.070376 45 H 4.829220 5.475269 7.278033 6.601139 4.538553 46 H 5.804300 6.860704 8.437876 6.353026 4.008980 47 H 5.388530 6.968616 8.867238 7.527353 5.132963 48 H 6.710723 8.105315 9.917969 8.070492 5.680440 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485554 5.967396 4.507339 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522394 6.479088 6.126371 4.755355 4.377983 47 H 4.895797 6.910308 6.019848 4.914839 4.848758 48 H 3.518336 5.183179 4.621499 4.442041 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722457 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870393334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000077 -0.000010 0.000003 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2755 388. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 -0.000002877 -0.000001121 2 9 -0.000001010 -0.000001337 -0.000000272 3 9 0.000001066 0.000002805 0.000000840 4 8 0.000000335 0.000000832 0.000000266 5 7 -0.000001940 0.000000735 0.000001037 6 7 -0.000001993 0.000001451 0.000001170 7 7 -0.000002784 0.000002222 0.000001629 8 7 0.000000533 -0.000000887 -0.000000756 9 7 0.000001306 0.000001193 0.000000176 10 6 -0.000002734 0.000002074 0.000001661 11 6 -0.000002377 0.000001174 0.000000894 12 6 -0.000001586 -0.000000195 0.000000365 13 6 0.000000096 -0.000000005 -0.000000200 14 6 0.000000311 -0.000001258 -0.000000639 15 6 0.000001892 -0.000000839 -0.000000902 16 6 0.000000615 -0.000001428 -0.000000754 17 6 0.000000061 -0.000002521 -0.000001017 18 6 0.000000389 -0.000001459 -0.000000696 19 6 0.000001099 0.000000907 -0.000000034 20 6 0.000000703 -0.000000928 -0.000000596 21 6 0.000000188 -0.000001345 -0.000000465 22 6 0.000000407 -0.000000923 -0.000000394 23 6 0.000000960 0.000000208 -0.000000145 24 6 0.000001491 0.000000719 0.000000030 25 6 0.000001157 0.000000214 -0.000000348 26 6 -0.000000031 0.000000414 0.000000101 27 6 0.000000267 0.000001551 0.000000569 28 6 0.000000536 0.000001762 0.000000675 29 6 0.000000037 0.000001103 0.000000421 30 6 -0.000000536 0.000000105 0.000000172 31 6 -0.000000215 -0.000000448 0.000000138 32 1 -0.000002817 0.000002923 0.000001935 33 1 -0.000002610 0.000000762 0.000000996 34 1 0.000000551 0.000000546 0.000000093 35 1 0.000000124 -0.000001785 -0.000000717 36 1 0.000000024 -0.000003222 -0.000001351 37 1 -0.000000258 -0.000002256 -0.000000849 38 1 0.000000050 -0.000001255 -0.000000554 39 1 0.000001828 0.000001584 0.000000120 40 1 0.000001528 0.000000600 -0.000000166 41 1 0.000000839 0.000001992 0.000000553 42 1 0.000000088 0.000001454 0.000000522 43 1 -0.000000835 -0.000000473 -0.000000015 44 1 -0.000001758 -0.000000914 0.000000186 45 1 -0.000001427 -0.000000531 0.000000119 46 1 0.000002195 -0.000000215 -0.000000696 47 1 0.000002254 -0.000001604 -0.000001273 48 1 0.000001892 -0.000000624 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003222 RMS 0.000001229 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 0.000000068 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 3.27D-11 DEPred=-3.18D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-9.88012623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47561 0.52439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 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0.00000 3.14089 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 0.00000 0.00000 -0.00000 0.00000 -3.13383 D99 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D100 0.00420 -0.00000 -0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 0.00000 -0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 -0.00000 0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D109 3.14025 0.00000 -0.00000 0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 -0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 -0.00000 0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.754599D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962967 7.948302 6.665640 2 9 0 -2.010524 10.803494 2.889473 3 9 0 2.351586 9.527657 -0.056470 4 8 0 1.107007 8.410726 4.443502 5 7 0 1.133756 11.171690 5.057071 6 7 0 2.183354 10.902691 5.859217 7 7 0 2.699741 12.558022 4.411454 8 7 0 -0.483232 7.355954 6.490837 9 7 0 3.712840 4.223781 12.038466 10 6 0 3.095148 11.758147 5.437181 11 6 0 1.460160 12.154689 4.198920 12 6 0 -0.086815 10.393291 5.138232 13 6 0 -0.044893 9.172972 4.183262 14 6 0 -1.330328 8.308384 4.366551 15 6 0 -1.303932 7.079804 3.447385 16 6 0 -1.463453 7.861266 5.799180 17 6 0 -2.194619 7.256406 8.036306 18 6 0 -0.876043 7.013174 7.769882 19 6 0 2.938078 4.697213 11.319824 20 6 0 0.107403 6.424089 8.696800 21 6 0 -0.143042 6.371303 10.074292 22 6 0 0.779566 5.802846 10.938213 23 6 0 1.975700 5.284892 10.427239 24 6 0 2.242323 5.339641 9.054888 25 6 0 1.310063 5.907191 8.199053 26 6 0 0.061694 9.664240 2.744582 27 6 0 1.175939 9.352368 1.966552 28 6 0 1.266822 9.841267 0.672427 29 6 0 0.287973 10.639865 0.103568 30 6 0 -0.828556 10.957008 0.870749 31 6 0 -0.919288 10.467356 2.162876 32 1 0 4.076016 11.811314 5.887840 33 1 0 0.771384 12.538917 3.458900 34 1 0 0.972245 7.973958 5.304231 35 1 0 -2.195426 8.928848 4.119152 36 1 0 -2.751101 7.052123 8.938942 37 1 0 -1.057129 6.791698 10.479502 38 1 0 0.584317 5.765124 12.003828 39 1 0 3.171237 4.936898 8.667232 40 1 0 1.505666 5.947045 7.133788 41 1 0 1.965944 8.735297 2.374552 42 1 0 0.401516 11.001142 -0.911375 43 1 0 -1.627576 11.577911 0.483175 44 1 0 -0.935369 11.038194 4.904221 45 1 0 -0.170917 10.053438 6.171991 46 1 0 -0.416199 6.479055 3.655970 47 1 0 -2.191973 6.465900 3.611650 48 1 0 -1.283459 7.386417 2.399208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828944 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660088 4.226031 4.800651 0.000000 5 N 5.455352 3.836737 5.507654 2.828445 0.000000 6 N 5.988602 5.139828 6.075719 3.061479 1.348130 7 N 7.641802 5.251799 5.409868 4.442734 2.188846 8 N 2.555487 5.214209 7.457862 2.798747 4.385223 9 N 9.343753 12.639367 13.276731 9.055626 10.181601 10 C 7.261184 5.785332 5.975631 4.018125 2.082180 11 C 6.583498 3.947914 5.079791 3.768526 1.345083 12 C 4.072247 2.987615 5.803451 2.416283 1.449926 13 C 4.022085 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840189 15 C 3.723419 3.830980 5.624215 2.928520 5.027618 16 C 1.734033 4.174013 7.184707 2.957539 4.272602 17 C 1.716917 6.253448 9.556128 5.014123 5.939981 18 C 2.539502 6.282672 8.831308 4.117092 5.356481 19 C 8.188611 11.525891 12.373246 8.026631 9.186757 20 C 3.984471 7.575609 9.554487 4.799634 6.069658 21 C 4.696575 8.646006 10.900370 6.117815 7.060200 22 C 6.071608 9.877920 11.714457 7.006392 7.971058 23 C 6.755281 10.156913 11.315940 6.806657 8.012613 24 C 6.293541 9.271070 10.028372 5.655562 7.157112 25 C 4.977577 7.949322 9.074480 4.518084 6.133358 26 C 5.240965 2.369173 3.620518 2.355908 2.961305 27 C 6.417427 3.620924 2.346378 2.650796 3.586505 28 C 7.575819 4.072120 1.344007 4.036458 4.583976 29 C 7.802173 3.615401 2.349706 4.947211 5.053254 30 C 6.869409 2.344325 3.607781 4.795260 4.628396 31 C 5.549516 1.353413 4.062899 3.679246 3.617657 32 H 8.066914 6.859437 6.597239 4.739738 3.123490 33 H 6.730699 3.327906 4.891068 4.257234 2.134192 34 H 4.164131 4.768044 5.749232 0.974567 3.211334 35 H 2.834641 2.249577 6.202395 3.358529 4.122315 36 H 2.452739 7.156627 10.634054 6.077811 6.865265 37 H 4.417634 8.637824 11.406643 6.613473 7.306645 38 H 6.770949 10.732653 12.756593 8.026889 8.819879 39 H 7.120631 9.728828 9.891909 5.845376 7.487137 40 H 4.918625 7.345944 8.076891 3.669645 5.634535 41 H 6.582322 4.511638 2.585811 2.263553 3.718125 42 H 8.834632 4.505935 2.589361 5.990215 6.015614 43 H 7.292476 2.556686 4.508712 5.761354 5.358218 44 H 4.094042 2.295703 6.139565 3.359636 2.079054 45 H 3.531406 3.836881 6.740414 2.705414 2.048342 46 H 4.207472 4.672275 5.544079 2.582967 5.136756 47 H 3.481207 4.401043 6.593434 3.918877 5.940890 48 H 4.619405 3.527803 4.881476 3.307971 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482072 6.443342 0.000000 9 N 9.226607 11.342718 7.628481 0.000000 10 C 1.319579 1.359508 5.770121 10.036193 0.000000 11 C 2.201611 1.320761 5.661935 11.376833 2.088952 12 C 2.435770 3.602660 3.348448 10.005671 3.475211 13 C 3.281134 4.363904 2.969612 10.015952 4.256208 14 C 4.615673 5.856867 2.477354 10.048672 5.712438 15 C 5.708989 6.853444 3.164238 10.350437 6.722952 16 C 4.749007 6.427868 1.301753 8.885606 6.008125 17 C 6.099324 8.074741 2.308079 7.753204 7.416385 18 C 5.304610 7.403418 1.381215 6.859983 6.612611 19 C 8.300349 10.467793 6.487942 1.157947 9.191678 20 C 5.693797 7.918935 2.466475 5.385839 6.928486 21 C 6.611539 8.855768 3.731812 4.830907 7.810682 22 C 7.333160 9.587390 4.877085 3.508290 8.431422 23 C 7.243591 9.466379 5.082412 2.596086 8.249659 24 C 6.415864 8.595099 4.250709 3.508462 7.417029 25 C 5.585023 7.778859 2.869290 4.832008 6.711792 26 C 3.966882 4.255788 4.433909 11.371268 4.564688 27 C 4.309434 4.309957 5.216097 11.583683 4.638577 28 C 5.373029 4.838836 6.564554 12.912242 5.451613 29 C 6.065397 5.296587 7.223297 13.976324 6.130107 30 C 5.827466 5.248687 6.683728 13.808640 6.073679 31 C 4.845497 4.745984 5.348103 12.568457 5.338812 32 H 2.099663 2.152073 6.403169 9.774085 1.080750 33 H 3.229925 2.150880 6.134314 12.304577 3.150092 34 H 3.217495 4.979451 1.976962 8.180746 4.341023 35 H 5.108580 6.100738 3.321218 10.943528 6.142663 36 H 6.975702 8.973558 3.350934 7.706432 8.281764 37 H 6.981978 9.175280 4.069053 5.637125 8.205609 38 H 8.167482 10.404932 5.836392 3.487778 9.238043 39 H 6.667199 8.741595 4.893228 3.488135 7.547745 40 H 5.161610 7.248581 2.520740 5.647754 6.258900 41 H 4.109471 4.393251 4.984461 10.807250 4.448867 42 H 7.001825 6.003185 8.298368 14.986523 6.937786 43 H 6.624269 5.926017 7.431450 14.701294 6.846809 44 H 3.264478 3.970734 4.034931 10.905940 4.128856 45 H 2.522231 4.196797 2.734159 9.136959 3.756749 46 H 5.583952 6.872676 2.968150 9.612568 6.585672 47 H 6.624210 7.853821 3.464348 10.531151 7.700266 48 H 6.029480 6.830850 4.169258 11.308429 6.893004 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340070 1.550131 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827475 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956879 2.518745 1.506673 2.483359 17 C 7.216378 4.762533 4.810457 3.914174 4.677896 18 C 6.681675 4.355876 4.268417 3.669688 4.344135 19 C 10.416595 8.933497 8.936502 8.922324 9.254549 20 C 7.409497 5.334388 5.286926 4.936466 5.475234 21 C 8.398678 6.367435 6.524049 6.143308 6.765023 22 C 9.285859 7.447320 7.593869 7.342760 7.879346 23 C 9.287187 7.636970 7.628055 7.536794 7.918084 24 C 8.404586 6.804737 6.607460 6.599831 6.859167 25 C 7.419893 5.607582 5.350496 5.236932 5.548543 26 C 3.205174 2.506618 1.523976 2.531176 3.006356 27 C 3.594057 3.568980 2.537009 3.623710 3.675211 28 C 4.222020 4.698987 3.806990 4.768801 4.683465 29 C 4.521131 5.054612 4.348157 5.121300 5.137052 30 C 4.213002 4.367993 3.843130 4.414478 4.679503 31 C 3.557294 3.090508 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181537 6.619168 7.568807 33 H 1.081515 2.856637 3.538446 4.810243 5.840290 34 H 4.351814 2.646193 1.931004 2.508571 3.070565 35 H 4.876035 2.762129 2.165293 1.092967 2.159861 36 H 8.138716 5.719022 5.868394 4.950106 5.679108 37 H 8.633893 6.514763 6.807182 6.304216 7.042342 38 H 10.124733 8.307030 8.553981 8.274179 8.860394 39 H 8.659682 7.269179 6.956566 7.080033 7.201804 40 H 6.866612 5.127118 4.638582 4.612633 4.771431 41 H 3.908500 3.821085 2.739791 3.875013 3.818863 42 H 5.344765 6.099647 5.431097 6.173065 6.106082 43 H 4.865548 5.044485 4.688204 5.085152 5.396690 44 H 2.735429 1.091195 2.189015 2.810150 4.234037 45 H 3.311899 1.091434 2.178565 2.765693 4.189236 46 H 6.002361 4.198432 2.770034 2.164948 1.092005 47 H 6.785667 4.710259 3.502132 2.169575 1.092006 48 H 5.788163 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535411 1.474233 4.227893 0.000000 21 C 4.715937 3.024196 2.501918 3.721187 1.401069 22 C 5.973097 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263911 1.438140 2.789753 24 C 5.539946 4.939429 3.765124 2.454939 2.421185 25 C 4.155742 3.758944 2.487256 3.722055 1.400473 26 C 3.861005 6.236261 5.758571 10.318901 6.777136 27 C 4.886595 7.252285 6.584915 10.595249 7.417063 28 C 6.136644 8.537552 7.934977 11.942423 8.798405 29 C 6.574808 8.974374 8.560385 12.966980 9.573349 30 C 5.854583 8.179596 7.946957 12.749735 9.092329 31 C 4.506720 6.814238 6.585724 11.490149 7.752049 32 H 6.804150 8.042633 7.147525 9.022848 7.256882 33 H 5.687867 7.593072 7.199474 11.312870 8.078836 34 H 2.488031 4.243601 3.227803 7.126635 3.828782 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601588 2.936682 37 H 4.818141 2.734784 2.724680 4.588539 2.160855 38 H 6.861839 5.068298 4.649363 2.673665 3.405600 39 H 6.185306 5.879677 4.636446 2.673585 3.405832 40 H 3.776386 4.027540 2.685849 4.597476 2.150748 41 H 4.924710 7.180032 6.336575 9.862508 6.983314 42 H 7.639927 10.041114 9.638479 13.991994 10.646734 43 H 6.488474 8.720478 8.631207 13.624323 9.850669 44 H 3.342558 5.069279 4.941287 9.816904 6.063085 45 H 2.572014 3.923574 3.506233 8.053273 4.429933 46 H 2.756918 4.791074 4.173848 8.553408 5.068249 47 H 2.695009 4.494718 4.395689 9.426645 5.581006 48 H 3.437686 5.711741 5.399022 10.228909 6.520754 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038034 9.086324 9.047946 7.954700 6.739814 27 C 8.738530 9.656444 9.421635 8.214843 7.122591 28 C 10.120446 11.042311 10.789784 9.564616 8.492875 29 C 10.854571 11.875519 11.751695 10.584799 9.432907 30 C 10.305524 11.423890 11.461381 10.390632 9.153053 31 C 8.942634 10.082177 10.175391 9.153636 7.886731 32 H 8.057328 8.513197 8.222631 7.434727 6.917432 33 H 9.090602 10.065528 10.130598 9.236250 8.169395 34 H 5.154207 6.040911 5.872241 4.756064 3.572904 35 H 6.798309 8.069824 8.394562 7.545695 6.169640 36 H 2.924808 4.245396 5.261253 5.280182 4.283848 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326000 9.129242 8.760774 7.498916 6.507931 42 H 11.933852 12.945190 12.795224 11.608943 10.477294 43 H 11.013725 12.184151 12.307320 11.285672 10.016065 44 H 7.009799 8.170614 8.489908 7.732999 6.498082 45 H 5.365338 6.456612 6.741969 6.029487 4.847025 46 H 6.425035 7.410680 7.279924 6.124893 4.893527 47 H 6.780325 7.933991 8.075676 7.110575 5.798334 48 H 7.825466 8.926274 8.915594 7.805030 6.523240 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532158 5.461992 6.242851 7.012800 7.067946 33 H 3.045929 3.541872 3.909885 3.885658 3.429398 34 H 3.199681 3.616850 5.002722 5.884061 5.638904 35 H 2.743143 4.022332 4.969867 5.021928 4.066188 36 H 7.287322 8.326283 9.605118 10.008581 9.167335 37 H 8.326598 9.165911 10.529925 11.147990 10.475217 38 H 10.060312 10.675450 12.061567 12.863401 12.365165 39 H 8.191142 8.269021 9.570608 10.685195 10.631332 40 H 5.930238 6.197199 7.547927 8.539867 8.353082 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991182 4.918370 4.970061 4.035703 45 H 3.457270 4.471156 5.688348 6.113937 5.417756 46 H 3.347299 3.693909 4.799850 5.516136 5.289571 47 H 4.007518 4.730843 5.656447 5.989887 5.435209 48 H 2.667807 3.178175 3.938527 4.280687 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374530 0.000000 33 H 2.971434 4.165303 0.000000 34 H 4.434302 4.969838 4.927925 0.000000 35 H 2.796881 7.125155 4.719162 3.514309 0.000000 36 H 7.806050 8.863895 8.517257 5.284336 5.202043 37 H 9.093718 8.522269 9.255422 5.683267 6.805673 38 H 11.009820 9.281900 10.905735 7.064987 8.938917 39 H 9.467048 7.470023 9.522432 5.036772 8.088373 40 H 7.143079 6.522939 7.582661 2.782120 5.628256 41 H 3.371854 5.124205 4.131623 3.185921 4.516424 42 H 3.388285 7.770949 4.647672 6.937098 6.028657 43 H 2.134573 7.861033 3.941254 6.556686 4.534349 44 H 2.800194 5.165191 2.693350 3.631604 2.579422 45 H 4.099315 4.605139 3.798210 2.526671 3.094751 46 H 4.288236 7.320807 6.178278 2.622837 3.062951 47 H 4.441882 8.546471 6.759168 3.892473 2.514694 48 H 3.111375 7.776518 5.647441 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304492 0.000000 38 H 4.709024 2.464096 0.000000 39 H 6.294608 4.960210 4.302439 0.000000 40 H 4.753929 4.298273 4.959765 2.479108 0.000000 41 H 8.256803 8.866045 10.171223 7.448381 5.535028 42 H 11.070794 12.231072 13.937423 11.670309 9.564920 43 H 9.656349 11.097738 13.092227 11.580607 9.260374 44 H 5.955217 7.009373 8.973245 8.261373 6.070372 45 H 4.829209 5.475306 7.278073 6.601153 4.538552 46 H 5.804306 6.860693 8.437859 6.353007 4.008967 47 H 5.388537 6.968601 8.867216 7.527335 5.132953 48 H 6.710726 8.105310 9.917958 8.070476 5.680428 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967395 4.507338 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522395 6.479087 6.126369 4.755357 4.377983 47 H 4.895799 6.910308 6.019847 4.914842 4.848757 48 H 3.518339 5.183179 4.621496 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868083234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000040 0.000005 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1362 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2402 625. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000161 -0.000002950 -0.000001232 2 9 -0.000000943 -0.000001319 -0.000000289 3 9 0.000001011 0.000002811 0.000000855 4 8 0.000000402 0.000000836 0.000000232 5 7 -0.000001912 0.000000775 0.000000841 6 7 -0.000002081 0.000001349 0.000001017 7 7 -0.000002893 0.000002198 0.000001634 8 7 0.000000612 -0.000000782 -0.000000629 9 7 0.000001260 0.000001314 0.000000137 10 6 -0.000002552 0.000002168 0.000001659 11 6 -0.000002583 0.000001129 0.000001224 12 6 -0.000001376 -0.000000250 0.000000270 13 6 -0.000000142 -0.000000010 -0.000000034 14 6 0.000000528 -0.000001084 -0.000000525 15 6 0.000001811 -0.000000863 -0.000000842 16 6 0.000000344 -0.000001484 -0.000000798 17 6 0.000000127 -0.000002592 -0.000001117 18 6 0.000000412 -0.000001513 -0.000000582 19 6 0.000001357 0.000000654 0.000000206 20 6 0.000000641 -0.000000902 -0.000000508 21 6 0.000000218 -0.000001377 -0.000000631 22 6 0.000000278 -0.000000763 -0.000000418 23 6 0.000000870 0.000000295 -0.000000270 24 6 0.000001383 0.000000738 -0.000000203 25 6 0.000001197 0.000000161 -0.000000248 26 6 -0.000000022 0.000000386 0.000000127 27 6 0.000000411 0.000001437 0.000000510 28 6 0.000000548 0.000001756 0.000000616 29 6 0.000000049 0.000001157 0.000000412 30 6 -0.000000486 0.000000084 0.000000203 31 6 -0.000000456 -0.000000324 0.000000066 32 1 -0.000002745 0.000002897 0.000001932 33 1 -0.000002547 0.000000803 0.000001046 34 1 0.000000510 0.000000539 0.000000090 35 1 0.000000136 -0.000001753 -0.000000730 36 1 0.000000044 -0.000003240 -0.000001328 37 1 -0.000000237 -0.000002200 -0.000000832 38 1 0.000000093 -0.000001215 -0.000000500 39 1 0.000001829 0.000001548 0.000000150 40 1 0.000001508 0.000000551 -0.000000192 41 1 0.000000833 0.000001974 0.000000565 42 1 0.000000104 0.000001454 0.000000547 43 1 -0.000000814 -0.000000470 0.000000020 44 1 -0.000001815 -0.000000907 0.000000142 45 1 -0.000001456 -0.000000552 0.000000157 46 1 0.000002220 -0.000000211 -0.000000698 47 1 0.000002252 -0.000001622 -0.000001279 48 1 0.000001909 -0.000000632 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003240 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000044 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -4.37D-11 DEPred=-2.75D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.14445425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91243 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10938 A44 2.24758 0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23919 -0.00000 0.00000 -0.00001 -0.00001 1.23918 D6 -0.88045 0.00000 0.00000 -0.00001 -0.00001 -0.88046 D7 -2.97873 -0.00000 0.00000 -0.00001 -0.00001 -2.97874 D8 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 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0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.583182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962979 7.948261 6.665620 2 9 0 -2.010516 10.803505 2.889488 3 9 0 2.351580 9.527666 -0.056474 4 8 0 1.107005 8.410709 4.443492 5 7 0 1.133763 11.171673 5.057078 6 7 0 2.183373 10.902658 5.859203 7 7 0 2.699739 12.558020 4.411469 8 7 0 -0.483235 7.355949 6.490831 9 7 0 3.712851 4.223835 12.038484 10 6 0 3.095161 11.758123 5.437173 11 6 0 1.460154 12.154691 4.198944 12 6 0 -0.086807 10.393274 5.138240 13 6 0 -0.044892 9.172962 4.183260 14 6 0 -1.330330 8.308379 4.366544 15 6 0 -1.303940 7.079804 3.447370 16 6 0 -1.463458 7.861251 5.799170 17 6 0 -2.194630 7.256370 8.036289 18 6 0 -0.876049 7.013159 7.769873 19 6 0 2.938086 4.697254 11.319837 20 6 0 0.107400 6.424087 8.696796 21 6 0 -0.143036 6.371333 10.074291 22 6 0 0.779576 5.802890 10.938217 23 6 0 1.975703 5.284917 10.427246 24 6 0 2.242316 5.339635 9.054891 25 6 0 1.310053 5.907172 8.199050 26 6 0 0.061695 9.664240 2.744584 27 6 0 1.175937 9.352369 1.966550 28 6 0 1.266819 9.841277 0.672428 29 6 0 0.287974 10.639885 0.103577 30 6 0 -0.828552 10.957029 0.870763 31 6 0 -0.919284 10.467367 2.162886 32 1 0 4.076034 11.811281 5.887819 33 1 0 0.771368 12.538935 3.458942 34 1 0 0.972246 7.973942 5.304222 35 1 0 -2.195425 8.928848 4.119149 36 1 0 -2.751114 7.052073 8.938920 37 1 0 -1.057116 6.791744 10.479497 38 1 0 0.584336 5.765194 12.003835 39 1 0 3.171225 4.936877 8.667237 40 1 0 1.505648 5.947001 7.133783 41 1 0 1.965939 8.735290 2.374543 42 1 0 0.401518 11.001169 -0.911363 43 1 0 -1.627569 11.577940 0.483195 44 1 0 -0.935362 11.038180 4.904238 45 1 0 -0.170905 10.053413 6.171996 46 1 0 -0.416210 6.479050 3.655952 47 1 0 -2.191984 6.465903 3.611630 48 1 0 -1.283465 7.386423 2.399195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828953 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660095 4.226032 4.800651 0.000000 5 N 5.455373 3.836729 5.507654 2.828450 0.000000 6 N 5.988631 5.139820 6.075700 3.061473 1.348130 7 N 7.641822 5.251785 5.409878 4.442748 2.188846 8 N 2.555487 5.214202 7.457863 2.798746 4.385212 9 N 9.343753 12.639348 13.276734 9.055619 10.181560 10 C 7.261211 5.785320 5.975618 4.018127 2.082180 11 C 6.583514 3.947902 5.079811 3.768543 1.345083 12 C 4.072265 2.987613 5.803452 2.416283 1.449926 13 C 4.022093 2.862900 4.883056 1.405567 2.479443 14 C 2.842706 2.978256 5.882704 2.440696 3.840189 15 C 3.723407 3.830984 5.624213 2.928519 5.027619 16 C 1.734033 4.174013 7.184707 2.957541 4.272605 17 C 1.716917 6.253449 9.556130 5.014129 5.939992 18 C 2.539501 6.282667 8.831310 4.117093 5.356477 19 C 8.188610 11.525873 12.373250 8.026626 9.186720 20 C 3.984471 7.575599 9.554490 4.799633 6.069641 21 C 4.696575 8.645983 10.900364 6.117806 7.060163 22 C 6.071608 9.877895 11.714452 7.006382 7.971015 23 C 6.755280 10.156897 11.315943 6.806653 8.012581 24 C 6.293540 9.271066 10.028385 5.655566 7.157099 25 C 4.977575 7.949322 9.074494 4.518091 6.133355 26 C 5.240970 2.369173 3.620518 2.355908 2.961303 27 C 6.417430 3.620924 2.346378 2.650796 3.586505 28 C 7.575821 4.072120 1.344007 4.036458 4.583974 29 C 7.802175 3.615401 2.349706 4.947211 5.053249 30 C 6.869413 2.344325 3.607781 4.795260 4.628389 31 C 5.549522 1.353413 4.062899 3.679246 3.617651 32 H 8.066945 6.859424 6.597217 4.739737 3.123490 33 H 6.730708 3.327894 4.891111 4.257258 2.134192 34 H 4.164140 4.768043 5.749233 0.974567 3.211332 35 H 2.834644 2.249578 6.202392 3.358529 4.122314 36 H 2.452740 7.156631 10.634057 6.077816 6.865281 37 H 4.417635 8.637791 11.406628 6.613458 7.306597 38 H 6.770950 10.732621 12.756582 8.026874 8.819825 39 H 7.120629 9.728831 9.891931 5.845386 7.487134 40 H 4.918622 7.345957 8.076915 3.669665 5.634554 41 H 6.582324 4.511638 2.585812 2.263552 3.718128 42 H 8.834635 4.505935 2.589361 5.990215 6.015609 43 H 7.292480 2.556685 4.508712 5.761354 5.358210 44 H 4.094056 2.295702 6.139569 3.359636 2.079053 45 H 3.531431 3.836883 6.740414 2.705413 2.048343 46 H 4.207459 4.672279 5.544080 2.582966 5.136758 47 H 3.481188 4.401047 6.593432 3.918876 5.940891 48 H 4.619395 3.527809 4.881473 3.307969 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482063 6.443338 0.000000 9 N 9.226564 11.342679 7.628481 0.000000 10 C 1.319579 1.359508 5.770117 10.036152 0.000000 11 C 2.201611 1.320761 5.661928 11.376796 2.088952 12 C 2.435770 3.602660 3.348432 10.005635 3.475211 13 C 3.281128 4.363908 2.969607 10.015939 4.256206 14 C 4.615672 5.856870 2.477355 10.048673 5.712439 15 C 5.708984 6.853450 3.164248 10.350458 6.722951 16 C 4.749014 6.427873 1.301754 8.885606 6.008133 17 C 6.099346 8.074754 2.308080 7.753204 7.416406 18 C 5.304613 7.403419 1.381215 6.859983 6.612615 19 C 8.300310 10.467760 6.487942 1.157946 9.191642 20 C 5.693785 7.918925 2.466475 5.385839 6.928478 21 C 6.611508 8.855733 3.731807 4.830907 7.810652 22 C 7.333121 9.587348 4.877082 3.508290 8.431383 23 C 7.243559 9.466352 5.082412 2.596087 8.249631 24 C 6.415849 8.595096 4.250712 3.508462 7.417022 25 C 5.585020 7.778868 2.869295 4.832008 6.711797 26 C 3.966869 4.255789 4.433906 11.371258 4.564679 27 C 4.309417 4.309966 5.216096 11.583680 4.638567 28 C 5.373010 4.838841 6.564553 12.912240 5.451599 29 C 6.065379 5.296582 7.223296 13.976318 6.130089 30 C 5.827450 5.248676 6.683725 13.808628 6.073662 31 C 4.845484 4.745975 5.348099 12.568443 5.338798 32 H 2.099663 2.152073 6.403167 9.774042 1.080750 33 H 3.229925 2.150880 6.134307 12.304542 3.150092 34 H 3.217485 4.979459 1.976962 8.180739 4.341022 35 H 5.108580 6.100735 3.321217 10.943525 6.142661 36 H 6.975731 8.973576 3.350934 7.706430 8.281792 37 H 6.981940 9.175231 4.069045 5.637125 8.205569 38 H 8.167432 10.404875 5.836388 3.487778 9.237992 39 H 6.667191 8.741606 4.893233 3.488136 7.547748 40 H 5.161627 7.248614 2.520749 5.647754 6.258928 41 H 4.109455 4.393267 4.984462 10.807251 4.448862 42 H 7.001806 6.003178 8.298367 14.986518 6.937767 43 H 6.624254 5.926001 7.431446 14.701280 6.846790 44 H 3.264480 3.970729 4.034912 10.905899 4.128856 45 H 2.522237 4.196797 2.734140 9.136915 3.756752 46 H 5.583946 6.872686 2.968162 9.612595 6.585673 47 H 6.624207 7.853826 3.464361 10.531182 7.700266 48 H 6.029471 6.830854 4.169266 11.308449 6.892999 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340078 1.550130 0.000000 14 C 4.754893 2.547283 1.559951 0.000000 15 C 5.827483 3.914018 2.551087 1.534592 0.000000 16 C 5.435242 2.956879 2.518746 1.506673 2.483358 17 C 7.216385 4.762538 4.810460 3.914175 4.677893 18 C 6.681671 4.355866 4.268414 3.669688 4.344141 19 C 10.416562 8.933463 8.936490 8.922324 9.254569 20 C 7.409483 5.334368 5.286919 4.936467 5.475246 21 C 8.398639 6.367398 6.524032 6.143304 6.765035 22 C 9.285815 7.447280 7.593852 7.342756 7.879362 23 C 9.287159 7.636939 7.628044 7.536795 7.918102 24 C 8.404581 6.804721 6.607458 6.599836 6.859184 25 C 7.419897 5.607574 5.350499 5.236938 5.548558 26 C 3.205183 2.506618 1.523976 2.531176 3.006357 27 C 3.594075 3.568981 2.537009 3.623708 3.675210 28 C 4.222035 4.698987 3.806990 4.768800 4.683465 29 C 4.521136 5.054612 4.348157 5.121300 5.137053 30 C 4.212999 4.367993 3.843130 4.414478 4.679506 31 C 3.557291 3.090507 2.553811 3.112281 3.643273 32 H 3.132580 4.461150 5.181533 6.619168 7.568804 33 H 1.081515 2.856636 3.538459 4.810248 5.840304 34 H 4.351822 2.646188 1.931004 2.508574 3.070570 35 H 4.876032 2.762130 2.165293 1.092967 2.159861 36 H 8.138726 5.719032 5.868399 4.950107 5.679103 37 H 8.633840 6.514717 6.807158 6.304207 7.042351 38 H 10.124675 8.306982 8.553958 8.274173 8.860410 39 H 8.659690 7.269172 6.956571 7.080041 7.201822 40 H 6.866641 5.127128 4.638597 4.612644 4.771443 41 H 3.908524 3.821086 2.739791 3.875011 3.818861 42 H 5.344770 6.099647 5.431097 6.173065 6.106083 43 H 4.865539 5.044484 4.688204 5.085153 5.396693 44 H 2.735422 1.091195 2.189014 2.810148 4.234035 45 H 3.311896 1.091434 2.178565 2.765695 4.189237 46 H 6.002373 4.198432 2.770035 2.164948 1.092005 47 H 6.785673 4.710259 3.502132 2.169575 1.092006 48 H 5.788171 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430061 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702042 0.000000 20 C 3.595730 2.535411 1.474233 4.227893 0.000000 21 C 4.715933 3.024200 2.501917 3.721187 1.401068 22 C 5.973095 4.402238 3.774156 2.455041 2.421090 23 C 6.315410 5.195669 4.263911 1.438140 2.789753 24 C 5.539948 4.939425 3.765123 2.454940 2.421185 25 C 4.155745 3.758940 2.487256 3.722056 1.400473 26 C 3.861005 6.236264 5.758570 10.318892 6.777131 27 C 4.886596 7.252287 6.584915 10.595246 7.417063 28 C 6.136644 8.537554 7.934977 11.942421 8.798405 29 C 6.574808 8.974375 8.560384 12.966975 9.573347 30 C 5.854583 8.179597 7.946954 12.749725 9.092324 31 C 4.506720 6.814240 6.585721 11.490136 7.752042 32 H 6.804158 8.042660 7.147533 9.022811 7.256878 33 H 5.687868 7.593073 7.199466 11.312838 8.078821 34 H 2.488036 4.243607 3.227806 7.126628 3.828781 35 H 2.120851 4.259245 4.328788 9.803531 5.703655 36 H 3.488676 1.079887 2.209990 6.601585 2.936681 37 H 4.818135 2.734791 2.724679 4.588540 2.160855 38 H 6.861835 5.068302 4.649363 2.673665 3.405600 39 H 6.185310 5.879672 4.636446 2.673585 3.405832 40 H 3.776392 4.027533 2.685848 4.597476 2.150748 41 H 4.924711 7.180035 6.336577 9.862509 6.983316 42 H 7.639927 10.041115 9.638478 13.991990 10.646732 43 H 6.488474 8.720479 8.631204 13.624310 9.850662 44 H 3.342554 5.069279 4.941273 9.816865 6.063060 45 H 2.572016 3.923583 3.506221 8.053231 4.429907 46 H 2.756917 4.791070 4.173855 8.553434 5.068264 47 H 2.695009 4.494713 4.395697 9.426674 5.581023 48 H 3.437686 5.711739 5.399027 10.228928 6.520765 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038019 9.086309 9.047938 7.954703 6.739820 27 C 8.738519 9.656434 9.421633 8.214851 7.122601 28 C 10.120436 11.042301 10.789782 9.564626 8.492886 29 C 10.854558 11.875505 11.751691 10.584806 9.432916 30 C 10.305506 11.423872 11.461372 10.390635 9.153059 31 C 8.942615 10.082157 10.175380 9.153637 7.886735 32 H 8.057302 8.513162 8.222603 7.434720 6.917438 33 H 9.090560 10.065482 10.130570 9.236247 8.169400 34 H 5.154198 6.040902 5.872236 4.756066 3.572910 35 H 6.798301 8.069816 8.394559 7.545697 6.169643 36 H 2.924816 4.245400 5.261250 5.280174 4.283840 37 H 1.084657 2.135813 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397764 3.875780 3.392079 2.145280 1.083807 41 H 8.325994 9.129236 8.760775 7.498927 6.507943 42 H 11.933839 12.945177 12.795220 11.608950 10.477304 43 H 11.013705 12.184130 12.307308 11.285673 10.016070 44 H 7.009756 8.170568 8.489873 7.732979 6.498071 45 H 5.365295 6.456565 6.741931 6.029463 4.847010 46 H 6.425053 7.410701 7.279947 6.124914 4.893544 47 H 6.780347 7.934017 8.075701 7.110596 5.798350 48 H 7.825476 8.926288 8.915610 7.805047 6.523254 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532145 5.461975 6.242829 7.012776 7.067925 33 H 3.045950 3.541909 3.909922 3.885683 3.429408 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743141 4.022330 4.969864 5.021926 4.066187 36 H 7.287326 8.326286 9.605121 10.008583 9.167338 37 H 8.326575 9.165893 10.529907 11.147967 10.475190 38 H 10.060290 10.675435 12.061551 12.863381 12.365140 39 H 8.191151 8.269036 9.570626 10.685210 10.631343 40 H 5.930256 6.197220 7.547949 8.539888 8.353100 41 H 2.150819 1.082289 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746987 3.991185 4.918373 4.970064 4.035705 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347301 3.693910 4.799851 5.516139 5.289574 47 H 4.007518 4.730842 5.656446 5.989887 5.435210 48 H 2.667808 3.178172 3.938525 4.280689 3.910534 31 32 33 34 35 31 C 0.000000 32 H 6.374514 0.000000 33 H 2.971441 4.165303 0.000000 34 H 4.434302 4.969835 4.927938 0.000000 35 H 2.796881 7.125154 4.719160 3.514311 0.000000 36 H 7.806053 8.863929 8.517259 5.284343 5.202045 37 H 9.093691 8.522235 9.255364 5.683254 6.805658 38 H 11.009794 9.281852 10.905675 7.064974 8.938906 39 H 9.467056 7.470025 9.522444 5.036779 8.088379 40 H 7.143095 6.522966 7.582692 2.782140 5.628266 41 H 3.371854 5.124191 4.131663 3.185921 4.516422 42 H 3.388285 7.770923 4.647696 6.937099 6.028655 43 H 2.134573 7.861011 3.941253 6.556686 4.534348 44 H 2.800196 5.165192 2.693339 3.631599 2.579420 45 H 4.099315 4.605144 3.798205 2.526664 3.094755 46 H 4.288239 7.320805 6.178298 2.622843 3.062951 47 H 4.441884 8.546470 6.759178 3.892479 2.514694 48 H 3.111379 7.776509 5.647458 3.724592 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304512 0.000000 38 H 4.709032 2.464097 0.000000 39 H 6.294598 4.960211 4.302440 0.000000 40 H 4.753917 4.298273 4.959765 2.479108 0.000000 41 H 8.256807 8.866031 10.171212 7.448399 5.535051 42 H 11.070797 12.231050 13.937403 11.670326 9.564941 43 H 9.656351 11.097709 13.092199 11.580616 9.260391 44 H 5.955221 7.009319 8.973190 8.261363 6.070379 45 H 4.829223 5.475255 7.278019 6.601137 4.538555 46 H 5.804299 6.860708 8.437881 6.353028 4.008981 47 H 5.388529 6.968622 8.867245 7.527356 5.132962 48 H 6.710722 8.105317 9.917972 8.070495 5.680441 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485555 5.967398 4.507340 0.000000 45 H 4.552384 7.169372 6.067001 1.778024 0.000000 46 H 3.522394 6.479090 6.126373 4.755355 4.377982 47 H 4.895796 6.910308 6.019849 4.914840 4.848759 48 H 3.518334 5.183180 4.621501 4.442043 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722457 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870657359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000052 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2587 452. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000039 -0.000002839 -0.000001137 2 9 -0.000001029 -0.000001321 -0.000000250 3 9 0.000001039 0.000002812 0.000000870 4 8 0.000000363 0.000000843 0.000000247 5 7 -0.000001936 0.000000650 0.000000953 6 7 -0.000002007 0.000001489 0.000001223 7 7 -0.000002809 0.000002131 0.000001618 8 7 0.000000575 -0.000000963 -0.000000575 9 7 0.000001328 0.000001188 0.000000195 10 6 -0.000002717 0.000002139 0.000001627 11 6 -0.000002345 0.000001261 0.000000970 12 6 -0.000001567 -0.000000237 0.000000339 13 6 0.000000091 -0.000000039 -0.000000118 14 6 0.000000341 -0.000001220 -0.000000659 15 6 0.000001886 -0.000000836 -0.000000896 16 6 0.000000626 -0.000001474 -0.000000663 17 6 0.000000187 -0.000002531 -0.000001090 18 6 0.000000433 -0.000001450 -0.000000771 19 6 0.000000982 0.000000963 -0.000000141 20 6 0.000000688 -0.000000906 -0.000000621 21 6 0.000000204 -0.000001365 -0.000000527 22 6 0.000000485 -0.000000954 -0.000000426 23 6 0.000000997 0.000000193 -0.000000149 24 6 0.000001467 0.000000711 0.000000123 25 6 0.000001132 0.000000232 -0.000000307 26 6 -0.000000045 0.000000382 0.000000183 27 6 0.000000387 0.000001521 0.000000478 28 6 0.000000508 0.000001789 0.000000642 29 6 0.000000046 0.000001096 0.000000450 30 6 -0.000000501 0.000000092 0.000000134 31 6 -0.000000329 -0.000000369 0.000000062 32 1 -0.000002818 0.000002919 0.000001932 33 1 -0.000002604 0.000000749 0.000000991 34 1 0.000000506 0.000000556 0.000000090 35 1 0.000000105 -0.000001751 -0.000000736 36 1 0.000000021 -0.000003211 -0.000001346 37 1 -0.000000271 -0.000002247 -0.000000848 38 1 0.000000050 -0.000001257 -0.000000557 39 1 0.000001814 0.000001595 0.000000128 40 1 0.000001527 0.000000603 -0.000000160 41 1 0.000000856 0.000001985 0.000000560 42 1 0.000000083 0.000001445 0.000000550 43 1 -0.000000819 -0.000000489 -0.000000000 44 1 -0.000001800 -0.000000890 0.000000156 45 1 -0.000001439 -0.000000556 0.000000149 46 1 0.000002210 -0.000000216 -0.000000686 47 1 0.000002245 -0.000001606 -0.000001269 48 1 0.000001893 -0.000000616 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003211 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000065 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= 2.86D-11 DEPred=-1.58D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.10494647D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004230 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.489034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962957 7.948334 6.665654 2 9 0 -2.010529 10.803484 2.889463 3 9 0 2.351589 9.527652 -0.056468 4 8 0 1.107010 8.410740 4.443509 5 7 0 1.133750 11.171703 5.057066 6 7 0 2.183341 10.902714 5.859225 7 7 0 2.699742 12.558025 4.411444 8 7 0 -0.483230 7.355957 6.490841 9 7 0 3.712831 4.223739 12.038454 10 6 0 3.095139 11.758164 5.437186 11 6 0 1.460163 12.154689 4.198904 12 6 0 -0.086821 10.393304 5.138227 13 6 0 -0.044894 9.172979 4.183262 14 6 0 -1.330325 8.308387 4.366555 15 6 0 -1.303923 7.079802 3.447396 16 6 0 -1.463449 7.861277 5.799187 17 6 0 -2.194611 7.256435 8.036319 18 6 0 -0.876038 7.013186 7.769890 19 6 0 2.938072 4.697181 11.319815 20 6 0 0.107405 6.424090 8.696803 21 6 0 -0.143046 6.371284 10.074294 22 6 0 0.779559 5.802816 10.938211 23 6 0 1.975697 5.284872 10.427235 24 6 0 2.242326 5.339642 9.054885 25 6 0 1.310068 5.907202 8.199054 26 6 0 0.061694 9.664239 2.744580 27 6 0 1.175941 9.352369 1.966554 28 6 0 1.266823 9.841261 0.672426 29 6 0 0.287971 10.639851 0.103562 30 6 0 -0.828560 10.956993 0.870740 31 6 0 -0.919291 10.467348 2.162869 32 1 0 4.076002 11.811338 5.887854 33 1 0 0.771394 12.538907 3.458871 34 1 0 0.972247 7.973970 5.304237 35 1 0 -2.195425 8.928846 4.119152 36 1 0 -2.751091 7.052163 8.938958 37 1 0 -1.057136 6.791669 10.479505 38 1 0 0.584305 5.765077 12.003824 39 1 0 3.171243 4.936906 8.667228 40 1 0 1.505677 5.947072 7.133791 41 1 0 1.965949 8.735304 2.374558 42 1 0 0.401514 11.001122 -0.911384 43 1 0 -1.627583 11.577890 0.483160 44 1 0 -0.935375 11.038205 4.904210 45 1 0 -0.170926 10.053456 6.171986 46 1 0 -0.416188 6.479058 3.655985 47 1 0 -2.191961 6.465896 3.611663 48 1 0 -1.283450 7.386410 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828936 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660083 4.226031 4.800652 0.000000 5 N 5.455334 3.836742 5.507655 2.828442 0.000000 6 N 5.988578 5.139833 6.075733 3.061483 1.348130 7 N 7.641785 5.251809 5.409862 4.442724 2.188846 8 N 2.555487 5.214212 7.457862 2.798749 4.385231 9 N 9.343754 12.639381 13.276731 9.055632 10.181632 10 C 7.261162 5.785340 5.975641 4.018122 2.082180 11 C 6.583484 3.947923 5.079779 3.768514 1.345083 12 C 4.072231 2.987615 5.803451 2.416283 1.449926 13 C 4.022079 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882706 2.440696 3.840189 15 C 3.723429 3.830978 5.624215 2.928520 5.027618 16 C 1.734033 4.174012 7.184706 2.957537 4.272599 17 C 1.716917 6.253445 9.556126 5.014120 5.939971 18 C 2.539502 6.282675 8.831307 4.117092 5.356484 19 C 8.188612 11.525903 12.373246 8.026637 9.186786 20 C 3.984472 7.575615 9.554486 4.799636 6.069670 21 C 4.696575 8.646022 10.900375 6.117823 7.060227 22 C 6.071608 9.877937 11.714463 7.006400 7.971089 23 C 6.755281 10.156924 11.315940 6.806662 8.012638 24 C 6.293543 9.271073 10.028366 5.655562 7.157125 25 C 4.977578 7.949322 9.074473 4.518081 6.133363 26 C 5.240960 2.369173 3.620518 2.355908 2.961307 27 C 6.417424 3.620924 2.346378 2.650797 3.586505 28 C 7.575816 4.072120 1.344007 4.036458 4.583978 29 C 7.802169 3.615401 2.349706 4.947212 5.053258 30 C 6.869404 2.344325 3.607781 4.795260 4.628401 31 C 5.549510 1.353413 4.062899 3.679245 3.617661 32 H 8.066890 6.859445 6.597256 4.739738 3.123489 33 H 6.730690 3.327915 4.891041 4.257218 2.134192 34 H 4.164126 4.768043 5.749232 0.974567 3.211335 35 H 2.834639 2.249576 6.202396 3.358529 4.122317 36 H 2.452738 7.156622 10.634053 6.077807 6.865252 37 H 4.417634 8.637845 11.406653 6.613484 7.306677 38 H 6.770948 10.732674 12.756602 8.026900 8.819917 39 H 7.120632 9.728827 9.891897 5.845373 7.487144 40 H 4.918627 7.345936 8.076877 3.669634 5.634526 41 H 6.582320 4.511638 2.585811 2.263554 3.718124 42 H 8.834629 4.505935 2.589362 5.990215 6.015618 43 H 7.292471 2.556686 4.508712 5.761354 5.358224 44 H 4.094029 2.295704 6.139563 3.359636 2.079055 45 H 3.531386 3.836880 6.740415 2.705415 2.048341 46 H 4.207482 4.672274 5.544080 2.582967 5.136755 47 H 3.481223 4.401041 6.593435 3.918877 5.940890 48 H 4.619413 3.527801 4.881477 3.307972 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482078 6.443346 0.000000 9 N 9.226642 11.342748 7.628482 0.000000 10 C 1.319579 1.359508 5.770125 10.036226 0.000000 11 C 2.201611 1.320761 5.661941 11.376863 2.088952 12 C 2.435769 3.602661 3.348459 10.005699 3.475211 13 C 3.281138 4.363900 2.969617 10.015962 4.256209 14 C 4.615674 5.856866 2.477354 10.048672 5.712438 15 C 5.708991 6.853440 3.164230 10.350420 6.722952 16 C 4.749002 6.427863 1.301753 8.885607 6.008119 17 C 6.099307 8.074730 2.308079 7.753206 7.416368 18 C 5.304608 7.403418 1.381215 6.859984 6.612607 19 C 8.300380 10.467820 6.487942 1.157947 9.191707 20 C 5.693806 7.918944 2.466475 5.385840 6.928492 21 C 6.611561 8.855793 3.731815 4.830907 7.810703 22 C 7.333189 9.587420 4.877088 3.508290 8.431450 23 C 7.243617 9.466400 5.082412 2.596086 8.249682 24 C 6.415879 8.595105 4.250707 3.508462 7.417039 25 C 5.585029 7.778858 2.869287 4.832008 6.711792 26 C 3.966890 4.255788 4.433912 11.371276 4.564695 27 C 4.309445 4.309952 5.216098 11.583688 4.638584 28 C 5.373042 4.838835 6.564554 12.912246 5.451623 29 C 6.065409 5.296592 7.223299 13.976330 6.130120 30 C 5.827477 5.248696 6.683730 13.808649 6.073691 31 C 4.845505 4.745990 5.348106 12.568467 5.338821 32 H 2.099663 2.152073 6.403172 9.774120 1.080750 33 H 3.229925 2.150881 6.134320 12.304605 3.150092 34 H 3.217499 4.979445 1.976963 8.180753 4.341022 35 H 5.108581 6.100741 3.321219 10.943531 6.142664 36 H 6.975680 8.973543 3.350934 7.706435 8.281743 37 H 6.982003 9.175312 4.069058 5.637124 8.205635 38 H 8.167516 10.404972 5.836396 3.487778 9.238080 39 H 6.667210 8.741593 4.893224 3.488135 7.547750 40 H 5.161603 7.248563 2.520733 5.647753 6.258886 41 H 4.109481 4.393240 4.984462 10.807252 4.448871 42 H 7.001839 6.003191 8.298369 14.986529 6.937800 43 H 6.624279 5.926029 7.431453 14.701305 6.846822 44 H 3.264476 3.970737 4.034945 10.905971 4.128856 45 H 2.522227 4.196797 2.734173 9.136991 3.756746 46 H 5.583955 6.872669 2.968139 9.612546 6.585671 47 H 6.624210 7.853818 3.464338 10.531127 7.700264 48 H 6.029485 6.830848 4.169252 11.308412 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754889 2.547284 1.559952 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956878 2.518744 1.506673 2.483359 17 C 7.216371 4.762527 4.810454 3.914174 4.677898 18 C 6.681678 4.355882 4.268419 3.669688 4.344131 19 C 10.416622 8.933523 8.936512 8.922323 9.254533 20 C 7.409508 5.334402 5.286931 4.936466 5.475224 21 C 8.398705 6.367461 6.524062 6.143312 6.765013 22 C 9.285891 7.447349 7.593883 7.342762 7.879334 23 C 9.287210 7.636993 7.628064 7.536794 7.918070 24 C 8.404594 6.804751 6.607462 6.599828 6.859153 25 C 7.419894 5.607591 5.350496 5.236928 5.548531 26 C 3.205169 2.506618 1.523976 2.531176 3.006356 27 C 3.594045 3.568980 2.537009 3.623710 3.675212 28 C 4.222011 4.698987 3.806990 4.768802 4.683466 29 C 4.521128 5.054612 4.348157 5.121300 5.137052 30 C 4.213005 4.367994 3.843130 4.414477 4.679502 31 C 3.557297 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181539 6.619168 7.568808 33 H 1.081515 2.856638 3.538437 4.810240 5.840282 34 H 4.351808 2.646197 1.931005 2.508569 3.070560 35 H 4.876038 2.762130 2.165294 1.092967 2.159860 36 H 8.138707 5.719014 5.868391 4.950106 5.679112 37 H 8.633929 6.514794 6.807198 6.304223 7.042335 38 H 10.124774 8.307064 8.553997 8.274183 8.860382 39 H 8.659682 7.269188 6.956565 7.080027 7.201788 40 H 6.866596 5.127115 4.638574 4.612625 4.771419 41 H 3.908485 3.821085 2.739792 3.875014 3.818864 42 H 5.344763 6.099648 5.431096 6.173065 6.106081 43 H 4.865555 5.044486 4.688204 5.085152 5.396688 44 H 2.735434 1.091195 2.189015 2.810153 4.234039 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002352 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239752 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758573 10.318909 6.777139 27 C 4.886595 7.252283 6.584915 10.595253 7.417064 28 C 6.136644 8.537550 7.934977 11.942426 8.798406 29 C 6.574807 8.974372 8.560386 12.966986 9.573351 30 C 5.854582 8.179594 7.946958 12.749743 9.092333 31 C 4.506719 6.814236 6.585726 11.490158 7.752053 32 H 6.804142 8.042613 7.147518 9.022877 7.256886 33 H 5.687865 7.593070 7.199479 11.312895 8.078849 34 H 2.488029 4.243597 3.227802 7.126640 3.828784 35 H 2.120851 4.259243 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818146 2.734779 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673665 3.405601 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776382 4.027544 2.685849 4.597475 2.150748 41 H 4.924710 7.180031 6.336575 9.862509 6.983314 42 H 7.639926 10.041112 9.638479 13.991999 10.646736 43 H 6.488474 8.720476 8.631209 13.624333 9.850674 44 H 3.342561 5.069276 4.941297 9.816933 6.063102 45 H 2.572011 3.923565 3.506241 8.053303 4.429951 46 H 2.756918 4.791077 4.173843 8.553388 5.068236 47 H 2.695010 4.494723 4.395683 9.426622 5.580993 48 H 3.437686 5.711744 5.399018 10.228894 6.520746 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086336 9.047953 7.954700 6.739811 27 C 8.738538 9.656453 9.421638 8.214840 7.122586 28 C 10.120454 11.042319 10.789786 9.564612 8.492869 29 C 10.854581 11.875529 11.751700 10.584797 9.432903 30 C 10.305536 11.423904 11.461389 10.390632 9.153050 31 C 8.942647 10.082191 10.175399 9.153637 7.886730 32 H 8.057346 8.513223 8.222653 7.434736 6.917431 33 H 9.090631 10.065560 10.130620 9.236256 8.169395 34 H 5.154214 6.040919 5.872246 4.756065 3.572901 35 H 6.798316 8.069830 8.394565 7.545693 6.169637 36 H 2.924804 4.245394 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129247 8.760775 7.498912 6.507926 42 H 11.933862 12.945200 12.795228 11.608939 10.477289 43 H 11.013739 12.184166 12.307328 11.285673 10.016063 44 H 7.009829 8.170646 8.489934 7.733014 6.498092 45 H 5.365368 6.456645 6.741997 6.029506 4.847038 46 H 6.425022 7.410663 7.279905 6.124875 4.893512 47 H 6.780310 7.933972 8.075655 7.110557 5.798319 48 H 7.825458 8.926264 8.915580 7.805016 6.523228 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532167 5.462003 6.242866 7.012817 7.067961 33 H 3.045915 3.541849 3.909862 3.885642 3.429392 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021928 4.066188 36 H 7.287319 8.326281 9.605116 10.008578 9.167332 37 H 8.326614 9.165924 10.529938 11.148005 10.475235 38 H 10.060327 10.675462 12.061579 12.863416 12.365183 39 H 8.191137 8.269013 9.570599 10.685187 10.631327 40 H 5.930227 6.197186 7.547914 8.539854 8.353071 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457269 4.471156 5.688349 6.113937 5.417756 46 H 3.347299 3.693910 4.799850 5.516135 5.289570 47 H 4.007517 4.730844 5.656447 5.989886 5.435208 48 H 2.667807 3.178176 3.938527 4.280687 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969839 4.927916 0.000000 35 H 2.796882 7.125157 4.719165 3.514308 0.000000 36 H 7.806046 8.863869 8.517254 5.284332 5.202041 37 H 9.093737 8.522291 9.255461 5.683277 6.805683 38 H 11.009838 9.281934 10.905778 7.064996 8.938925 39 H 9.467044 7.470028 9.522429 5.036770 8.088368 40 H 7.143069 6.522925 7.582644 2.782110 5.628249 41 H 3.371854 5.124213 4.131597 3.185921 4.516426 42 H 3.388285 7.770969 4.647658 6.937098 6.028658 43 H 2.134574 7.861049 3.941256 6.556686 4.534349 44 H 2.800194 5.165190 2.693357 3.631608 2.579425 45 H 4.099314 4.605136 3.798213 2.526676 3.094749 46 H 4.288235 7.320807 6.178266 2.622832 3.062951 47 H 4.441881 8.546471 6.759163 3.892468 2.514693 48 H 3.111374 7.776522 5.647431 3.724585 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304479 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294615 4.960210 4.302440 0.000000 40 H 4.753938 4.298274 4.959765 2.479107 0.000000 41 H 8.256802 8.866055 10.171231 7.448372 5.535015 42 H 11.070792 12.231088 13.937438 11.670301 9.564907 43 H 9.656345 11.097758 13.092247 11.580603 9.260363 44 H 5.955212 7.009409 8.973284 8.261384 6.070371 45 H 4.829197 5.475340 7.278111 6.601167 4.538552 46 H 5.804311 6.860682 8.437841 6.352987 4.008954 47 H 5.388544 6.968587 8.867196 7.527317 5.132942 48 H 6.710730 8.105306 9.917948 8.070459 5.680415 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485552 5.967393 4.507338 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479086 6.126368 4.755359 4.377983 47 H 4.895800 6.910307 6.019846 4.914844 4.848755 48 H 3.518340 5.183178 4.621494 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865829955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000090 0.000011 -0.000003 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2731. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2731. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2590 2499. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000152 -0.000002933 -0.000001247 2 9 -0.000001019 -0.000001273 -0.000000272 3 9 0.000000988 0.000002831 0.000000864 4 8 0.000000471 0.000000836 0.000000250 5 7 -0.000002092 0.000000710 0.000000688 6 7 -0.000001996 0.000001399 0.000001114 7 7 -0.000002944 0.000002001 0.000001705 8 7 0.000000583 -0.000000819 -0.000000493 9 7 0.000001230 0.000001339 0.000000106 10 6 -0.000002470 0.000002349 0.000001585 11 6 -0.000002622 0.000001159 0.000001317 12 6 -0.000001231 -0.000000395 0.000000171 13 6 -0.000000298 0.000000012 0.000000107 14 6 0.000000769 -0.000000901 -0.000000542 15 6 0.000001720 -0.000000912 -0.000000799 16 6 0.000000256 -0.000001647 -0.000000731 17 6 0.000000140 -0.000002613 -0.000001108 18 6 0.000000459 -0.000001469 -0.000000761 19 6 0.000001251 0.000000690 0.000000110 20 6 0.000000591 -0.000000872 -0.000000416 21 6 0.000000245 -0.000001479 -0.000000663 22 6 0.000000365 -0.000000770 -0.000000545 23 6 0.000000951 0.000000245 -0.000000145 24 6 0.000001242 0.000000782 -0.000000166 25 6 0.000001323 0.000000158 -0.000000217 26 6 0.000000042 0.000000367 0.000000109 27 6 0.000000513 0.000001376 0.000000480 28 6 0.000000464 0.000001776 0.000000621 29 6 0.000000104 0.000001174 0.000000392 30 6 -0.000000447 0.000000050 0.000000174 31 6 -0.000000495 -0.000000286 -0.000000018 32 1 -0.000002735 0.000002888 0.000001951 33 1 -0.000002499 0.000000798 0.000001022 34 1 0.000000478 0.000000556 0.000000045 35 1 0.000000114 -0.000001705 -0.000000733 36 1 0.000000079 -0.000003229 -0.000001298 37 1 -0.000000261 -0.000002163 -0.000000826 38 1 0.000000077 -0.000001218 -0.000000507 39 1 0.000001833 0.000001563 0.000000155 40 1 0.000001502 0.000000565 -0.000000200 41 1 0.000000824 0.000001996 0.000000585 42 1 0.000000107 0.000001440 0.000000574 43 1 -0.000000835 -0.000000481 0.000000043 44 1 -0.000001877 -0.000000872 0.000000097 45 1 -0.000001471 -0.000000551 0.000000212 46 1 0.000002237 -0.000000186 -0.000000697 47 1 0.000002251 -0.000001638 -0.000001279 48 1 0.000001928 -0.000000648 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000037 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= -1.05D-11 DEPred=-4.49D-11 R= 2.33D-01 Trust test= 2.33D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.87470348D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023884D-03 Quartic linear search produced a step of -0.49708. 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 3.27685 -0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 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0.00000 0.00420 D101 -3.11103 0.00000 -0.00000 0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 -0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D114 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 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 0.000022 0.000004 NO Predicted change in Energy=-2.488209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962973 7.948283 6.665634 2 9 0 -2.010523 10.803495 2.889473 3 9 0 2.351586 9.527655 -0.056469 4 8 0 1.107005 8.410724 4.443501 5 7 0 1.133760 11.171688 5.057071 6 7 0 2.183357 10.902687 5.859217 7 7 0 2.699747 12.558019 4.411457 8 7 0 -0.483232 7.355960 6.490839 9 7 0 3.712844 4.223789 12.038468 10 6 0 3.095152 11.758143 5.437183 11 6 0 1.460165 12.154687 4.198922 12 6 0 -0.086813 10.393291 5.138232 13 6 0 -0.044894 9.172972 4.183262 14 6 0 -1.330330 8.308387 4.366552 15 6 0 -1.303940 7.079809 3.447383 16 6 0 -1.463454 7.861266 5.799180 17 6 0 -2.194624 7.256389 8.036301 18 6 0 -0.876044 7.013171 7.769881 19 6 0 2.938081 4.697220 11.319826 20 6 0 0.107404 6.424090 8.696800 21 6 0 -0.143041 6.371306 10.074292 22 6 0 0.779568 5.802851 10.938214 23 6 0 1.975702 5.284897 10.427240 24 6 0 2.242325 5.339646 9.054889 25 6 0 1.310064 5.907193 8.199053 26 6 0 0.061694 9.664240 2.744582 27 6 0 1.175939 9.352368 1.966553 28 6 0 1.266822 9.841266 0.672427 29 6 0 0.287973 10.639864 0.103568 30 6 0 -0.828555 10.957009 0.870750 31 6 0 -0.919287 10.467356 2.162877 32 1 0 4.076019 11.811308 5.887843 33 1 0 0.771390 12.538918 3.458902 34 1 0 0.972245 7.973960 5.304232 35 1 0 -2.195427 8.928855 4.119157 36 1 0 -2.751107 7.052096 8.938934 37 1 0 -1.057129 6.791700 10.479501 38 1 0 0.584319 5.765129 12.003829 39 1 0 3.171240 4.936903 8.667233 40 1 0 1.505667 5.947046 7.133788 41 1 0 1.965944 8.735296 2.374553 42 1 0 0.401517 11.001141 -0.911375 43 1 0 -1.627575 11.577912 0.483174 44 1 0 -0.935366 11.038196 4.904220 45 1 0 -0.170917 10.053440 6.171991 46 1 0 -0.416208 6.479058 3.655964 47 1 0 -2.191982 6.465907 3.611649 48 1 0 -1.283470 7.386424 2.399207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828954 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660091 4.226031 4.800651 0.000000 5 N 5.455368 3.836738 5.507653 2.828446 0.000000 6 N 5.988616 5.139830 6.075718 3.061480 1.348130 7 N 7.641818 5.251802 5.409870 4.442737 2.188846 8 N 2.555487 5.214207 7.457861 2.798745 4.385217 9 N 9.343753 12.639366 13.276728 9.055624 10.181595 10 C 7.261199 5.785335 5.975632 4.018127 2.082180 11 C 6.583514 3.947917 5.079792 3.768528 1.345083 12 C 4.072262 2.987615 5.803450 2.416284 1.449926 13 C 4.022092 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882706 2.440696 3.840188 15 C 3.723409 3.830974 5.624216 2.928522 5.027619 16 C 1.734033 4.174014 7.184707 2.957538 4.272604 17 C 1.716917 6.253455 9.556129 5.014125 5.939993 18 C 2.539502 6.282674 8.831307 4.117092 5.356484 19 C 8.188611 11.525890 12.373244 8.026630 9.186752 20 C 3.984471 7.575609 9.554486 4.799632 6.069656 21 C 4.696575 8.646006 10.900368 6.117814 7.060198 22 C 6.071608 9.877919 11.714455 7.006391 7.971054 23 C 6.755280 10.156912 11.315938 6.806656 8.012608 24 C 6.293541 9.271069 10.028370 5.655561 7.157107 25 C 4.977576 7.949322 9.074479 4.518083 6.133355 26 C 5.240970 2.369173 3.620518 2.355908 2.961306 27 C 6.417430 3.620924 2.346378 2.650796 3.586504 28 C 7.575822 4.072120 1.344007 4.036458 4.583975 29 C 7.802177 3.615401 2.349706 4.947211 5.053255 30 C 6.869415 2.344325 3.607781 4.795260 4.628397 31 C 5.549523 1.353413 4.062899 3.679245 3.617658 32 H 8.066929 6.859439 6.597241 4.739741 3.123489 33 H 6.730715 3.327909 4.891069 4.257236 2.134192 34 H 4.164134 4.768044 5.749232 0.974567 3.211330 35 H 2.834642 2.249575 6.202397 3.358529 4.122313 36 H 2.452739 7.156636 10.634056 6.077813 6.865281 37 H 4.417636 8.637823 11.406641 6.613472 7.306643 38 H 6.770950 10.732652 12.756591 8.026887 8.819875 39 H 7.120630 9.728828 9.891907 5.845375 7.487132 40 H 4.918624 7.345945 8.076889 3.669644 5.634532 41 H 6.582324 4.511638 2.585811 2.263553 3.718124 42 H 8.834637 4.505935 2.589361 5.990215 6.015614 43 H 7.292483 2.556686 4.508712 5.761354 5.358220 44 H 4.094061 2.295704 6.139562 3.359636 2.079054 45 H 3.531423 3.836881 6.740414 2.705416 2.048342 46 H 4.207463 4.672270 5.544077 2.582969 5.136757 47 H 3.481191 4.401039 6.593436 3.918878 5.940890 48 H 4.619396 3.527796 4.881480 3.307975 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482065 6.443337 0.000000 9 N 9.226600 11.342709 7.628482 0.000000 10 C 1.319579 1.359508 5.770116 10.036184 0.000000 11 C 2.201611 1.320761 5.661930 11.376827 2.088952 12 C 2.435770 3.602660 3.348443 10.005668 3.475211 13 C 3.281134 4.363905 2.969610 10.015950 4.256209 14 C 4.615673 5.856868 2.477355 10.048673 5.712439 15 C 5.708991 6.853447 3.164245 10.350445 6.722955 16 C 4.749009 6.427870 1.301753 8.885607 6.008127 17 C 6.099336 8.074753 2.308079 7.753204 7.416396 18 C 5.304612 7.403421 1.381215 6.859983 6.612612 19 C 8.300342 10.467785 6.487942 1.157946 9.191670 20 C 5.693794 7.918933 2.466475 5.385839 6.928482 21 C 6.611535 8.855764 3.731811 4.830907 7.810678 22 C 7.333155 9.587385 4.877085 3.508290 8.431416 23 C 7.243585 9.466372 5.082412 2.596086 8.249652 24 C 6.415857 8.595092 4.250710 3.508462 7.417022 25 C 5.585018 7.778855 2.869291 4.832008 6.711786 26 C 3.966882 4.255791 4.433907 11.371266 4.564690 27 C 4.309433 4.309959 5.216096 11.583681 4.638578 28 C 5.373029 4.838839 6.564552 12.912240 5.451615 29 C 6.065397 5.296591 7.223296 13.976322 6.130110 30 C 5.827467 5.248691 6.683727 13.808638 6.073682 31 C 4.845498 4.745987 5.348101 12.568455 5.338814 32 H 2.099663 2.152073 6.403163 9.774074 1.080750 33 H 3.229925 2.150880 6.134311 12.304571 3.150092 34 H 3.217490 4.979449 1.976960 8.180745 4.341020 35 H 5.108578 6.100737 3.321217 10.943527 6.142661 36 H 6.975718 8.973574 3.350934 7.706431 8.281780 37 H 6.981976 9.175277 4.069051 5.637125 8.205606 38 H 8.167476 10.404926 5.836391 3.487778 9.238037 39 H 6.667191 8.741587 4.893229 3.488135 7.547736 40 H 5.161605 7.248577 2.520742 5.647754 6.258896 41 H 4.109469 4.393252 4.984460 10.807248 4.448867 42 H 7.001826 6.003188 8.298367 14.986521 6.937788 43 H 6.624271 5.926021 7.431448 14.701292 6.846812 44 H 3.264478 3.970733 4.034928 10.905938 4.128855 45 H 2.522232 4.196797 2.734154 9.136956 3.756749 46 H 5.583955 6.872679 2.968158 9.612579 6.585676 47 H 6.624211 7.853823 3.464355 10.531160 7.700268 48 H 6.029483 6.830854 4.169264 11.308438 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340071 1.550131 0.000000 14 C 4.754891 2.547283 1.559951 0.000000 15 C 5.827476 3.914018 2.551087 1.534592 0.000000 16 C 5.435241 2.956882 2.518746 1.506673 2.483358 17 C 7.216390 4.762544 4.810461 3.914174 4.677891 18 C 6.681678 4.355879 4.268418 3.669688 4.344137 19 C 10.416589 8.933494 8.936500 8.922325 9.254557 20 C 7.409495 5.334387 5.286925 4.936467 5.475238 21 C 8.398675 6.367434 6.524048 6.143308 6.765026 22 C 9.285855 7.447318 7.593868 7.342760 7.879351 23 C 9.287182 7.636967 7.628054 7.536795 7.918091 24 C 8.404581 6.804735 6.607459 6.599833 6.859175 25 C 7.419890 5.607581 5.350495 5.236934 5.548550 26 C 3.205176 2.506617 1.523976 2.531176 3.006355 27 C 3.594058 3.568979 2.537009 3.623710 3.675212 28 C 4.222021 4.698986 3.806990 4.768802 4.683465 29 C 4.521133 5.054612 4.348157 5.121301 5.137050 30 C 4.213004 4.367993 3.843130 4.414477 4.679499 31 C 3.557297 3.090508 2.553811 3.112280 3.643267 32 H 3.132580 4.461150 5.181539 6.619169 7.568810 33 H 1.081515 2.856637 3.538447 4.810244 5.840291 34 H 4.351811 2.646191 1.931004 2.508573 3.070572 35 H 4.876034 2.762126 2.165293 1.092967 2.159861 36 H 8.138732 5.719037 5.868400 4.950106 5.679101 37 H 8.633891 6.514762 6.807180 6.304215 7.042344 38 H 10.124728 8.307028 8.553979 8.274179 8.860398 39 H 8.659676 7.269177 6.956565 7.080035 7.201813 40 H 6.866609 5.127117 4.638582 4.612636 4.771439 41 H 3.908500 3.821084 2.739791 3.875014 3.818867 42 H 5.344768 6.099647 5.431097 6.173065 6.106079 43 H 4.865551 5.044486 4.688204 5.085151 5.396684 44 H 2.735428 1.091195 2.189014 2.810150 4.234035 45 H 3.311898 1.091434 2.178565 2.765693 4.189237 46 H 6.002362 4.198433 2.770034 2.164948 1.092005 47 H 6.785668 4.710259 3.502132 2.169575 1.092006 48 H 5.788164 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430061 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608747 5.702042 0.000000 20 C 3.595730 2.535411 1.474233 4.227893 0.000000 21 C 4.715936 3.024198 2.501918 3.721187 1.401069 22 C 5.973097 4.402237 3.774156 2.455041 2.421090 23 C 6.315411 5.195670 4.263911 1.438140 2.789753 24 C 5.539947 4.939427 3.765124 2.454939 2.421185 25 C 4.155742 3.758943 2.487256 3.722055 1.400473 26 C 3.861005 6.236265 5.758572 10.318899 6.777135 27 C 4.886596 7.252287 6.584915 10.595247 7.417062 28 C 6.136644 8.537554 7.934977 11.942421 8.798404 29 C 6.574808 8.974377 8.560385 12.966978 9.573348 30 C 5.854584 8.179600 7.946958 12.749733 9.092329 31 C 4.506721 6.814243 6.585725 11.490147 7.752049 32 H 6.804151 8.042645 7.147526 9.022838 7.256878 33 H 5.687870 7.593085 7.199477 11.312864 8.078835 34 H 2.488032 4.243603 3.227803 7.126633 3.828781 35 H 2.120851 4.259244 4.328788 9.803534 5.703656 36 H 3.488676 1.079887 2.209991 6.601587 2.936682 37 H 4.818140 2.734787 2.724680 4.588539 2.160855 38 H 6.861838 5.068299 4.649363 2.673665 3.405600 39 H 6.185306 5.879675 4.636446 2.673585 3.405832 40 H 3.776387 4.027538 2.685849 4.597476 2.150748 41 H 4.924710 7.180034 6.336575 9.862506 6.983313 42 H 7.639927 10.041117 9.638479 13.991992 10.646733 43 H 6.488475 8.720483 8.631208 13.624322 9.850669 44 H 3.342562 5.069293 4.941292 9.816902 6.063086 45 H 2.572017 3.923587 3.506237 8.053270 4.429933 46 H 2.756918 4.791070 4.173852 8.553419 5.068256 47 H 2.695008 4.494709 4.395689 9.426653 5.581011 48 H 3.437686 5.711737 5.399024 10.228918 6.520759 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038033 9.086323 9.047945 7.954699 6.739813 27 C 8.738528 9.656443 9.421633 8.214842 7.122589 28 C 10.120445 11.042309 10.789782 9.564615 8.492873 29 C 10.854570 11.875517 11.751694 10.584798 9.432906 30 C 10.305523 11.423889 11.461380 10.390631 9.153052 31 C 8.942633 10.082176 10.175390 9.153635 7.886731 32 H 8.057323 8.513190 8.222622 7.434718 6.917426 33 H 9.090600 10.065524 10.130594 9.236246 8.169393 34 H 5.154205 6.040909 5.872239 4.756063 3.572903 35 H 6.798307 8.069823 8.394561 7.545695 6.169640 36 H 2.924811 4.245397 5.261252 5.280180 4.283846 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325999 9.129240 8.760772 7.498914 6.507930 42 H 11.933851 12.945188 12.795222 11.608941 10.477293 43 H 11.013724 12.184150 12.307318 11.285671 10.016065 44 H 7.009799 8.170613 8.489907 7.732997 6.498082 45 H 5.365337 6.456610 6.741967 6.029485 4.847024 46 H 6.425042 7.410688 7.279934 6.124904 4.893537 47 H 6.780329 7.933996 8.075683 7.110583 5.798341 48 H 7.825470 8.926280 8.915601 7.805039 6.523248 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532160 5.461993 6.242853 7.012803 7.067949 33 H 3.045931 3.541873 3.909887 3.885660 3.429401 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743144 4.022334 4.969869 5.021930 4.066189 36 H 7.287327 8.326286 9.605121 10.008585 9.167341 37 H 8.326597 9.165910 10.529924 11.147988 10.475216 38 H 10.060310 10.675448 12.061565 12.863400 12.365164 39 H 8.191140 8.269019 9.570607 10.685193 10.631331 40 H 5.930237 6.197198 7.547926 8.539866 8.353082 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918368 4.970059 4.035702 45 H 3.457269 4.471155 5.688348 6.113937 5.417756 46 H 3.347296 3.693907 4.799846 5.516131 5.289564 47 H 4.007517 4.730845 5.656448 5.989886 5.435206 48 H 2.667807 3.178178 3.938529 4.280685 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374533 0.000000 33 H 2.971437 4.165303 0.000000 34 H 4.434302 4.969835 4.927924 0.000000 35 H 2.796882 7.125154 4.719162 3.514310 0.000000 36 H 7.806057 8.863911 8.517274 5.284339 5.202044 37 H 9.093717 8.522265 9.255420 5.683265 6.805669 38 H 11.009819 9.281893 10.905732 7.064984 8.938915 39 H 9.467047 7.470012 9.522428 5.036771 8.088374 40 H 7.143078 6.522933 7.582659 2.782120 5.628257 41 H 3.371854 5.124205 4.131623 3.185921 4.516427 42 H 3.388285 7.770952 4.647675 6.937098 6.028660 43 H 2.134573 7.861037 3.941258 6.556686 4.534349 44 H 2.800193 5.165191 2.693348 3.631602 2.579419 45 H 4.099315 4.605139 3.798209 2.526670 3.094747 46 H 4.288230 7.320812 6.178278 2.622846 3.062951 47 H 4.441879 8.546474 6.759169 3.892479 2.514694 48 H 3.111370 7.776523 5.647441 3.724597 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304499 0.000000 38 H 4.709026 2.464097 0.000000 39 H 6.294605 4.960210 4.302439 0.000000 40 H 4.753926 4.298273 4.959765 2.479108 0.000000 41 H 8.256805 8.866043 10.171221 7.448380 5.535026 42 H 11.070799 12.231071 13.937422 11.670308 9.564919 43 H 9.656355 11.097737 13.092226 11.580606 9.260373 44 H 5.955235 7.009373 8.973244 8.261371 6.070373 45 H 4.829226 5.475305 7.278071 6.601151 4.538552 46 H 5.804299 6.860698 8.437866 6.353019 4.008978 47 H 5.388525 6.968602 8.867221 7.527345 5.132961 48 H 6.710720 8.105312 9.917963 8.070486 5.680436 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522396 6.479081 6.126362 4.755356 4.377986 47 H 4.895802 6.910307 6.019843 4.914840 4.848757 48 H 3.518345 5.183176 4.621489 4.442039 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865274592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000054 -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3480 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2791 2672. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000179 -0.000002830 -0.000001164 2 9 -0.000001029 -0.000001314 -0.000000252 3 9 0.000000983 0.000002826 0.000000908 4 8 0.000000435 0.000000892 0.000000257 5 7 -0.000002073 0.000000683 0.000000811 6 7 -0.000002053 0.000001530 0.000001251 7 7 -0.000002844 0.000002087 0.000001608 8 7 0.000000606 -0.000001067 -0.000000702 9 7 0.000001320 0.000001216 0.000000183 10 6 -0.000002566 0.000002189 0.000001616 11 6 -0.000002464 0.000001143 0.000001115 12 6 -0.000001384 -0.000000276 0.000000246 13 6 -0.000000069 -0.000000000 0.000000089 14 6 0.000000514 -0.000001152 -0.000000553 15 6 0.000001861 -0.000000894 -0.000000860 16 6 0.000000309 -0.000001415 -0.000000766 17 6 0.000000140 -0.000002497 -0.000001096 18 6 0.000000391 -0.000001484 -0.000000613 19 6 0.000000895 0.000000975 -0.000000212 20 6 0.000000636 -0.000000880 -0.000000523 21 6 0.000000184 -0.000001451 -0.000000560 22 6 0.000000531 -0.000000932 -0.000000512 23 6 0.000001086 0.000000158 -0.000000048 24 6 0.000001368 0.000000734 0.000000109 25 6 0.000001299 0.000000215 -0.000000269 26 6 -0.000000052 0.000000352 0.000000210 27 6 0.000000542 0.000001443 0.000000408 28 6 0.000000492 0.000001830 0.000000537 29 6 0.000000038 0.000001106 0.000000500 30 6 -0.000000413 0.000000059 0.000000084 31 6 -0.000000479 -0.000000244 -0.000000033 32 1 -0.000002780 0.000002910 0.000001950 33 1 -0.000002559 0.000000762 0.000000999 34 1 0.000000481 0.000000522 0.000000055 35 1 0.000000093 -0.000001759 -0.000000750 36 1 0.000000065 -0.000003201 -0.000001321 37 1 -0.000000277 -0.000002216 -0.000000842 38 1 0.000000034 -0.000001241 -0.000000551 39 1 0.000001808 0.000001602 0.000000129 40 1 0.000001520 0.000000605 -0.000000197 41 1 0.000000849 0.000001982 0.000000593 42 1 0.000000095 0.000001432 0.000000575 43 1 -0.000000821 -0.000000504 0.000000033 44 1 -0.000001821 -0.000000885 0.000000155 45 1 -0.000001454 -0.000000578 0.000000151 46 1 0.000002214 -0.000000199 -0.000000693 47 1 0.000002259 -0.000001611 -0.000001274 48 1 0.000001908 -0.000000624 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003201 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000060 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -6.82D-12 DEPred=-2.49D-12 R= 2.74D+00 Trust test= 2.74D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.01656576D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86842 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92730 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A59 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-0.00000 2.12317 A78 2.07887 0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 -0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 -0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23918 0.00000 0.00000 0.00003 0.00003 1.23921 D6 -0.88045 -0.00000 0.00000 0.00003 0.00003 -0.88043 D7 -2.97873 0.00000 0.00000 0.00003 0.00003 -2.97870 D8 0.00615 -0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00000 -0.00000 3.08485 D10 -0.00736 0.00000 0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 -0.00000 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0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-6.447522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962940 7.948394 6.665680 2 9 0 -2.010538 10.803469 2.889443 3 9 0 2.351601 9.527640 -0.056460 4 8 0 1.107013 8.410762 4.443523 5 7 0 1.133737 11.171726 5.057058 6 7 0 2.183316 10.902758 5.859239 7 7 0 2.699736 12.558036 4.411427 8 7 0 -0.483229 7.355960 6.490846 9 7 0 3.712817 4.223666 12.038428 10 6 0 3.095119 11.758200 5.437194 11 6 0 1.460161 12.154693 4.198878 12 6 0 -0.086832 10.393324 5.138218 13 6 0 -0.044894 9.172991 4.183265 14 6 0 -1.330321 8.308392 4.366563 15 6 0 -1.303909 7.079799 3.447415 16 6 0 -1.463443 7.861296 5.799198 17 6 0 -2.194595 7.256487 8.036343 18 6 0 -0.876031 7.013206 7.769902 19 6 0 2.938062 4.697125 11.319797 20 6 0 0.107409 6.424092 8.696808 21 6 0 -0.143049 6.371254 10.074296 22 6 0 0.779552 5.802767 10.938205 23 6 0 1.975692 5.284836 10.427225 24 6 0 2.242329 5.339638 9.054878 25 6 0 1.310075 5.907216 8.199054 26 6 0 0.061694 9.664237 2.744579 27 6 0 1.175947 9.352368 1.966559 28 6 0 1.266829 9.841248 0.672427 29 6 0 0.287973 10.639825 0.103551 30 6 0 -0.828563 10.956967 0.870722 31 6 0 -0.919295 10.467333 2.162857 32 1 0 4.075975 11.811386 5.887875 33 1 0 0.771402 12.538892 3.458826 34 1 0 0.972246 7.973988 5.304248 35 1 0 -2.195425 8.928844 4.119153 36 1 0 -2.751071 7.052237 8.938989 37 1 0 -1.057143 6.791627 10.479512 38 1 0 0.584290 5.765003 12.003816 39 1 0 3.171248 4.936912 8.667216 40 1 0 1.505690 5.947109 7.133793 41 1 0 1.965957 8.735313 2.374572 42 1 0 0.401516 11.001087 -0.911397 43 1 0 -1.627589 11.577853 0.483134 44 1 0 -0.935388 11.038219 4.904190 45 1 0 -0.170942 10.053486 6.171980 46 1 0 -0.416170 6.479063 3.656011 47 1 0 -2.191943 6.465888 3.611687 48 1 0 -1.283437 7.386398 2.399234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828922 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660074 4.226031 4.800652 0.000000 5 N 5.455300 3.836748 5.507656 2.828438 0.000000 6 N 5.988537 5.139840 6.075752 3.061491 1.348130 7 N 7.641751 5.251821 5.409853 4.442711 2.188846 8 N 2.555487 5.214221 7.457860 2.798751 4.385248 9 N 9.343755 12.639404 13.276722 9.055637 10.181685 10 C 7.261122 5.785350 5.975654 4.018120 2.082180 11 C 6.583455 3.947933 5.079761 3.768499 1.345083 12 C 4.072201 2.987616 5.803450 2.416282 1.449926 13 C 4.022066 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882707 2.440697 3.840188 15 C 3.723449 3.830976 5.624217 2.928521 5.027617 16 C 1.734032 4.174011 7.184706 2.957535 4.272595 17 C 1.716917 6.253441 9.556123 5.014112 5.939952 18 C 2.539502 6.282681 8.831303 4.117089 5.356489 19 C 8.188612 11.525925 12.373238 8.026642 9.186835 20 C 3.984472 7.575627 9.554481 4.799635 6.069692 21 C 4.696575 8.646048 10.900379 6.117831 7.060268 22 C 6.071608 9.877965 11.714464 7.006409 7.971139 23 C 6.755283 10.156943 11.315933 6.806666 8.012680 24 C 6.293544 9.271080 10.028349 5.655558 7.157150 25 C 4.977580 7.949323 9.074457 4.518074 6.133376 26 C 5.240951 2.369173 3.620518 2.355908 2.961310 27 C 6.417419 3.620924 2.346378 2.650797 3.586506 28 C 7.575813 4.072120 1.344007 4.036459 4.583980 29 C 7.802165 3.615401 2.349706 4.947212 5.053263 30 C 6.869397 2.344325 3.607781 4.795260 4.628407 31 C 5.549501 1.353413 4.062899 3.679245 3.617667 32 H 8.066847 6.859456 6.597278 4.739740 3.123489 33 H 6.730668 3.327924 4.891002 4.257196 2.134192 34 H 4.164113 4.768044 5.749230 0.974567 3.211341 35 H 2.834637 2.249575 6.202398 3.358529 4.122318 36 H 2.452737 7.156615 10.634049 6.077797 6.865225 37 H 4.417634 8.637881 11.406665 6.613497 7.306725 38 H 6.770948 10.732710 12.756609 8.026912 8.819977 39 H 7.120634 9.728826 9.891872 5.845364 7.487162 40 H 4.918630 7.345924 8.076850 3.669616 5.634518 41 H 6.582316 4.511638 2.585811 2.263554 3.718122 42 H 8.834626 4.505934 2.589362 5.990216 6.015623 43 H 7.292463 2.556686 4.508712 5.761354 5.358232 44 H 4.094000 2.295705 6.139560 3.359635 2.079056 45 H 3.531346 3.836879 6.740415 2.705416 2.048341 46 H 4.207502 4.672271 5.544080 2.582968 5.136753 47 H 3.481255 4.401040 6.593438 3.918877 5.940889 48 H 4.619430 3.527798 4.881481 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482094 6.443357 0.000000 9 N 9.226701 11.342804 7.628481 0.000000 10 C 1.319579 1.359508 5.770137 10.036287 0.000000 11 C 2.201611 1.320761 5.661954 11.376915 2.088952 12 C 2.435769 3.602661 3.348479 10.005744 3.475211 13 C 3.281144 4.363896 2.969624 10.015977 4.256211 14 C 4.615676 5.856863 2.477352 10.048669 5.712438 15 C 5.708997 6.853435 3.164214 10.350388 6.722953 16 C 4.748995 6.427856 1.301753 8.885607 6.008111 17 C 6.099277 8.074708 2.308079 7.753207 7.416338 18 C 5.304607 7.403418 1.381216 6.859984 6.612604 19 C 8.300435 10.467869 6.487942 1.157947 9.191761 20 C 5.693825 7.918959 2.466475 5.385840 6.928507 21 C 6.611596 8.855833 3.731820 4.830907 7.810739 22 C 7.333237 9.587471 4.877092 3.508290 8.431498 23 C 7.243663 9.466441 5.082413 2.596086 8.249726 24 C 6.415910 8.595122 4.250703 3.508461 7.417064 25 C 5.585045 7.778862 2.869281 4.832008 6.711801 26 C 3.966903 4.255786 4.433916 11.371286 4.564704 27 C 4.309461 4.309944 5.216099 11.583688 4.638594 28 C 5.373060 4.838830 6.564554 12.912245 5.451637 29 C 6.065427 5.296596 7.223300 13.976335 6.130136 30 C 5.827491 5.248705 6.683734 13.808661 6.073707 31 C 4.845517 4.745998 5.348111 12.568482 5.338833 32 H 2.099663 2.152073 6.403182 9.774184 1.080750 33 H 3.229925 2.150881 6.134332 12.304652 3.150092 34 H 3.217515 4.979443 1.976962 8.180759 4.341029 35 H 5.108582 6.100742 3.321221 10.943534 6.142666 36 H 6.975640 8.973513 3.350934 7.706438 8.281703 37 H 6.982041 9.175362 4.069067 5.637124 8.205675 38 H 8.167572 10.405036 5.836401 3.487779 9.238138 39 H 6.667238 8.741601 4.893218 3.488135 7.547769 40 H 5.161601 7.248543 2.520721 5.647753 6.258875 41 H 4.109497 4.393225 4.984460 10.807247 4.448877 42 H 7.001857 6.003196 8.298370 14.986531 6.937818 43 H 6.624293 5.926043 7.431457 14.701321 6.846839 44 H 3.264473 3.970741 4.034967 10.906021 4.128856 45 H 2.522222 4.196798 2.734199 9.137045 3.756743 46 H 5.583961 6.872659 2.968120 9.612506 6.585670 47 H 6.624213 7.853813 3.464317 10.531084 7.700264 48 H 6.029495 6.830844 4.169239 11.308381 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525464 0.000000 13 C 3.340057 1.550131 0.000000 14 C 4.754885 2.547284 1.559952 0.000000 15 C 5.827463 3.914017 2.551087 1.534592 0.000000 16 C 5.435231 2.956877 2.518743 1.506672 2.483359 17 C 7.216356 4.762514 4.810447 3.914174 4.677905 18 C 6.681683 4.355892 4.268421 3.669687 4.344123 19 C 10.416669 8.933565 8.936525 8.922321 9.254504 20 C 7.409527 5.334426 5.286938 4.936464 5.475207 21 C 8.398748 6.367501 6.524079 6.143316 6.764997 22 C 9.285942 7.447394 7.593901 7.342765 7.879312 23 C 9.287250 7.637031 7.628076 7.536792 7.918044 24 C 8.404612 6.804775 6.607465 6.599821 6.859126 25 C 7.419899 5.607605 5.350494 5.236920 5.548508 26 C 3.205162 2.506618 1.523976 2.531176 3.006355 27 C 3.594029 3.568980 2.537009 3.623711 3.675213 28 C 4.221997 4.698987 3.806990 4.768803 4.683466 29 C 4.521123 5.054612 4.348157 5.121301 5.137051 30 C 4.213007 4.367994 3.843130 4.414477 4.679501 31 C 3.557299 3.090509 2.553811 3.112280 3.643268 32 H 3.132580 4.461149 5.181543 6.619169 7.568812 33 H 1.081515 2.856638 3.538424 4.810234 5.840269 34 H 4.351804 2.646205 1.931006 2.508564 3.070550 35 H 4.876039 2.762129 2.165294 1.092966 2.159861 36 H 8.138684 5.718994 5.868381 4.950105 5.679122 37 H 8.633983 6.514841 6.807222 6.304233 7.042324 38 H 10.124838 8.307117 8.554021 8.274189 8.860360 39 H 8.659690 7.269206 6.956562 7.080016 7.201758 40 H 6.866578 5.127111 4.638560 4.612611 4.771395 41 H 3.908463 3.821084 2.739792 3.875015 3.818867 42 H 5.344759 6.099648 5.431096 6.173065 6.106081 43 H 4.865562 5.044487 4.688204 5.085151 5.396686 44 H 2.735440 1.091195 2.189016 2.810155 4.234040 45 H 3.311902 1.091434 2.178565 2.765690 4.189234 46 H 6.002340 4.198432 2.770034 2.164948 1.092005 47 H 6.785658 4.710259 3.502132 2.169574 1.092006 48 H 5.788150 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474234 4.227893 0.000000 21 C 4.715943 3.024191 2.501919 3.721186 1.401069 22 C 5.973103 4.402233 3.774157 2.455041 2.421091 23 C 6.315412 5.195673 4.263913 1.438139 2.789754 24 C 5.539942 4.939436 3.765125 2.454939 2.421186 25 C 4.155736 3.758952 2.487257 3.722055 1.400473 26 C 3.861003 6.236254 5.758573 10.318917 6.777143 27 C 4.886594 7.252278 6.584913 10.595253 7.417063 28 C 6.136643 8.537547 7.934975 11.942425 8.798404 29 C 6.574806 8.974369 8.560386 12.966989 9.573352 30 C 5.854582 8.179591 7.946960 12.749754 9.092338 31 C 4.506718 6.814232 6.585729 11.490172 7.752060 32 H 6.804134 8.042579 7.147512 9.022934 7.256898 33 H 5.687862 7.593062 7.199487 11.312939 8.078869 34 H 2.488022 4.243587 3.227797 7.126646 3.828784 35 H 2.120851 4.259243 4.328792 9.803540 5.703661 36 H 3.488675 1.079887 2.209992 6.601593 2.936686 37 H 4.818154 2.734771 2.724681 4.588538 2.160856 38 H 6.861846 5.068291 4.649363 2.673666 3.405601 39 H 6.185298 5.879686 4.636447 2.673585 3.405832 40 H 3.776374 4.027552 2.685850 4.597475 2.150748 41 H 4.924709 7.180026 6.336571 9.862504 6.983310 42 H 7.639925 10.041109 9.638479 13.992002 10.646736 43 H 6.488473 8.720474 8.631213 13.624348 9.850681 44 H 3.342563 5.069268 4.941311 9.816980 6.063130 45 H 2.572008 3.923547 3.506252 8.053355 4.429981 46 H 2.756918 4.791084 4.173832 8.553350 5.068214 47 H 2.695011 4.494734 4.395672 9.426581 5.580970 48 H 3.437686 5.711749 5.399011 10.228865 6.520730 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386967 0.000000 26 C 8.038060 9.086351 9.047961 7.954697 6.739805 27 C 8.738546 9.656460 9.421638 8.214831 7.122574 28 C 10.120462 11.042327 10.789785 9.564601 8.492856 29 C 10.854595 11.875542 11.751703 10.584788 9.432892 30 C 10.305554 11.423923 11.461398 10.390629 9.153044 31 C 8.942667 10.082212 10.175412 9.153638 7.886726 32 H 8.057377 8.513269 8.222697 7.434763 6.917440 33 H 9.090677 10.065612 10.130657 9.236270 8.169398 34 H 5.154221 6.040927 5.872251 4.756063 3.572895 35 H 6.798326 8.069840 8.394568 7.545690 6.169632 36 H 2.924797 4.245390 5.261258 5.280196 4.283864 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326009 9.129250 8.760770 7.498899 6.507911 42 H 11.933875 12.945212 12.795230 11.608930 10.477277 43 H 11.013761 12.184189 12.307341 11.285672 10.016059 44 H 7.009875 8.170698 8.489977 7.733041 6.498110 45 H 5.365415 6.456698 6.742044 6.029539 4.847061 46 H 6.424998 7.410633 7.279871 6.124841 4.893483 47 H 6.780283 7.933939 8.075619 7.110523 5.798292 48 H 7.825444 8.926244 8.915555 7.804989 6.523205 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718916 2.393321 1.384769 32 H 5.532179 5.462019 6.242887 7.012839 7.067980 33 H 3.045894 3.541815 3.909828 3.885618 3.429381 34 H 3.199680 3.616849 5.002720 5.884060 5.638903 35 H 2.743145 4.022335 4.969870 5.021929 4.066189 36 H 7.287312 8.326275 9.605112 10.008573 9.167327 37 H 8.326637 9.165940 10.529956 11.148028 10.475264 38 H 10.060348 10.675475 12.061593 12.863436 12.365210 39 H 8.191127 8.268995 9.570579 10.685170 10.631315 40 H 5.930208 6.197163 7.547889 8.539831 8.353051 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918366 4.970057 4.035700 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693909 4.799849 5.516133 5.289567 47 H 4.007518 4.730845 5.656449 5.989887 5.435207 48 H 2.667807 3.178178 3.938530 4.280687 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374556 0.000000 33 H 2.971422 4.165303 0.000000 34 H 4.434302 4.969848 4.927907 0.000000 35 H 2.796882 7.125158 4.719167 3.514304 0.000000 36 H 7.806040 8.863823 8.517240 5.284322 5.202040 37 H 9.093766 8.522325 9.255521 5.683287 6.805700 38 H 11.009866 9.281990 10.905844 7.065008 8.938938 39 H 9.467037 7.470051 9.522431 5.036764 8.088361 40 H 7.143052 6.522915 7.582622 2.782092 5.628237 41 H 3.371854 5.124227 4.131560 3.185919 4.516427 42 H 3.388285 7.770993 4.647635 6.937097 6.028659 43 H 2.134574 7.861069 3.941256 6.556686 4.534349 44 H 2.800193 5.165190 2.693367 3.631615 2.579427 45 H 4.099314 4.605131 3.798218 2.526687 3.094746 46 H 4.288233 7.320810 6.178247 2.622820 3.062951 47 H 4.441881 8.546472 6.759153 3.892457 2.514694 48 H 3.111372 7.776531 5.647415 3.724577 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304457 0.000000 38 H 4.709010 2.464095 0.000000 39 H 6.294627 4.960209 4.302439 0.000000 40 H 4.753951 4.298274 4.959764 2.479107 0.000000 41 H 8.256796 8.866065 10.171238 7.448352 5.534990 42 H 11.070788 12.231111 13.937457 11.670282 9.564883 43 H 9.656340 11.097791 13.092278 11.580593 9.260345 44 H 5.955196 7.009464 8.973345 8.261403 6.070370 45 H 4.829172 5.475391 7.278171 6.601194 4.538558 46 H 5.804322 6.860664 8.437811 6.352951 4.008927 47 H 5.388560 6.968566 8.867161 7.527282 5.132919 48 H 6.710739 8.105298 9.917929 8.070428 5.680390 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528763 0.000000 44 H 4.485550 5.967391 4.507337 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522397 6.479084 6.126365 4.755359 4.377983 47 H 4.895802 6.910308 6.019844 4.914846 4.848753 48 H 3.518344 5.183178 4.621491 4.442043 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358670 0.0722451 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8863854132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000118 0.000018 -0.000006 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3125 1667. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2350 1317. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000024 -0.000002962 -0.000001262 2 9 -0.000000973 -0.000001278 -0.000000295 3 9 0.000000986 0.000002828 0.000000846 4 8 0.000000495 0.000000820 0.000000194 5 7 -0.000002037 0.000000824 0.000000745 6 7 -0.000002000 0.000001241 0.000000986 7 7 -0.000002966 0.000002033 0.000001776 8 7 0.000000618 -0.000000782 -0.000000218 9 7 0.000001216 0.000001372 0.000000103 10 6 -0.000002479 0.000002405 0.000001556 11 6 -0.000002653 0.000001064 0.000001344 12 6 -0.000001178 -0.000000365 0.000000177 13 6 -0.000000368 0.000000011 0.000000084 14 6 0.000000857 -0.000000839 -0.000000591 15 6 0.000001677 -0.000000897 -0.000000775 16 6 0.000000296 -0.000001773 -0.000000650 17 6 0.000000189 -0.000002666 -0.000001135 18 6 0.000000553 -0.000001444 -0.000000950 19 6 0.000001418 0.000000576 0.000000258 20 6 0.000000544 -0.000000844 -0.000000429 21 6 0.000000241 -0.000001463 -0.000000776 22 6 0.000000293 -0.000000701 -0.000000512 23 6 0.000000884 0.000000283 -0.000000184 24 6 0.000001205 0.000000804 -0.000000320 25 6 0.000001265 0.000000164 -0.000000191 26 6 0.000000050 0.000000399 0.000000042 27 6 0.000000518 0.000001352 0.000000479 28 6 0.000000461 0.000001752 0.000000663 29 6 0.000000119 0.000001195 0.000000360 30 6 -0.000000434 0.000000049 0.000000212 31 6 -0.000000545 -0.000000279 0.000000014 32 1 -0.000002730 0.000002884 0.000001951 33 1 -0.000002500 0.000000826 0.000001012 34 1 0.000000452 0.000000557 0.000000086 35 1 0.000000112 -0.000001677 -0.000000737 36 1 0.000000064 -0.000003241 -0.000001295 37 1 -0.000000243 -0.000002160 -0.000000817 38 1 0.000000099 -0.000001205 -0.000000480 39 1 0.000001843 0.000001540 0.000000169 40 1 0.000001488 0.000000540 -0.000000179 41 1 0.000000806 0.000001995 0.000000586 42 1 0.000000114 0.000001445 0.000000568 43 1 -0.000000839 -0.000000466 0.000000045 44 1 -0.000001896 -0.000000874 0.000000085 45 1 -0.000001474 -0.000000558 0.000000246 46 1 0.000002260 -0.000000189 -0.000000689 47 1 0.000002235 -0.000001648 -0.000001277 48 1 0.000001932 -0.000000646 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003241 RMS 0.000001230 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 0.000000071 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= -3.18D-12 DEPred=-6.45D-11 R= 4.94D-02 Trust test= 4.94D-02 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.12740668D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53140 0.46860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 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2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86842 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 -0.00000 0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 -0.00000 0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -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 0.000123 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.221936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962956 7.948341 6.665658 2 9 0 -2.010530 10.803482 2.889458 3 9 0 2.351593 9.527648 -0.056464 4 8 0 1.107009 8.410742 4.443512 5 7 0 1.133749 11.171706 5.057065 6 7 0 2.183337 10.902722 5.859228 7 7 0 2.699740 12.558028 4.411443 8 7 0 -0.483231 7.355958 6.490842 9 7 0 3.712831 4.223729 12.038448 10 6 0 3.095135 11.758172 5.437189 11 6 0 1.460162 12.154689 4.198901 12 6 0 -0.086822 10.393306 5.138225 13 6 0 -0.044894 9.172981 4.183263 14 6 0 -1.330326 8.308389 4.366557 15 6 0 -1.303924 7.079803 3.447399 16 6 0 -1.463449 7.861280 5.799189 17 6 0 -2.194609 7.256441 8.036323 18 6 0 -0.876037 7.013189 7.769892 19 6 0 2.938072 4.697173 11.319811 20 6 0 0.107406 6.424091 8.696804 21 6 0 -0.143046 6.371279 10.074294 22 6 0 0.779560 5.802809 10.938209 23 6 0 1.975697 5.284867 10.427232 24 6 0 2.242327 5.339642 9.054883 25 6 0 1.310070 5.907205 8.199054 26 6 0 0.061694 9.664238 2.744580 27 6 0 1.175943 9.352367 1.966556 28 6 0 1.266826 9.841257 0.672427 29 6 0 0.287974 10.639845 0.103560 30 6 0 -0.828559 10.956988 0.870736 31 6 0 -0.919291 10.467345 2.162867 32 1 0 4.075997 11.811348 5.887860 33 1 0 0.771395 12.538904 3.458864 34 1 0 0.972245 7.973971 5.304239 35 1 0 -2.195426 8.928849 4.119154 36 1 0 -2.751088 7.052172 8.938964 37 1 0 -1.057136 6.791662 10.479506 38 1 0 0.584305 5.765066 12.003822 39 1 0 3.171244 4.936909 8.667224 40 1 0 1.505679 5.947079 7.133791 41 1 0 1.965950 8.735303 2.374562 42 1 0 0.401518 11.001115 -0.911386 43 1 0 -1.627581 11.577884 0.483155 44 1 0 -0.935377 11.038207 4.904206 45 1 0 -0.170929 10.053461 6.171985 46 1 0 -0.416189 6.479060 3.655988 47 1 0 -2.191963 6.465896 3.611668 48 1 0 -1.283453 7.386410 2.399220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828937 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660082 4.226031 4.800651 0.000000 5 N 5.455331 3.836743 5.507654 2.828442 0.000000 6 N 5.988574 5.139835 6.075735 3.061486 1.348130 7 N 7.641781 5.251811 5.409862 4.442724 2.188846 8 N 2.555487 5.214214 7.457860 2.798748 4.385233 9 N 9.343754 12.639384 13.276725 9.055630 10.181638 10 C 7.261158 5.785342 5.975644 4.018125 2.082180 11 C 6.583482 3.947924 5.079777 3.768513 1.345083 12 C 4.072229 2.987616 5.803450 2.416283 1.449926 13 C 4.022078 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723431 3.830976 5.624217 2.928522 5.027618 16 C 1.734033 4.174013 7.184707 2.957537 4.272599 17 C 1.716917 6.253447 9.556126 5.014118 5.939969 18 C 2.539502 6.282677 8.831305 4.117090 5.356485 19 C 8.188612 11.525907 12.373241 8.026635 9.186792 20 C 3.984472 7.575618 9.554483 4.799634 6.069673 21 C 4.696575 8.646027 10.900374 6.117822 7.060232 22 C 6.071608 9.877942 11.714460 7.006400 7.971095 23 C 6.755282 10.156927 11.315935 6.806660 8.012643 24 C 6.293543 9.271074 10.028359 5.655559 7.157126 25 C 4.977578 7.949322 9.074467 4.518077 6.133363 26 C 5.240960 2.369173 3.620518 2.355908 2.961308 27 C 6.417424 3.620924 2.346378 2.650796 3.586505 28 C 7.575817 4.072120 1.344007 4.036458 4.583978 29 C 7.802171 3.615401 2.349706 4.947211 5.053258 30 C 6.869405 2.344325 3.607781 4.795260 4.628401 31 C 5.549511 1.353413 4.062899 3.679246 3.617662 32 H 8.066886 6.859447 6.597260 4.739742 3.123490 33 H 6.730689 3.327915 4.891035 4.257216 2.134192 34 H 4.164123 4.768044 5.749231 0.974567 3.211337 35 H 2.834639 2.249576 6.202397 3.358529 4.122316 36 H 2.452738 7.156624 10.634052 6.077805 6.865249 37 H 4.417634 8.637852 11.406653 6.613484 7.306684 38 H 6.770948 10.732681 12.756600 8.026899 8.819925 39 H 7.120632 9.728826 9.891889 5.845369 7.487145 40 H 4.918627 7.345933 8.076869 3.669628 5.634522 41 H 6.582320 4.511638 2.585811 2.263553 3.718123 42 H 8.834631 4.505934 2.589361 5.990215 6.015618 43 H 7.292472 2.556686 4.508712 5.761354 5.358225 44 H 4.094028 2.295704 6.139561 3.359635 2.079055 45 H 3.531382 3.836880 6.740415 2.705416 2.048341 46 H 4.207484 4.672271 5.544079 2.582968 5.136755 47 H 3.481225 4.401040 6.593437 3.918878 5.940889 48 H 4.619414 3.527798 4.881481 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482081 6.443348 0.000000 9 N 9.226649 11.342755 7.628481 0.000000 10 C 1.319579 1.359508 5.770127 10.036234 0.000000 11 C 2.201611 1.320761 5.661942 11.376869 2.088952 12 C 2.435769 3.602661 3.348462 10.005705 3.475211 13 C 3.281140 4.363901 2.969617 10.015963 4.256211 14 C 4.615675 5.856866 2.477353 10.048671 5.712439 15 C 5.708994 6.853441 3.164229 10.350416 6.722955 16 C 4.749002 6.427863 1.301753 8.885607 6.008120 17 C 6.099304 8.074728 2.308079 7.753205 7.416365 18 C 5.304608 7.403418 1.381215 6.859983 6.612607 19 C 8.300387 10.467826 6.487942 1.157947 9.191714 20 C 5.693809 7.918945 2.466475 5.385839 6.928494 21 C 6.611566 8.855798 3.731815 4.830907 7.810708 22 C 7.333195 9.587427 4.877088 3.508290 8.431457 23 C 7.243623 9.466405 5.082412 2.596086 8.249688 24 C 6.415882 8.595106 4.250706 3.508462 7.417042 25 C 5.585030 7.778857 2.869286 4.832008 6.711793 26 C 3.966893 4.255789 4.433912 11.371276 4.564698 27 C 4.309448 4.309953 5.216097 11.583684 4.638587 28 C 5.373044 4.838835 6.564553 12.912242 5.451627 29 C 6.065412 5.296593 7.223298 13.976328 6.130123 30 C 5.827479 5.248698 6.683731 13.808649 6.073694 31 C 4.845507 4.745992 5.348107 12.568468 5.338824 32 H 2.099663 2.152073 6.403174 9.774128 1.080750 33 H 3.229925 2.150880 6.134321 12.304610 3.150092 34 H 3.217505 4.979448 1.976961 8.180752 4.341027 35 H 5.108580 6.100740 3.321219 10.943531 6.142664 36 H 6.975675 8.973539 3.350934 7.706435 8.281738 37 H 6.982009 9.175319 4.069059 5.637124 8.205641 38 H 8.167524 10.404980 5.836396 3.487778 9.238087 39 H 6.667213 8.741593 4.893223 3.488135 7.547751 40 H 5.161601 7.248558 2.520731 5.647753 6.258884 41 H 4.109484 4.393240 4.984460 10.807247 4.448874 42 H 7.001841 6.003192 8.298369 14.986526 6.937803 43 H 6.624282 5.926031 7.431453 14.701306 6.846825 44 H 3.264475 3.970736 4.034948 10.905978 4.128856 45 H 2.522227 4.196797 2.734177 9.136999 3.756746 46 H 5.583958 6.872669 2.968138 9.612542 6.585674 47 H 6.624212 7.853818 3.464335 10.531121 7.700267 48 H 6.029489 6.830850 4.169251 11.308409 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827469 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956879 2.518744 1.506673 2.483358 17 C 7.216370 4.762526 4.810453 3.914174 4.677899 18 C 6.681679 4.355884 4.268419 3.669688 4.344130 19 C 10.416628 8.933528 8.936512 8.922322 9.254530 20 C 7.409510 5.334405 5.286931 4.936465 5.475223 21 C 8.398711 6.367467 6.524063 6.143312 6.765011 22 C 9.285897 7.447355 7.593884 7.342762 7.879331 23 C 9.287214 7.636998 7.628064 7.536794 7.918067 24 C 8.404595 6.804753 6.607461 6.599826 6.859150 25 C 7.419893 5.607591 5.350494 5.236927 5.548529 26 C 3.205169 2.506618 1.523976 2.531176 3.006355 27 C 3.594044 3.568980 2.537009 3.623711 3.675212 28 C 4.222009 4.698986 3.806990 4.768802 4.683466 29 C 4.521127 5.054612 4.348157 5.121301 5.137052 30 C 4.213005 4.367994 3.843130 4.414477 4.679501 31 C 3.557297 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181542 6.619169 7.568812 33 H 1.081515 2.856638 3.538435 4.810238 5.840279 34 H 4.351809 2.646198 1.931005 2.508568 3.070560 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138704 5.719012 5.868389 4.950106 5.679113 37 H 8.633936 6.514801 6.807201 6.304224 7.042334 38 H 10.124782 8.307072 8.554000 8.274184 8.860379 39 H 8.659681 7.269189 6.956562 7.080025 7.201785 40 H 6.866591 5.127112 4.638570 4.612623 4.771417 41 H 3.908482 3.821084 2.739791 3.875014 3.818866 42 H 5.344763 6.099647 5.431097 6.173065 6.106081 43 H 4.865556 5.044486 4.688204 5.085152 5.396687 44 H 2.735433 1.091195 2.189015 2.810152 4.234037 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002351 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758948 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758572 10.318908 6.777139 27 C 4.886595 7.252282 6.584913 10.595250 7.417062 28 C 6.136644 8.537550 7.934975 11.942422 8.798403 29 C 6.574808 8.974372 8.560385 12.966983 9.573350 30 C 5.854583 8.179595 7.946959 12.749743 9.092333 31 C 4.506720 6.814237 6.585726 11.490159 7.752054 32 H 6.804143 8.042609 7.147518 9.022885 7.256887 33 H 5.687866 7.593070 7.199480 11.312900 8.078851 34 H 2.488027 4.243594 3.227800 7.126639 3.828782 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818147 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673665 3.405600 39 H 6.185302 5.879681 4.636446 2.673585 3.405832 40 H 3.776380 4.027545 2.685849 4.597475 2.150748 41 H 4.924710 7.180029 6.336573 9.862504 6.983311 42 H 7.639927 10.041113 9.638479 13.991996 10.646735 43 H 6.488475 8.720478 8.631210 13.624334 9.850675 44 H 3.342562 5.069277 4.941300 9.816940 6.063107 45 H 2.572012 3.923564 3.506243 8.053311 4.429956 46 H 2.756918 4.791078 4.173842 8.553384 5.068235 47 H 2.695009 4.494723 4.395681 9.426617 5.580990 48 H 3.437686 5.711744 5.399018 10.228891 6.520744 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038046 9.086337 9.047952 7.954697 6.739808 27 C 8.738537 9.656451 9.421635 8.214835 7.122581 28 C 10.120453 11.042318 10.789783 9.564607 8.492864 29 C 10.854582 11.875529 11.751698 10.584792 9.432899 30 C 10.305538 11.423906 11.461389 10.390629 9.153047 31 C 8.942650 10.082193 10.175400 9.153636 7.886728 32 H 8.057350 8.513229 8.222659 7.434739 6.917432 33 H 9.090638 10.065567 10.130624 9.236256 8.169393 34 H 5.154213 6.040918 5.872245 4.756062 3.572898 35 H 6.798317 8.069831 8.394565 7.545692 6.169636 36 H 2.924803 4.245393 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129244 8.760771 7.498906 6.507920 42 H 11.933863 12.945200 12.795225 11.608935 10.477284 43 H 11.013742 12.184169 12.307329 11.285671 10.016061 44 H 7.009837 8.170655 8.489941 7.733018 6.498094 45 H 5.365375 6.456653 6.742004 6.029510 4.847040 46 H 6.425019 7.410660 7.279902 6.124872 4.893510 47 H 6.780306 7.933967 8.075651 7.110553 5.798316 48 H 7.825457 8.926262 8.915577 7.805013 6.523226 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532171 5.462007 6.242871 7.012821 7.067965 33 H 3.045912 3.541844 3.909857 3.885638 3.429390 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066189 36 H 7.287319 8.326280 9.605116 10.008579 9.167333 37 H 8.326617 9.165925 10.529940 11.148009 10.475240 38 H 10.060329 10.675462 12.061579 12.863418 12.365187 39 H 8.191133 8.269006 9.570592 10.685180 10.631322 40 H 5.930222 6.197179 7.547907 8.539848 8.353066 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970058 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693909 4.799848 5.516133 5.289567 47 H 4.007518 4.730845 5.656449 5.989888 5.435208 48 H 2.667808 3.178178 3.938530 4.280687 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969844 4.927916 0.000000 35 H 2.796882 7.125157 4.719164 3.514307 0.000000 36 H 7.806047 8.863863 8.517253 5.284329 5.202042 37 H 9.093742 8.522295 9.255470 5.683277 6.805685 38 H 11.009842 9.281941 10.905787 7.064996 8.938927 39 H 9.467041 7.470031 9.522427 5.036767 8.088367 40 H 7.143064 6.522923 7.582638 2.782104 5.628246 41 H 3.371854 5.124218 4.131592 3.185920 4.516427 42 H 3.388285 7.770972 4.647654 6.937097 6.028659 43 H 2.134573 7.861052 3.941256 6.556686 4.534349 44 H 2.800193 5.165190 2.693358 3.631609 2.579423 45 H 4.099314 4.605135 3.798214 2.526679 3.094746 46 H 4.288232 7.320812 6.178262 2.622831 3.062951 47 H 4.441881 8.546474 6.759161 3.892466 2.514694 48 H 3.111372 7.776528 5.647428 3.724585 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304476 0.000000 38 H 4.709017 2.464096 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753939 4.298274 4.959764 2.479107 0.000000 41 H 8.256800 8.866054 10.171229 7.448365 5.535007 42 H 11.070793 12.231091 13.937439 11.670294 9.564900 43 H 9.656347 11.097764 13.092252 11.580599 9.260358 44 H 5.955212 7.009418 8.973294 8.261385 6.070369 45 H 4.829195 5.475348 7.278120 6.601170 4.538552 46 H 5.804312 6.860681 8.437838 6.352984 4.008952 47 H 5.388545 6.968584 8.867191 7.527313 5.132940 48 H 6.710731 8.105305 9.917946 8.070456 5.680413 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967392 4.507337 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479084 6.126364 4.755357 4.377984 47 H 4.895802 6.910309 6.019845 4.914843 4.848755 48 H 3.518344 5.183178 4.621492 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865383426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000058 -0.000009 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3593 3348. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1109 590. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000253 -0.000002894 -0.000001174 2 9 -0.000001045 -0.000001300 -0.000000256 3 9 0.000001032 0.000002820 0.000000858 4 8 0.000000405 0.000000823 0.000000288 5 7 -0.000002061 0.000000720 0.000000813 6 7 -0.000001985 0.000001491 0.000001273 7 7 -0.000002829 0.000002073 0.000001608 8 7 0.000000550 -0.000000895 -0.000000839 9 7 0.000001191 0.000001276 0.000000064 10 6 -0.000002595 0.000002209 0.000001617 11 6 -0.000002504 0.000001174 0.000001100 12 6 -0.000001446 -0.000000328 0.000000253 13 6 -0.000000112 0.000000006 -0.000000014 14 6 0.000000552 -0.000001113 -0.000000523 15 6 0.000001808 -0.000000885 -0.000000862 16 6 0.000000365 -0.000001474 -0.000000756 17 6 0.000000016 -0.000002502 -0.000001057 18 6 0.000000366 -0.000001495 -0.000000573 19 6 0.000001467 0.000000654 0.000000312 20 6 0.000000690 -0.000000917 -0.000000474 21 6 0.000000199 -0.000001400 -0.000000578 22 6 0.000000223 -0.000000802 -0.000000437 23 6 0.000000819 0.000000295 -0.000000222 24 6 0.000001392 0.000000782 -0.000000246 25 6 0.000001242 0.000000202 -0.000000310 26 6 0.000000000 0.000000382 0.000000118 27 6 0.000000403 0.000001474 0.000000519 28 6 0.000000473 0.000001796 0.000000627 29 6 0.000000071 0.000001128 0.000000415 30 6 -0.000000477 0.000000072 0.000000144 31 6 -0.000000315 -0.000000385 0.000000042 32 1 -0.000002791 0.000002915 0.000001952 33 1 -0.000002535 0.000000768 0.000001000 34 1 0.000000522 0.000000571 0.000000038 35 1 0.000000127 -0.000001752 -0.000000727 36 1 0.000000074 -0.000003217 -0.000001327 37 1 -0.000000248 -0.000002231 -0.000000843 38 1 0.000000071 -0.000001265 -0.000000507 39 1 0.000001873 0.000001562 0.000000152 40 1 0.000001525 0.000000601 -0.000000173 41 1 0.000000839 0.000002004 0.000000575 42 1 0.000000096 0.000001437 0.000000557 43 1 -0.000000844 -0.000000489 0.000000015 44 1 -0.000001800 -0.000000899 0.000000162 45 1 -0.000001439 -0.000000531 0.000000142 46 1 0.000002207 -0.000000194 -0.000000703 47 1 0.000002262 -0.000001618 -0.000001282 48 1 0.000001912 -0.000000647 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003217 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000066 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.77D-11 DEPred=-4.22D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-9.66165204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54928 0.45072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 -0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 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-0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D98 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D99 3.13784 -0.00000 0.00000 -0.00000 0.00000 3.13784 D100 0.00420 -0.00000 -0.00000 0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 0.00000 0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 -0.00000 0.00000 0.02611 D103 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 -0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 -0.00000 0.00000 3.13979 D117 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.115004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962949 7.948364 6.665669 2 9 0 -2.010534 10.803476 2.889450 3 9 0 2.351598 9.527643 -0.056462 4 8 0 1.107010 8.410751 4.443517 5 7 0 1.133744 11.171715 5.057061 6 7 0 2.183327 10.902741 5.859235 7 7 0 2.699739 12.558032 4.411436 8 7 0 -0.483230 7.355961 6.490845 9 7 0 3.712825 4.223697 12.038437 10 6 0 3.095127 11.758187 5.437193 11 6 0 1.460163 12.154690 4.198889 12 6 0 -0.086827 10.393315 5.138221 13 6 0 -0.044895 9.172986 4.183264 14 6 0 -1.330324 8.308392 4.366561 15 6 0 -1.303920 7.079803 3.447407 16 6 0 -1.463447 7.861288 5.799194 17 6 0 -2.194603 7.256461 8.036332 18 6 0 -0.876034 7.013197 7.769897 19 6 0 2.938068 4.697149 11.319803 20 6 0 0.107408 6.424092 8.696806 21 6 0 -0.143048 6.371266 10.074295 22 6 0 0.779555 5.802787 10.938207 23 6 0 1.975695 5.284852 10.427228 24 6 0 2.242329 5.339642 9.054880 25 6 0 1.310074 5.907213 8.199054 26 6 0 0.061694 9.664237 2.744579 27 6 0 1.175945 9.352367 1.966558 28 6 0 1.266828 9.841252 0.672427 29 6 0 0.287974 10.639834 0.103555 30 6 0 -0.828560 10.956977 0.870729 31 6 0 -0.919293 10.467338 2.162861 32 1 0 4.075986 11.811369 5.887870 33 1 0 0.771401 12.538896 3.458843 34 1 0 0.972245 7.973980 5.304244 35 1 0 -2.195425 8.928849 4.119155 36 1 0 -2.751080 7.052200 8.938976 37 1 0 -1.057140 6.791642 10.479509 38 1 0 0.584297 5.765032 12.003819 39 1 0 3.171248 4.936914 8.667220 40 1 0 1.505686 5.947098 7.133792 41 1 0 1.965954 8.735307 2.374568 42 1 0 0.401518 11.001100 -0.911392 43 1 0 -1.627584 11.577868 0.483143 44 1 0 -0.935381 11.038214 4.904197 45 1 0 -0.170935 10.053474 6.171983 46 1 0 -0.416183 6.479063 3.655998 47 1 0 -2.191956 6.465894 3.611679 48 1 0 -1.283450 7.386405 2.399227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828933 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660079 4.226031 4.800651 0.000000 5 N 5.455319 3.836746 5.507655 2.828440 0.000000 6 N 5.988559 5.139839 6.075745 3.061490 1.348130 7 N 7.641770 5.251817 5.409859 4.442719 2.188846 8 N 2.555487 5.214218 7.457860 2.798749 4.385239 9 N 9.343755 12.639395 13.276723 9.055634 10.181662 10 C 7.261143 5.785348 5.975651 4.018125 2.082180 11 C 6.583472 3.947929 5.079768 3.768506 1.345083 12 C 4.072219 2.987616 5.803450 2.416282 1.449926 13 C 4.022073 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882708 2.440697 3.840188 15 C 3.723437 3.830974 5.624218 2.928522 5.027618 16 C 1.734032 4.174013 7.184706 2.957536 4.272598 17 C 1.716917 6.253447 9.556125 5.014116 5.939963 18 C 2.539502 6.282680 8.831304 4.117089 5.356488 19 C 8.188612 11.525917 12.373238 8.026639 9.186813 20 C 3.984472 7.575623 9.554481 4.799634 6.069682 21 C 4.696575 8.646039 10.900376 6.117827 7.060251 22 C 6.071608 9.877954 11.714461 7.006404 7.971118 23 C 6.755282 10.156936 11.315933 6.806663 8.012661 24 C 6.293543 9.271076 10.028352 5.655557 7.157136 25 C 4.977579 7.949322 9.074460 4.518074 6.133368 26 C 5.240957 2.369173 3.620518 2.355908 2.961309 27 C 6.417423 3.620924 2.346378 2.650796 3.586505 28 C 7.575816 4.072120 1.344007 4.036458 4.583979 29 C 7.802169 3.615401 2.349706 4.947211 5.053261 30 C 6.869403 2.344325 3.607781 4.795260 4.628405 31 C 5.549508 1.353413 4.062899 3.679245 3.617665 32 H 8.066869 6.859453 6.597272 4.739743 3.123490 33 H 6.730683 3.327920 4.891016 4.257205 2.134192 34 H 4.164119 4.768044 5.749230 0.974567 3.211338 35 H 2.834638 2.249575 6.202399 3.358529 4.122316 36 H 2.452738 7.156623 10.634051 6.077802 6.865240 37 H 4.417634 8.637869 11.406659 6.613491 7.306706 38 H 6.770948 10.732697 12.756604 8.026906 8.819952 39 H 7.120633 9.728826 9.891878 5.845365 7.487151 40 H 4.918628 7.345928 8.076857 3.669620 5.634517 41 H 6.582318 4.511638 2.585811 2.263553 3.718122 42 H 8.834630 4.505934 2.589362 5.990215 6.015621 43 H 7.292470 2.556686 4.508712 5.761354 5.358229 44 H 4.094018 2.295705 6.139560 3.359635 2.079055 45 H 3.531368 3.836880 6.740415 2.705416 2.048341 46 H 4.207491 4.672269 5.544078 2.582968 5.136754 47 H 3.481236 4.401039 6.593439 3.918878 5.940889 48 H 4.619420 3.527795 4.881483 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482087 6.443351 0.000000 9 N 9.226675 11.342779 7.628482 0.000000 10 C 1.319579 1.359508 5.770132 10.036260 0.000000 11 C 2.201611 1.320761 5.661947 11.376892 2.088952 12 C 2.435769 3.602661 3.348470 10.005725 3.475211 13 C 3.281143 4.363899 2.969620 10.015970 4.256212 14 C 4.615676 5.856865 2.477353 10.048671 5.712439 15 C 5.708998 6.853439 3.164223 10.350404 6.722956 16 C 4.748999 6.427861 1.301753 8.885607 6.008117 17 C 6.099293 8.074720 2.308079 7.753206 7.416354 18 C 5.304608 7.403419 1.381216 6.859984 6.612606 19 C 8.300411 10.467847 6.487943 1.157946 9.191737 20 C 5.693816 7.918952 2.466475 5.385840 6.928500 21 C 6.611582 8.855816 3.731817 4.830907 7.810724 22 C 7.333216 9.587449 4.877090 3.508291 8.431478 23 C 7.243642 9.466422 5.082413 2.596086 8.249706 24 C 6.415894 8.595112 4.250705 3.508462 7.417051 25 C 5.585035 7.778857 2.869283 4.832008 6.711795 26 C 3.966900 4.255789 4.433913 11.371281 4.564703 27 C 4.309456 4.309950 5.216097 11.583686 4.638593 28 C 5.373053 4.838834 6.564553 12.912243 5.451634 29 C 6.065421 5.296596 7.223299 13.976331 6.130132 30 C 5.827487 5.248703 6.683732 13.808655 6.073702 31 C 4.845513 4.745996 5.348109 12.568476 5.338830 32 H 2.099663 2.152073 6.403178 9.774156 1.080750 33 H 3.229925 2.150880 6.134326 12.304631 3.150092 34 H 3.217510 4.979445 1.976961 8.180756 4.341028 35 H 5.108581 6.100741 3.321220 10.943533 6.142665 36 H 6.975660 8.973529 3.350934 7.706436 8.281723 37 H 6.982026 9.175342 4.069063 5.637124 8.205659 38 H 8.167549 10.405009 5.836399 3.487779 9.238114 39 H 6.667223 8.741594 4.893220 3.488135 7.547757 40 H 5.161598 7.248547 2.520726 5.647753 6.258876 41 H 4.109492 4.393233 4.984459 10.807246 4.448877 42 H 7.001850 6.003195 8.298369 14.986528 6.937813 43 H 6.624288 5.926039 7.431455 14.701314 6.846834 44 H 3.264474 3.970738 4.034957 10.906001 4.128856 45 H 2.522224 4.196797 2.734188 9.137023 3.756744 46 H 5.583962 6.872665 2.968131 9.612527 6.585674 47 H 6.624214 7.853817 3.464327 10.531104 7.700267 48 H 6.029495 6.830849 4.169246 11.308398 6.893014 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340061 1.550130 0.000000 14 C 4.754886 2.547283 1.559952 0.000000 15 C 5.827466 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956879 2.518744 1.506673 2.483358 17 C 7.216366 4.762523 4.810451 3.914174 4.677901 18 C 6.681682 4.355889 4.268420 3.669688 4.344127 19 C 10.416648 8.933547 8.936519 8.922322 9.254519 20 C 7.409518 5.334416 5.286934 4.936465 5.475216 21 C 8.398731 6.367485 6.524071 6.143314 6.765005 22 C 9.285920 7.447376 7.593893 7.342764 7.879322 23 C 9.287231 7.637015 7.628070 7.536793 7.918057 24 C 8.404601 6.804763 6.607462 6.599823 6.859139 25 C 7.419894 5.607597 5.350493 5.236923 5.548520 26 C 3.205165 2.506618 1.523976 2.531177 3.006355 27 C 3.594036 3.568979 2.537009 3.623711 3.675213 28 C 4.222003 4.698986 3.806990 4.768803 4.683467 29 C 4.521125 5.054612 4.348157 5.121301 5.137051 30 C 4.213006 4.367994 3.843130 4.414477 4.679500 31 C 3.557299 3.090509 2.553811 3.112280 3.643267 32 H 3.132580 4.461150 5.181544 6.619170 7.568815 33 H 1.081515 2.856638 3.538429 4.810236 5.840273 34 H 4.351806 2.646201 1.931006 2.508566 3.070557 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138698 5.719006 5.868387 4.950106 5.679116 37 H 8.633962 6.514823 6.807212 6.304229 7.042329 38 H 10.124811 8.307096 8.554011 8.274187 8.860370 39 H 8.659682 7.269196 6.956561 7.080021 7.201774 40 H 6.866581 5.127109 4.638563 4.612617 4.771408 41 H 3.908472 3.821083 2.739791 3.875015 3.818868 42 H 5.344761 6.099647 5.431097 6.173066 6.106081 43 H 4.865560 5.044486 4.688204 5.085151 5.396685 44 H 2.735436 1.091195 2.189015 2.810153 4.234038 45 H 3.311901 1.091435 2.178565 2.765690 4.189235 46 H 6.002345 4.198432 2.770034 2.164948 1.092005 47 H 6.785661 4.710259 3.502132 2.169575 1.092006 48 H 5.788154 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474233 4.227894 0.000000 21 C 4.715942 3.024193 2.501918 3.721187 1.401069 22 C 5.973101 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195673 4.263912 1.438140 2.789754 24 C 5.539943 4.939433 3.765124 2.454939 2.421185 25 C 4.155737 3.758950 2.487256 3.722056 1.400473 26 C 3.861004 6.236258 5.758573 10.318913 6.777141 27 C 4.886595 7.252281 6.584913 10.595251 7.417062 28 C 6.136644 8.537549 7.934975 11.942423 8.798403 29 C 6.574808 8.974372 8.560386 12.966986 9.573351 30 C 5.854583 8.179594 7.946960 12.749749 9.092336 31 C 4.506720 6.814236 6.585728 11.490166 7.752057 32 H 6.804139 8.042596 7.147515 9.022909 7.256892 33 H 5.687865 7.593069 7.199485 11.312919 8.078860 34 H 2.488025 4.243591 3.227798 7.126643 3.828782 35 H 2.120851 4.259244 4.328791 9.803539 5.703660 36 H 3.488675 1.079887 2.209992 6.601592 2.936685 37 H 4.818151 2.734774 2.724681 4.588539 2.160856 38 H 6.861845 5.068293 4.649363 2.673666 3.405601 39 H 6.185300 5.879683 4.636447 2.673585 3.405832 40 H 3.776377 4.027548 2.685849 4.597476 2.150748 41 H 4.924709 7.180027 6.336571 9.862504 6.983309 42 H 7.639927 10.041112 9.638479 13.991999 10.646735 43 H 6.488475 8.720477 8.631212 13.624341 9.850678 44 H 3.342564 5.069276 4.941307 9.816961 6.063119 45 H 2.572011 3.923559 3.506249 8.053334 4.429969 46 H 2.756918 4.791081 4.173838 8.553370 5.068226 47 H 2.695009 4.494726 4.395676 9.426600 5.580981 48 H 3.437686 5.711746 5.399015 10.228880 6.520739 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038054 9.086344 9.047956 7.954696 6.739805 27 C 8.738541 9.656456 9.421636 8.214831 7.122576 28 C 10.120458 11.042322 10.789783 9.564602 8.492859 29 C 10.854589 11.875536 11.751700 10.584789 9.432894 30 C 10.305547 11.423915 11.461393 10.390628 9.153044 31 C 8.942659 10.082203 10.175406 9.153636 7.886726 32 H 8.057364 8.513249 8.222677 7.434749 6.917434 33 H 9.090659 10.065591 10.130640 9.236261 8.169393 34 H 5.154217 6.040923 5.872247 4.756062 3.572895 35 H 6.798321 8.069835 8.394566 7.545691 6.169634 36 H 2.924800 4.245391 5.261256 5.280192 4.283859 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129246 8.760769 7.498900 6.507914 42 H 11.933869 12.945206 12.795227 11.608931 10.477279 43 H 11.013752 12.184180 12.307335 11.285671 10.016059 44 H 7.009858 8.170678 8.489960 7.733029 6.498101 45 H 5.365396 6.456677 6.742025 6.029524 4.847050 46 H 6.425010 7.410648 7.279889 6.124859 4.893499 47 H 6.780294 7.933953 8.075636 7.110540 5.798306 48 H 7.825451 8.926254 8.915568 7.805003 6.523217 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532177 5.462016 6.242882 7.012833 7.067975 33 H 3.045902 3.541827 3.909840 3.885627 3.429385 34 H 3.199680 3.616849 5.002720 5.884061 5.638903 35 H 2.743145 4.022335 4.969871 5.021931 4.066190 36 H 7.287317 8.326278 9.605114 10.008578 9.167332 37 H 8.326628 9.165933 10.529948 11.148019 10.475253 38 H 10.060339 10.675468 12.061586 12.863428 12.365199 39 H 8.191129 8.268999 9.570583 10.685173 10.631317 40 H 5.930213 6.197169 7.547896 8.539838 8.353057 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991178 4.918366 4.970057 4.035700 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693908 4.799848 5.516131 5.289565 47 H 4.007518 4.730846 5.656450 5.989888 5.435207 48 H 2.667808 3.178180 3.938531 4.280687 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374552 0.000000 33 H 2.971425 4.165303 0.000000 34 H 4.434302 4.969847 4.927910 0.000000 35 H 2.796883 7.125158 4.719165 3.514305 0.000000 36 H 7.806046 8.863845 8.517251 5.284326 5.202041 37 H 9.093755 8.522311 9.255498 5.683282 6.805692 38 H 11.009855 9.281966 10.905817 7.065002 8.938932 39 H 9.467038 7.470038 9.522426 5.036764 8.088363 40 H 7.143056 6.522916 7.582627 2.782096 5.628241 41 H 3.371854 5.124225 4.131573 3.185919 4.516428 42 H 3.388285 7.770985 4.647643 6.937097 6.028661 43 H 2.134573 7.861063 3.941256 6.556686 4.534350 44 H 2.800193 5.165189 2.693363 3.631612 2.579423 45 H 4.099314 4.605133 3.798216 2.526683 3.094744 46 H 4.288230 7.320814 6.178253 2.622827 3.062951 47 H 4.441880 8.546475 6.759157 3.892463 2.514695 48 H 3.111371 7.776534 5.647421 3.724584 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304466 0.000000 38 H 4.709013 2.464095 0.000000 39 H 6.294621 4.960210 4.302439 0.000000 40 H 4.753945 4.298274 4.959764 2.479107 0.000000 41 H 8.256798 8.866060 10.171233 7.448356 5.534996 42 H 11.070792 12.231102 13.937449 11.670286 9.564890 43 H 9.656346 11.097779 13.092266 11.580595 9.260350 44 H 5.955208 7.009444 8.973321 8.261393 6.070368 45 H 4.829187 5.475372 7.278147 6.601181 4.538553 46 H 5.804316 6.860673 8.437826 6.352970 4.008942 47 H 5.388550 6.968574 8.867176 7.527300 5.132932 48 H 6.710733 8.105302 9.917939 8.070445 5.680404 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485549 5.967391 4.507337 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522397 6.479082 6.126362 4.755358 4.377984 47 H 4.895804 6.910309 6.019844 4.914844 4.848754 48 H 3.518347 5.183178 4.621489 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722453 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8863290389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000027 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3306. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2274 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 -0.000002909 -0.000001221 2 9 -0.000000963 -0.000001317 -0.000000269 3 9 0.000000970 0.000002816 0.000000888 4 8 0.000000457 0.000000837 0.000000202 5 7 -0.000001982 0.000000732 0.000000813 6 7 -0.000002061 0.000001342 0.000001066 7 7 -0.000002888 0.000002138 0.000001663 8 7 0.000000628 -0.000000916 -0.000000299 9 7 0.000001310 0.000001288 0.000000182 10 6 -0.000002553 0.000002222 0.000001582 11 6 -0.000002542 0.000001160 0.000001254 12 6 -0.000001334 -0.000000245 0.000000249 13 6 -0.000000140 -0.000000026 0.000000096 14 6 0.000000599 -0.000001052 -0.000000646 15 6 0.000001807 -0.000000889 -0.000000851 16 6 0.000000418 -0.000001518 -0.000000683 17 6 0.000000247 -0.000002644 -0.000001120 18 6 0.000000540 -0.000001437 -0.000000865 19 6 0.000001115 0.000000796 -0.000000013 20 6 0.000000553 -0.000000874 -0.000000517 21 6 0.000000224 -0.000001374 -0.000000736 22 6 0.000000410 -0.000000829 -0.000000431 23 6 0.000000973 0.000000243 -0.000000169 24 6 0.000001348 0.000000750 -0.000000118 25 6 0.000001175 0.000000164 -0.000000204 26 6 -0.000000040 0.000000365 0.000000163 27 6 0.000000538 0.000001396 0.000000411 28 6 0.000000522 0.000001791 0.000000569 29 6 0.000000050 0.000001140 0.000000464 30 6 -0.000000417 0.000000071 0.000000147 31 6 -0.000000568 -0.000000224 -0.000000010 32 1 -0.000002752 0.000002889 0.000001938 33 1 -0.000002560 0.000000812 0.000001024 34 1 0.000000456 0.000000538 0.000000103 35 1 0.000000091 -0.000001703 -0.000000750 36 1 0.000000034 -0.000003239 -0.000001331 37 1 -0.000000246 -0.000002198 -0.000000818 38 1 0.000000083 -0.000001212 -0.000000506 39 1 0.000001819 0.000001558 0.000000159 40 1 0.000001511 0.000000552 -0.000000169 41 1 0.000000834 0.000001968 0.000000584 42 1 0.000000107 0.000001444 0.000000570 43 1 -0.000000809 -0.000000481 0.000000039 44 1 -0.000001845 -0.000000897 0.000000133 45 1 -0.000001467 -0.000000582 0.000000175 46 1 0.000002231 -0.000000204 -0.000000686 47 1 0.000002240 -0.000001621 -0.000001269 48 1 0.000001913 -0.000000621 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003239 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000042 Search for a local minimum. Step number 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= -9.09D-13 DEPred=-2.12D-11 R= 4.30D-02 Trust test= 4.30D-02 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.35645291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 0.00000 0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23920 -0.00000 0.00000 -0.00001 -0.00001 1.23919 D6 -0.88043 0.00000 0.00000 -0.00001 -0.00001 -0.88045 D7 -2.97871 0.00000 0.00000 -0.00001 -0.00001 -2.97872 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 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0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000028 0.000004 NO Predicted change in Energy=-1.713974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962964 7.948312 6.665645 2 9 0 -2.010526 10.803491 2.889467 3 9 0 2.351588 9.527652 -0.056468 4 8 0 1.107007 8.410731 4.443505 5 7 0 1.133755 11.171694 5.057070 6 7 0 2.183348 10.902700 5.859224 7 7 0 2.699744 12.558021 4.411454 8 7 0 -0.483232 7.355956 6.490838 9 7 0 3.712839 4.223766 12.038459 10 6 0 3.095145 11.758153 5.437188 11 6 0 1.460164 12.154687 4.198915 12 6 0 -0.086817 10.393296 5.138229 13 6 0 -0.044894 9.172975 4.183262 14 6 0 -1.330328 8.308387 4.366553 15 6 0 -1.303932 7.079805 3.447389 16 6 0 -1.463453 7.861271 5.799183 17 6 0 -2.194616 7.256416 8.036311 18 6 0 -0.876041 7.013179 7.769885 19 6 0 2.938078 4.697202 11.319819 20 6 0 0.107404 6.424090 8.696801 21 6 0 -0.143044 6.371295 10.074292 22 6 0 0.779564 5.802833 10.938211 23 6 0 1.975700 5.284885 10.427237 24 6 0 2.242326 5.339645 9.054886 25 6 0 1.310067 5.907199 8.199053 26 6 0 0.061694 9.664239 2.744581 27 6 0 1.175940 9.352367 1.966553 28 6 0 1.266823 9.841263 0.672427 29 6 0 0.287973 10.639858 0.103565 30 6 0 -0.828557 10.957002 0.870745 31 6 0 -0.919289 10.467352 2.162873 32 1 0 4.076009 11.811323 5.887853 33 1 0 0.771393 12.538910 3.458887 34 1 0 0.972244 7.973962 5.304233 35 1 0 -2.195426 8.928850 4.119154 36 1 0 -2.751096 7.052137 8.938949 37 1 0 -1.057133 6.791684 10.479502 38 1 0 0.584312 5.765103 12.003825 39 1 0 3.171242 4.936907 8.667230 40 1 0 1.505673 5.947061 7.133789 41 1 0 1.965945 8.735298 2.374555 42 1 0 0.401517 11.001133 -0.911379 43 1 0 -1.627577 11.577902 0.483168 44 1 0 -0.935371 11.038199 4.904215 45 1 0 -0.170923 10.053446 6.171988 46 1 0 -0.416199 6.479058 3.655975 47 1 0 -2.191972 6.465900 3.611656 48 1 0 -1.283461 7.386416 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828944 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660087 4.226031 4.800651 0.000000 5 N 5.455347 3.836740 5.507655 2.828444 0.000000 6 N 5.988593 5.139832 6.075728 3.061483 1.348130 7 N 7.641797 5.251805 5.409868 4.442731 2.188846 8 N 2.555487 5.214211 7.457861 2.798747 4.385224 9 N 9.343753 12.639372 13.276728 9.055626 10.181610 10 C 7.261176 5.785337 5.975640 4.018126 2.082180 11 C 6.583495 3.947919 5.079787 3.768521 1.345083 12 C 4.072243 2.987615 5.803451 2.416283 1.449926 13 C 4.022084 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978254 5.882706 2.440696 3.840188 15 C 3.723421 3.830978 5.624216 2.928521 5.027618 16 C 1.734033 4.174014 7.184707 2.957538 4.272601 17 C 1.716917 6.253449 9.556127 5.014122 5.939977 18 C 2.539502 6.282674 8.831306 4.117091 5.356481 19 C 8.188611 11.525896 12.373243 8.026632 9.186765 20 C 3.984471 7.575612 9.554485 4.799633 6.069660 21 C 4.696574 8.646014 10.900371 6.117817 7.060210 22 C 6.071608 9.877927 11.714458 7.006394 7.971069 23 C 6.755281 10.156917 11.315937 6.806657 8.012620 24 C 6.293542 9.271070 10.028366 5.655559 7.157112 25 C 4.977577 7.949321 9.074474 4.518080 6.133355 26 C 5.240964 2.369173 3.620518 2.355908 2.961307 27 C 6.417427 3.620924 2.346378 2.650796 3.586505 28 C 7.575819 4.072120 1.344007 4.036458 4.583977 29 C 7.802173 3.615401 2.349706 4.947211 5.053257 30 C 6.869409 2.344325 3.607781 4.795260 4.628399 31 C 5.549516 1.353413 4.062899 3.679246 3.617660 32 H 8.066905 6.859442 6.597252 4.739741 3.123490 33 H 6.730699 3.327911 4.891055 4.257226 2.134192 34 H 4.164128 4.768044 5.749232 0.974567 3.211334 35 H 2.834641 2.249576 6.202396 3.358529 4.122315 36 H 2.452739 7.156628 10.634053 6.077809 6.865260 37 H 4.417634 8.637834 11.406646 6.613477 7.306658 38 H 6.770948 10.732663 12.756595 8.026892 8.819893 39 H 7.120632 9.728826 9.891900 5.845372 7.487134 40 H 4.918626 7.345939 8.076881 3.669636 5.634525 41 H 6.582321 4.511638 2.585811 2.263553 3.718125 42 H 8.834633 4.505934 2.589361 5.990215 6.015617 43 H 7.292476 2.556686 4.508712 5.761354 5.358222 44 H 4.094041 2.295703 6.139562 3.359636 2.079054 45 H 3.531400 3.836880 6.740415 2.705416 2.048342 46 H 4.207475 4.672273 5.544078 2.582968 5.136756 47 H 3.481210 4.401042 6.593436 3.918878 5.940890 48 H 4.619407 3.527801 4.881479 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482073 6.443342 0.000000 9 N 9.226616 11.342724 7.628481 0.000000 10 C 1.319579 1.359508 5.770121 10.036200 0.000000 11 C 2.201611 1.320761 5.661936 11.376841 2.088952 12 C 2.435770 3.602660 3.348451 10.005681 3.475211 13 C 3.281137 4.363903 2.969614 10.015955 4.256210 14 C 4.615674 5.856867 2.477354 10.048672 5.712439 15 C 5.708992 6.853444 3.164236 10.350432 6.722955 16 C 4.749005 6.427866 1.301753 8.885607 6.008123 17 C 6.099317 8.074737 2.308079 7.753205 7.416377 18 C 5.304607 7.403416 1.381215 6.859983 6.612607 19 C 8.300357 10.467798 6.487942 1.157946 9.191684 20 C 5.693797 7.918935 2.466475 5.385839 6.928484 21 C 6.611545 8.855776 3.731813 4.830907 7.810688 22 C 7.333168 9.587399 4.877086 3.508290 8.431429 23 C 7.243597 9.466382 5.082412 2.596087 8.249663 24 C 6.415864 8.595094 4.250708 3.508462 7.417026 25 C 5.585020 7.778852 2.869288 4.832008 6.711785 26 C 3.966888 4.255790 4.433910 11.371270 4.564694 27 C 4.309441 4.309957 5.216097 11.583683 4.638584 28 C 5.373037 4.838839 6.564553 12.912241 5.451622 29 C 6.065405 5.296592 7.223297 13.976324 6.130117 30 C 5.827473 5.248694 6.683729 13.808642 6.073688 31 C 4.845502 4.745989 5.348104 12.568460 5.338819 32 H 2.099663 2.152073 6.403169 9.774092 1.080750 33 H 3.229925 2.150880 6.134315 12.304584 3.150092 34 H 3.217498 4.979449 1.976961 8.180748 4.341024 35 H 5.108580 6.100738 3.321218 10.943529 6.142663 36 H 6.975692 8.973552 3.350934 7.706433 8.281754 37 H 6.981987 9.175292 4.069055 5.637125 8.205618 38 H 8.167493 10.404945 5.836394 3.487778 9.238054 39 H 6.667197 8.741585 4.893226 3.488135 7.547739 40 H 5.161600 7.248566 2.520736 5.647754 6.258887 41 H 4.109478 4.393248 4.984460 10.807248 4.448872 42 H 7.001833 6.003191 8.298368 14.986523 6.937796 43 H 6.624276 5.926025 7.431451 14.701297 6.846818 44 H 3.264477 3.970734 4.034937 10.905952 4.128856 45 H 2.522230 4.196797 2.734164 9.136972 3.756748 46 H 5.583956 6.872674 2.968147 9.612562 6.585674 47 H 6.624211 7.853821 3.464344 10.531143 7.700267 48 H 6.029486 6.830852 4.169257 11.308424 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340068 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827473 3.914017 2.551087 1.534592 0.000000 16 C 5.435238 2.956879 2.518745 1.506673 2.483358 17 C 7.216376 4.762532 4.810456 3.914174 4.677896 18 C 6.681675 4.355878 4.268418 3.669688 4.344134 19 C 10.416602 8.933506 8.936505 8.922323 9.254545 20 C 7.409499 5.334393 5.286927 4.936466 5.475231 21 C 8.398688 6.367446 6.524054 6.143310 6.765019 22 C 9.285869 7.447332 7.593874 7.342761 7.879342 23 C 9.287192 7.636978 7.628057 7.536794 7.918080 24 C 8.404583 6.804740 6.607459 6.599829 6.859163 25 C 7.419888 5.607583 5.350494 5.236930 5.548540 26 C 3.205173 2.506618 1.523976 2.531176 3.006355 27 C 3.594053 3.568980 2.537009 3.623710 3.675212 28 C 4.222017 4.698987 3.806990 4.768802 4.683466 29 C 4.521131 5.054612 4.348157 5.121301 5.137052 30 C 4.213005 4.367994 3.843130 4.414477 4.679502 31 C 3.557297 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181540 6.619169 7.568811 33 H 1.081515 2.856637 3.538441 4.810241 5.840286 34 H 4.351811 2.646194 1.931004 2.508569 3.070564 35 H 4.876035 2.762127 2.165293 1.092967 2.159861 36 H 8.138713 5.719020 5.868393 4.950106 5.679109 37 H 8.633908 6.514777 6.807189 6.304219 7.042339 38 H 10.124748 8.307044 8.553987 8.274181 8.860390 39 H 8.659675 7.269179 6.956563 7.080030 7.201800 40 H 6.866598 5.127112 4.638576 4.612630 4.771428 41 H 3.908494 3.821084 2.739791 3.875013 3.818865 42 H 5.344766 6.099647 5.431097 6.173065 6.106081 43 H 4.865553 5.044486 4.688204 5.085152 5.396688 44 H 2.735430 1.091195 2.189014 2.810151 4.234036 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002357 4.198432 2.770034 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788162 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024195 2.501918 3.721187 1.401068 22 C 5.973098 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155741 3.758946 2.487256 3.722055 1.400473 26 C 3.861005 6.236261 5.758571 10.318903 6.777136 27 C 4.886595 7.252284 6.584914 10.595248 7.417062 28 C 6.136644 8.537551 7.934976 11.942422 8.798403 29 C 6.574808 8.974374 8.560385 12.966980 9.573349 30 C 5.854583 8.179596 7.946957 12.749737 9.092330 31 C 4.506720 6.814239 6.585725 11.490152 7.752050 32 H 6.804147 8.042624 7.147520 9.022853 7.256879 33 H 5.687867 7.593074 7.199476 11.312876 8.078839 34 H 2.488030 4.243598 3.227801 7.126636 3.828781 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734781 2.724680 4.588539 2.160855 38 H 6.861840 5.068296 4.649363 2.673666 3.405600 39 H 6.185304 5.879678 4.636446 2.673585 3.405832 40 H 3.776384 4.027542 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336574 9.862506 6.983312 42 H 7.639927 10.041114 9.638479 13.991994 10.646734 43 H 6.488475 8.720479 8.631208 13.624326 9.850671 44 H 3.342561 5.069281 4.941293 9.816916 6.063092 45 H 2.572013 3.923572 3.506236 8.053285 4.429940 46 H 2.756918 4.791075 4.173847 8.553403 5.068246 47 H 2.695009 4.494718 4.395686 9.426637 5.581002 48 H 3.437686 5.711742 5.399021 10.228905 6.520752 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038038 9.086328 9.047947 7.954697 6.739810 27 C 8.738532 9.656446 9.421634 8.214839 7.122586 28 C 10.120448 11.042313 10.789782 9.564611 8.492869 29 C 10.854575 11.875522 11.751695 10.584795 9.432903 30 C 10.305529 11.423895 11.461383 10.390630 9.153050 31 C 8.942639 10.082182 10.175393 9.153635 7.886729 32 H 8.057331 8.513203 8.222633 7.434723 6.917424 33 H 9.090614 10.065540 10.130604 9.236247 8.169390 34 H 5.154209 6.040913 5.872242 4.756062 3.572900 35 H 6.798311 8.069826 8.394563 7.545694 6.169638 36 H 2.924806 4.245394 5.261253 5.280184 4.283850 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326001 9.129242 8.760772 7.498911 6.507926 42 H 11.933856 12.945193 12.795223 11.608938 10.477289 43 H 11.013731 12.184157 12.307322 11.285670 10.016063 44 H 7.009813 8.170628 8.489919 7.733003 6.498085 45 H 5.365351 6.456625 6.741980 6.029493 4.847028 46 H 6.425031 7.410675 7.279919 6.124889 4.893524 47 H 6.780319 7.933984 8.075669 7.110570 5.798330 48 H 7.825463 8.926271 8.915590 7.805027 6.523237 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532166 5.462001 6.242863 7.012812 7.067956 33 H 3.045922 3.541861 3.909874 3.885651 3.429396 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969868 5.021929 4.066189 36 H 7.287322 8.326282 9.605118 10.008581 9.167336 37 H 8.326605 9.165916 10.529930 11.147996 10.475225 38 H 10.060317 10.675454 12.061571 12.863407 12.365173 39 H 8.191137 8.269013 9.570601 10.685188 10.631327 40 H 5.930230 6.197190 7.547918 8.539858 8.353075 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918368 4.970059 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347297 3.693908 4.799849 5.516134 5.289568 47 H 4.007518 4.730844 5.656448 5.989887 5.435208 48 H 2.667808 3.178177 3.938529 4.280687 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374538 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969841 4.927920 0.000000 35 H 2.796882 7.125156 4.719163 3.514308 0.000000 36 H 7.806050 8.863882 8.517258 5.284334 5.202043 37 H 9.093727 8.522275 9.255439 5.683270 6.805676 38 H 11.009828 9.281909 10.905752 7.064990 8.938920 39 H 9.467044 7.470016 9.522424 5.036769 8.088370 40 H 7.143072 6.522925 7.582648 2.782112 5.628252 41 H 3.371854 5.124213 4.131610 3.185920 4.516425 42 H 3.388285 7.770962 4.647666 6.937098 6.028659 43 H 2.134573 7.861044 3.941256 6.556686 4.534349 44 H 2.800193 5.165191 2.693353 3.631606 2.579421 45 H 4.099314 4.605138 3.798211 2.526674 3.094747 46 H 4.288233 7.320811 6.178271 2.622836 3.062951 47 H 4.441882 8.546473 6.759166 3.892471 2.514694 48 H 3.111374 7.776525 5.647436 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304486 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294611 4.960210 4.302439 0.000000 40 H 4.753933 4.298273 4.959765 2.479108 0.000000 41 H 8.256802 8.866048 10.171225 7.448373 5.535018 42 H 11.070795 12.231079 13.937429 11.670302 9.564911 43 H 9.656349 11.097748 13.092236 11.580603 9.260367 44 H 5.955219 7.009390 8.973263 8.261375 6.070369 45 H 4.829205 5.475321 7.278089 6.601156 4.538549 46 H 5.804307 6.860690 8.437853 6.353002 4.008965 47 H 5.388538 6.968594 8.867208 7.527331 5.132952 48 H 6.710727 8.105309 9.917955 8.070472 5.680425 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507337 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479085 6.126366 4.755356 4.377983 47 H 4.895801 6.910308 6.019846 4.914842 4.848755 48 H 3.518342 5.183178 4.621493 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867137983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000058 -0.000009 0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2073 1016. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 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 0.000000278 -0.000002885 -0.000001156 2 9 -0.000001009 -0.000001329 -0.000000279 3 9 0.000001064 0.000002813 0.000000852 4 8 0.000000381 0.000000853 0.000000282 5 7 -0.000001983 0.000000782 0.000000906 6 7 -0.000002021 0.000001482 0.000001258 7 7 -0.000002851 0.000002152 0.000001604 8 7 0.000000535 -0.000000826 -0.000000980 9 7 0.000001318 0.000001175 0.000000185 10 6 -0.000002650 0.000002154 0.000001651 11 6 -0.000002391 0.000001128 0.000000951 12 6 -0.000001516 -0.000000249 0.000000325 13 6 -0.000000037 -0.000000031 -0.000000150 14 6 0.000000360 -0.000001201 -0.000000515 15 6 0.000001846 -0.000000840 -0.000000878 16 6 0.000000439 -0.000001431 -0.000000815 17 6 -0.000000033 -0.000002458 -0.000001039 18 6 0.000000316 -0.000001520 -0.000000516 19 6 0.000000886 0.000001042 -0.000000231 20 6 0.000000714 -0.000000915 -0.000000571 21 6 0.000000205 -0.000001395 -0.000000341 22 6 0.000000556 -0.000000994 -0.000000493 23 6 0.000001027 0.000000159 -0.000000086 24 6 0.000001439 0.000000717 0.000000216 25 6 0.000001338 0.000000153 -0.000000336 26 6 -0.000000019 0.000000408 0.000000123 27 6 0.000000318 0.000001526 0.000000566 28 6 0.000000529 0.000001772 0.000000638 29 6 0.000000039 0.000001118 0.000000410 30 6 -0.000000535 0.000000084 0.000000182 31 6 -0.000000271 -0.000000422 0.000000096 32 1 -0.000002805 0.000002922 0.000001949 33 1 -0.000002558 0.000000751 0.000001015 34 1 0.000000559 0.000000539 0.000000082 35 1 0.000000151 -0.000001803 -0.000000716 36 1 0.000000041 -0.000003224 -0.000001324 37 1 -0.000000288 -0.000002239 -0.000000855 38 1 0.000000027 -0.000001252 -0.000000588 39 1 0.000001793 0.000001612 0.000000116 40 1 0.000001524 0.000000622 -0.000000215 41 1 0.000000852 0.000001996 0.000000561 42 1 0.000000092 0.000001445 0.000000534 43 1 -0.000000832 -0.000000488 -0.000000005 44 1 -0.000001780 -0.000000910 0.000000183 45 1 -0.000001434 -0.000000533 0.000000125 46 1 0.000002209 -0.000000219 -0.000000703 47 1 0.000002274 -0.000001606 -0.000001282 48 1 0.000001901 -0.000000639 -0.000000736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003224 RMS 0.000001231 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 0.000000093 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= 8.05D-11 DEPred=-1.71D-11 R=-4.70D+00 Trust test=-4.70D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.96160351D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32128 0.67872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 -0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04970 0.00000 -0.00000 0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -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 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.180724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962955 7.948346 6.665661 2 9 0 -2.010531 10.803481 2.889456 3 9 0 2.351593 9.527646 -0.056465 4 8 0 1.107009 8.410744 4.443513 5 7 0 1.133748 11.171708 5.057064 6 7 0 2.183334 10.902726 5.859232 7 7 0 2.699743 12.558026 4.411442 8 7 0 -0.483231 7.355959 6.490843 9 7 0 3.712830 4.223722 12.038445 10 6 0 3.095134 11.758174 5.437192 11 6 0 1.460165 12.154688 4.198897 12 6 0 -0.086823 10.393309 5.138224 13 6 0 -0.044895 9.172982 4.183263 14 6 0 -1.330326 8.308390 4.366558 15 6 0 -1.303924 7.079803 3.447401 16 6 0 -1.463449 7.861282 5.799190 17 6 0 -2.194608 7.256445 8.036325 18 6 0 -0.876037 7.013191 7.769893 19 6 0 2.938071 4.697168 11.319809 20 6 0 0.107407 6.424092 8.696804 21 6 0 -0.143047 6.371274 10.074294 22 6 0 0.779558 5.802802 10.938208 23 6 0 1.975697 5.284864 10.427231 24 6 0 2.242329 5.339645 9.054883 25 6 0 1.310072 5.907210 8.199054 26 6 0 0.061694 9.664238 2.744580 27 6 0 1.175943 9.352367 1.966556 28 6 0 1.266825 9.841256 0.672426 29 6 0 0.287973 10.639842 0.103558 30 6 0 -0.828560 10.956986 0.870734 31 6 0 -0.919292 10.467343 2.162865 32 1 0 4.075994 11.811351 5.887866 33 1 0 0.771401 12.538900 3.458857 34 1 0 0.972244 7.973974 5.304240 35 1 0 -2.195426 8.928849 4.119155 36 1 0 -2.751086 7.052178 8.938966 37 1 0 -1.057139 6.791654 10.479507 38 1 0 0.584301 5.765054 12.003821 39 1 0 3.171248 4.936915 8.667224 40 1 0 1.505683 5.947088 7.133792 41 1 0 1.965950 8.735304 2.374563 42 1 0 0.401517 11.001111 -0.911388 43 1 0 -1.627583 11.577880 0.483152 44 1 0 -0.935377 11.038209 4.904203 45 1 0 -0.170931 10.053465 6.171984 46 1 0 -0.416189 6.479061 3.655990 47 1 0 -2.191962 6.465896 3.611671 48 1 0 -1.283453 7.386409 2.399222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828937 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660081 4.226031 4.800651 0.000000 5 N 5.455329 3.836744 5.507655 2.828441 0.000000 6 N 5.988570 5.139837 6.075741 3.061488 1.348130 7 N 7.641779 5.251814 5.409862 4.442721 2.188846 8 N 2.555487 5.214215 7.457860 2.798749 4.385234 9 N 9.343754 12.639387 13.276725 9.055631 10.181643 10 C 7.261154 5.785345 5.975649 4.018124 2.082180 11 C 6.583481 3.947927 5.079774 3.768510 1.345083 12 C 4.072227 2.987616 5.803450 2.416282 1.449926 13 C 4.022077 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723432 3.830975 5.624217 2.928522 5.027618 16 C 1.734033 4.174013 7.184706 2.957537 4.272599 17 C 1.716917 6.253447 9.556125 5.014118 5.939968 18 C 2.539502 6.282678 8.831305 4.117090 5.356485 19 C 8.188612 11.525909 12.373241 8.026636 9.186796 20 C 3.984472 7.575619 9.554483 4.799634 6.069674 21 C 4.696575 8.646031 10.900375 6.117824 7.060238 22 C 6.071608 9.877945 11.714461 7.006401 7.971101 23 C 6.755282 10.156929 11.315935 6.806661 8.012646 24 C 6.293543 9.271074 10.028357 5.655558 7.157126 25 C 4.977579 7.949321 9.074465 4.518076 6.133362 26 C 5.240959 2.369173 3.620518 2.355908 2.961309 27 C 6.417424 3.620924 2.346378 2.650796 3.586506 28 C 7.575817 4.072120 1.344007 4.036458 4.583979 29 C 7.802170 3.615401 2.349706 4.947211 5.053260 30 C 6.869405 2.344325 3.607781 4.795260 4.628403 31 C 5.549511 1.353413 4.062899 3.679245 3.617664 32 H 8.066881 6.859450 6.597267 4.739742 3.123490 33 H 6.730689 3.327918 4.891027 4.257211 2.134192 34 H 4.164122 4.768044 5.749231 0.974567 3.211336 35 H 2.834639 2.249576 6.202398 3.358529 4.122316 36 H 2.452738 7.156624 10.634052 6.077804 6.865248 37 H 4.417634 8.637858 11.406656 6.613487 7.306691 38 H 6.770948 10.732686 12.756602 8.026902 8.819933 39 H 7.120633 9.728825 9.891885 5.845367 7.487142 40 H 4.918628 7.345931 8.076865 3.669624 5.634517 41 H 6.582319 4.511638 2.585811 2.263553 3.718123 42 H 8.834631 4.505934 2.589361 5.990215 6.015620 43 H 7.292472 2.556686 4.508712 5.761354 5.358227 44 H 4.094027 2.295704 6.139561 3.359635 2.079055 45 H 3.531379 3.836880 6.740415 2.705416 2.048341 46 H 4.207485 4.672271 5.544078 2.582968 5.136754 47 H 3.481227 4.401040 6.593437 3.918878 5.940889 48 H 4.619415 3.527797 4.881481 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482081 6.443347 0.000000 9 N 9.226654 11.342758 7.628482 0.000000 10 C 1.319579 1.359508 5.770127 10.036237 0.000000 11 C 2.201611 1.320761 5.661943 11.376873 2.088952 12 C 2.435769 3.602661 3.348463 10.005710 3.475211 13 C 3.281141 4.363900 2.969618 10.015965 4.256211 14 C 4.615675 5.856865 2.477353 10.048671 5.712439 15 C 5.708996 6.853440 3.164228 10.350414 6.722955 16 C 4.749001 6.427862 1.301753 8.885607 6.008118 17 C 6.099300 8.074726 2.308079 7.753206 7.416361 18 C 5.304607 7.403417 1.381215 6.859984 6.612606 19 C 8.300391 10.467828 6.487942 1.157946 9.191717 20 C 5.693809 7.918945 2.466475 5.385840 6.928493 21 C 6.611569 8.855803 3.731816 4.830907 7.810711 22 C 7.333200 9.587432 4.877089 3.508290 8.431461 23 C 7.243625 9.466407 5.082412 2.596086 8.249689 24 C 6.415881 8.595103 4.250706 3.508462 7.417039 25 C 5.585028 7.778852 2.869285 4.832008 6.711788 26 C 3.966896 4.255789 4.433912 11.371277 4.564700 27 C 4.309452 4.309952 5.216097 11.583685 4.638590 28 C 5.373049 4.838836 6.564553 12.912243 5.451631 29 C 6.065417 5.296596 7.223298 13.976329 6.130128 30 C 5.827483 5.248701 6.683731 13.808651 6.073699 31 C 4.845510 4.745994 5.348107 12.568470 5.338827 32 H 2.099663 2.152073 6.403173 9.774131 1.080750 33 H 3.229925 2.150880 6.134322 12.304614 3.150092 34 H 3.217506 4.979445 1.976961 8.180753 4.341026 35 H 5.108580 6.100740 3.321219 10.943531 6.142664 36 H 6.975671 8.973537 3.350934 7.706435 8.281733 37 H 6.982014 9.175327 4.069060 5.637124 8.205646 38 H 8.167530 10.404988 5.836397 3.487778 9.238094 39 H 6.667211 8.741587 4.893222 3.488135 7.547746 40 H 5.161595 7.248549 2.520729 5.647753 6.258875 41 H 4.109488 4.393237 4.984460 10.807247 4.448876 42 H 7.001846 6.003195 8.298369 14.986527 6.937808 43 H 6.624285 5.926035 7.431453 14.701308 6.846829 44 H 3.264475 3.970737 4.034951 10.905984 4.128856 45 H 2.522226 4.196797 2.734179 9.137005 3.756745 46 H 5.583960 6.872667 2.968137 9.612539 6.585674 47 H 6.624213 7.853818 3.464333 10.531118 7.700267 48 H 6.029492 6.830849 4.169250 11.308407 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550130 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827468 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956879 2.518744 1.506673 2.483358 17 C 7.216370 4.762526 4.810453 3.914174 4.677899 18 C 6.681679 4.355885 4.268420 3.669688 4.344129 19 C 10.416631 8.933533 8.936514 8.922323 9.254528 20 C 7.409511 5.334408 5.286932 4.936465 5.475221 21 C 8.398717 6.367473 6.524066 6.143313 6.765009 22 C 9.285903 7.447361 7.593887 7.342763 7.879329 23 C 9.287217 7.637002 7.628066 7.536794 7.918065 24 C 8.404593 6.804754 6.607461 6.599826 6.859148 25 C 7.419889 5.607591 5.350493 5.236926 5.548527 26 C 3.205168 2.506618 1.523976 2.531176 3.006355 27 C 3.594041 3.568980 2.537009 3.623711 3.675212 28 C 4.222007 4.698986 3.806990 4.768802 4.683466 29 C 4.521127 5.054612 4.348157 5.121301 5.137051 30 C 4.213006 4.367994 3.843130 4.414477 4.679500 31 C 3.557298 3.090509 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181543 6.619170 7.568813 33 H 1.081515 2.856638 3.538432 4.810237 5.840277 34 H 4.351806 2.646199 1.931005 2.508567 3.070559 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138703 5.719012 5.868389 4.950106 5.679113 37 H 8.633945 6.514809 6.807205 6.304226 7.042332 38 H 10.124791 8.307080 8.554004 8.274185 8.860377 39 H 8.659676 7.269189 6.956561 7.080024 7.201784 40 H 6.866583 5.127109 4.638566 4.612621 4.771416 41 H 3.908478 3.821084 2.739792 3.875014 3.818867 42 H 5.344763 6.099647 5.431097 6.173065 6.106081 43 H 4.865558 5.044486 4.688204 5.085152 5.396686 44 H 2.735435 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002349 4.198432 2.770034 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788156 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155738 3.758949 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758573 10.318909 6.777139 27 C 4.886595 7.252282 6.584913 10.595250 7.417062 28 C 6.136644 8.537550 7.934975 11.942423 8.798403 29 C 6.574808 8.974372 8.560386 12.966984 9.573350 30 C 5.854583 8.179595 7.946959 12.749745 9.092334 31 C 4.506720 6.814237 6.585727 11.490161 7.752055 32 H 6.804141 8.042605 7.147516 9.022887 7.256886 33 H 5.687866 7.593072 7.199482 11.312904 8.078852 34 H 2.488026 4.243593 3.227800 7.126641 3.828782 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818148 2.734777 2.724681 4.588539 2.160855 38 H 6.861843 5.068294 4.649363 2.673666 3.405601 39 H 6.185301 5.879682 4.636446 2.673585 3.405832 40 H 3.776379 4.027546 2.685849 4.597475 2.150748 41 H 4.924710 7.180029 6.336572 9.862505 6.983311 42 H 7.639927 10.041113 9.638479 13.991997 10.646735 43 H 6.488474 8.720478 8.631211 13.624336 9.850676 44 H 3.342563 5.069278 4.941303 9.816945 6.063110 45 H 2.572011 3.923563 3.506245 8.053317 4.429959 46 H 2.756918 4.791078 4.173841 8.553381 5.068233 47 H 2.695009 4.494723 4.395680 9.426613 5.580988 48 H 3.437686 5.711744 5.399017 10.228889 6.520743 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038049 9.086340 9.047953 7.954696 6.739807 27 C 8.738539 9.656453 9.421636 8.214834 7.122579 28 C 10.120455 11.042319 10.789783 9.564605 8.492862 29 C 10.854585 11.875532 11.751699 10.584791 9.432897 30 C 10.305541 11.423909 11.461390 10.390628 9.153046 31 C 8.942653 10.082196 10.175402 9.153635 7.886727 32 H 8.057352 8.513232 8.222659 7.434736 6.917427 33 H 9.090644 10.065574 10.130627 9.236254 8.169390 34 H 5.154215 6.040920 5.872246 4.756062 3.572896 35 H 6.798318 8.069832 8.394565 7.545692 6.169635 36 H 2.924802 4.245392 5.261255 5.280189 4.283856 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129246 8.760771 7.498904 6.507918 42 H 11.933865 12.945202 12.795226 11.608933 10.477283 43 H 11.013745 12.184172 12.307331 11.285670 10.016060 44 H 7.009843 8.170662 8.489946 7.733019 6.498095 45 H 5.365382 6.456660 6.742009 6.029513 4.847041 46 H 6.425017 7.410657 7.279899 6.124870 4.893508 47 H 6.780302 7.933963 8.075647 7.110551 5.798315 48 H 7.825455 8.926260 8.915575 7.805012 6.523224 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532174 5.462012 6.242877 7.012827 7.067970 33 H 3.045908 3.541837 3.909850 3.885634 3.429389 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066189 36 H 7.287318 8.326280 9.605116 10.008579 9.167333 37 H 8.326621 9.165928 10.529943 11.148012 10.475244 38 H 10.060333 10.675464 12.061582 12.863421 12.365191 39 H 8.191131 8.269004 9.570589 10.685178 10.631320 40 H 5.930218 6.197175 7.547903 8.539844 8.353062 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918366 4.970057 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693908 4.799848 5.516132 5.289566 47 H 4.007518 4.730845 5.656449 5.989887 5.435207 48 H 2.667808 3.178179 3.938530 4.280687 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374548 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969844 4.927913 0.000000 35 H 2.796882 7.125157 4.719165 3.514306 0.000000 36 H 7.806047 8.863858 8.517254 5.284329 5.202042 37 H 9.093746 8.522300 9.255480 5.683279 6.805687 38 H 11.009847 9.281947 10.905796 7.064999 8.938928 39 H 9.467040 7.470025 9.522422 5.036765 8.088366 40 H 7.143061 6.522914 7.582631 2.782100 5.628245 41 H 3.371854 5.124222 4.131584 3.185920 4.516427 42 H 3.388285 7.770979 4.647650 6.937097 6.028660 43 H 2.134573 7.861058 3.941256 6.556686 4.534349 44 H 2.800193 5.165190 2.693360 3.631610 2.579423 45 H 4.099314 4.605134 3.798215 2.526680 3.094745 46 H 4.288232 7.320812 6.178258 2.622830 3.062951 47 H 4.441881 8.546474 6.759159 3.892466 2.514694 48 H 3.111372 7.776531 5.647425 3.724585 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304472 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294618 4.960210 4.302439 0.000000 40 H 4.753941 4.298274 4.959764 2.479107 0.000000 41 H 8.256800 8.866057 10.171232 7.448362 5.535003 42 H 11.070793 12.231095 13.937443 11.670291 9.564896 43 H 9.656347 11.097769 13.092256 11.580597 9.260355 44 H 5.955213 7.009427 8.973302 8.261386 6.070367 45 H 4.829194 5.475356 7.278129 6.601171 4.538550 46 H 5.804313 6.860679 8.437835 6.352982 4.008951 47 H 5.388545 6.968580 8.867186 7.527312 5.132940 48 H 6.710731 8.105304 9.917944 8.070455 5.680412 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507337 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479083 6.126364 4.755358 4.377984 47 H 4.895802 6.910308 6.019844 4.914844 4.848754 48 H 3.518345 5.183178 4.621491 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722453 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864836360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000040 0.000005 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2366 2261. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2944 2769. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000015 -0.000002906 -0.000001214 2 9 -0.000000961 -0.000001322 -0.000000266 3 9 0.000000968 0.000002818 0.000000898 4 8 0.000000454 0.000000844 0.000000201 5 7 -0.000001987 0.000000731 0.000000856 6 7 -0.000002040 0.000001343 0.000001065 7 7 -0.000002894 0.000002142 0.000001686 8 7 0.000000622 -0.000000882 -0.000000343 9 7 0.000001322 0.000001275 0.000000197 10 6 -0.000002566 0.000002224 0.000001587 11 6 -0.000002504 0.000001162 0.000001188 12 6 -0.000001344 -0.000000240 0.000000263 13 6 -0.000000124 -0.000000040 0.000000082 14 6 0.000000555 -0.000001066 -0.000000632 15 6 0.000001797 -0.000000878 -0.000000845 16 6 0.000000419 -0.000001533 -0.000000719 17 6 0.000000253 -0.000002627 -0.000001114 18 6 0.000000506 -0.000001465 -0.000000809 19 6 0.000001103 0.000000812 -0.000000028 20 6 0.000000573 -0.000000871 -0.000000544 21 6 0.000000209 -0.000001368 -0.000000703 22 6 0.000000388 -0.000000821 -0.000000431 23 6 0.000001017 0.000000208 -0.000000151 24 6 0.000001358 0.000000741 -0.000000101 25 6 0.000001163 0.000000178 -0.000000227 26 6 -0.000000038 0.000000358 0.000000188 27 6 0.000000549 0.000001400 0.000000405 28 6 0.000000518 0.000001804 0.000000548 29 6 0.000000050 0.000001131 0.000000474 30 6 -0.000000405 0.000000067 0.000000135 31 6 -0.000000591 -0.000000208 -0.000000028 32 1 -0.000002763 0.000002890 0.000001934 33 1 -0.000002568 0.000000809 0.000001022 34 1 0.000000471 0.000000532 0.000000107 35 1 0.000000101 -0.000001716 -0.000000746 36 1 0.000000030 -0.000003235 -0.000001337 37 1 -0.000000244 -0.000002204 -0.000000823 38 1 0.000000073 -0.000001213 -0.000000506 39 1 0.000001818 0.000001563 0.000000144 40 1 0.000001513 0.000000554 -0.000000173 41 1 0.000000835 0.000001965 0.000000590 42 1 0.000000103 0.000001443 0.000000575 43 1 -0.000000807 -0.000000483 0.000000039 44 1 -0.000001852 -0.000000893 0.000000127 45 1 -0.000001464 -0.000000577 0.000000175 46 1 0.000002239 -0.000000211 -0.000000685 47 1 0.000002248 -0.000001615 -0.000001271 48 1 0.000001911 -0.000000619 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003235 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000033 Search for a local minimum. Step number 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= -8.46D-11 DEPred=-4.18D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.59980076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72726 0.27274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 0.00000 -0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13383 D99 3.13783 0.00000 -0.00000 0.00000 -0.00000 3.13783 D100 0.00420 0.00000 0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 -0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 -0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.335103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962957 7.948337 6.665656 2 9 0 -2.010530 10.803484 2.889459 3 9 0 2.351592 9.527647 -0.056466 4 8 0 1.107009 8.410741 4.443511 5 7 0 1.133750 11.171704 5.057066 6 7 0 2.183338 10.902719 5.859230 7 7 0 2.699743 12.558025 4.411445 8 7 0 -0.483231 7.355959 6.490842 9 7 0 3.712832 4.223734 12.038449 10 6 0 3.095137 11.758168 5.437191 11 6 0 1.460165 12.154687 4.198902 12 6 0 -0.086822 10.393305 5.138225 13 6 0 -0.044895 9.172980 4.183263 14 6 0 -1.330326 8.308389 4.366557 15 6 0 -1.303926 7.079804 3.447398 16 6 0 -1.463450 7.861279 5.799188 17 6 0 -2.194610 7.256437 8.036321 18 6 0 -0.876038 7.013187 7.769891 19 6 0 2.938073 4.697177 11.319812 20 6 0 0.107406 6.424091 8.696804 21 6 0 -0.143046 6.371279 10.074293 22 6 0 0.779559 5.802810 10.938209 23 6 0 1.975698 5.284870 10.427233 24 6 0 2.242329 5.339646 9.054884 25 6 0 1.310071 5.907207 8.199054 26 6 0 0.061694 9.664238 2.744580 27 6 0 1.175942 9.352367 1.966555 28 6 0 1.266824 9.841258 0.672427 29 6 0 0.287973 10.639847 0.103560 30 6 0 -0.828559 10.956990 0.870737 31 6 0 -0.919291 10.467346 2.162867 32 1 0 4.075998 11.811344 5.887862 33 1 0 0.771399 12.538902 3.458865 34 1 0 0.972244 7.973971 5.304238 35 1 0 -2.195426 8.928850 4.119154 36 1 0 -2.751089 7.052166 8.938961 37 1 0 -1.057138 6.791661 10.479505 38 1 0 0.584304 5.765067 12.003822 39 1 0 3.171246 4.936913 8.667226 40 1 0 1.505680 5.947082 7.133791 41 1 0 1.965949 8.735302 2.374561 42 1 0 0.401517 11.001117 -0.911385 43 1 0 -1.627581 11.577886 0.483156 44 1 0 -0.935376 11.038207 4.904207 45 1 0 -0.170929 10.053460 6.171986 46 1 0 -0.416191 6.479060 3.655986 47 1 0 -2.191964 6.465898 3.611667 48 1 0 -1.283455 7.386411 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828939 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660083 4.226031 4.800651 0.000000 5 N 5.455334 3.836743 5.507655 2.828442 0.000000 6 N 5.988577 5.139835 6.075737 3.061486 1.348130 7 N 7.641785 5.251811 5.409863 4.442724 2.188846 8 N 2.555487 5.214214 7.457860 2.798748 4.385231 9 N 9.343754 12.639383 13.276725 9.055630 10.181634 10 C 7.261161 5.785343 5.975646 4.018124 2.082180 11 C 6.583485 3.947925 5.079777 3.768513 1.345083 12 C 4.072232 2.987616 5.803451 2.416283 1.449926 13 C 4.022079 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723429 3.830976 5.624216 2.928522 5.027618 16 C 1.734033 4.174014 7.184706 2.957537 4.272599 17 C 1.716917 6.253448 9.556126 5.014119 5.939971 18 C 2.539502 6.282677 8.831305 4.117090 5.356485 19 C 8.188612 11.525905 12.373241 8.026635 9.186788 20 C 3.984472 7.575618 9.554483 4.799634 6.069671 21 C 4.696575 8.646026 10.900374 6.117823 7.060231 22 C 6.071608 9.877941 11.714460 7.006400 7.971093 23 C 6.755281 10.156926 11.315935 6.806660 8.012639 24 C 6.293543 9.271073 10.028359 5.655558 7.157122 25 C 4.977578 7.949321 9.074467 4.518077 6.133360 26 C 5.240961 2.369173 3.620518 2.355908 2.961308 27 C 6.417425 3.620924 2.346378 2.650796 3.586506 28 C 7.575817 4.072120 1.344007 4.036458 4.583978 29 C 7.802171 3.615401 2.349706 4.947211 5.053259 30 C 6.869406 2.344325 3.607781 4.795260 4.628402 31 C 5.549513 1.353413 4.062899 3.679246 3.617663 32 H 8.066888 6.859448 6.597263 4.739742 3.123490 33 H 6.730693 3.327916 4.891034 4.257215 2.134192 34 H 4.164124 4.768044 5.749231 0.974567 3.211335 35 H 2.834640 2.249576 6.202397 3.358529 4.122316 36 H 2.452738 7.156626 10.634052 6.077806 6.865252 37 H 4.417634 8.637852 11.406654 6.613485 7.306683 38 H 6.770948 10.732680 12.756601 8.026900 8.819923 39 H 7.120632 9.728825 9.891889 5.845368 7.487140 40 H 4.918627 7.345933 8.076869 3.669627 5.634519 41 H 6.582320 4.511638 2.585811 2.263553 3.718123 42 H 8.834632 4.505934 2.589361 5.990215 6.015619 43 H 7.292473 2.556686 4.508712 5.761354 5.358226 44 H 4.094031 2.295704 6.139561 3.359635 2.079055 45 H 3.531385 3.836880 6.740415 2.705416 2.048341 46 H 4.207482 4.672271 5.544078 2.582968 5.136755 47 H 3.481222 4.401041 6.593437 3.918878 5.940889 48 H 4.619413 3.527798 4.881480 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482079 6.443346 0.000000 9 N 9.226644 11.342749 7.628481 0.000000 10 C 1.319579 1.359508 5.770125 10.036228 0.000000 11 C 2.201611 1.320761 5.661941 11.376864 2.088952 12 C 2.435769 3.602661 3.348460 10.005702 3.475211 13 C 3.281140 4.363901 2.969617 10.015962 4.256211 14 C 4.615675 5.856866 2.477354 10.048671 5.712439 15 C 5.708995 6.853441 3.164230 10.350418 6.722955 16 C 4.749002 6.427863 1.301753 8.885607 6.008120 17 C 6.099306 8.074729 2.308079 7.753205 7.416366 18 C 5.304608 7.403417 1.381215 6.859983 6.612606 19 C 8.300382 10.467820 6.487942 1.157947 9.191708 20 C 5.693806 7.918943 2.466475 5.385839 6.928491 21 C 6.611563 8.855796 3.731815 4.830907 7.810706 22 C 7.333192 9.587423 4.877088 3.508290 8.431453 23 C 7.243618 9.466400 5.082412 2.596086 8.249682 24 C 6.415876 8.595100 4.250706 3.508462 7.417036 25 C 5.585026 7.778852 2.869286 4.832008 6.711788 26 C 3.966894 4.255789 4.433911 11.371275 4.564698 27 C 4.309449 4.309953 5.216097 11.583684 4.638588 28 C 5.373046 4.838836 6.564553 12.912242 5.451628 29 C 6.065413 5.296594 7.223298 13.976328 6.130125 30 C 5.827480 5.248699 6.683730 13.808648 6.073695 31 C 4.845508 4.745993 5.348106 12.568467 5.338825 32 H 2.099663 2.152073 6.403172 9.774121 1.080750 33 H 3.229925 2.150880 6.134320 12.304606 3.150092 34 H 3.217503 4.979446 1.976961 8.180751 4.341025 35 H 5.108580 6.100740 3.321219 10.943530 6.142664 36 H 6.975677 8.973542 3.350934 7.706435 8.281740 37 H 6.982008 9.175318 4.069059 5.637124 8.205639 38 H 8.167521 10.404977 5.836396 3.487778 9.238084 39 H 6.667207 8.741586 4.893223 3.488135 7.547744 40 H 5.161596 7.248553 2.520731 5.647753 6.258878 41 H 4.109485 4.393240 4.984460 10.807247 4.448875 42 H 7.001842 6.003193 8.298369 14.986525 6.937805 43 H 6.624282 5.926032 7.431453 14.701305 6.846826 44 H 3.264475 3.970737 4.034947 10.905975 4.128856 45 H 2.522226 4.196797 2.734175 9.136996 3.756746 46 H 5.583958 6.872669 2.968140 9.612545 6.585674 47 H 6.624212 7.853818 3.464336 10.531124 7.700267 48 H 6.029490 6.830850 4.169252 11.308411 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827469 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956879 2.518744 1.506673 2.483358 17 C 7.216372 4.762528 4.810454 3.914174 4.677898 18 C 6.681679 4.355884 4.268419 3.669688 4.344130 19 C 10.416623 8.933526 8.936511 8.922323 9.254532 20 C 7.409508 5.334404 5.286931 4.936466 5.475224 21 C 8.398709 6.367466 6.524063 6.143312 6.765012 22 C 9.285895 7.447354 7.593884 7.342763 7.879332 23 C 9.287211 7.636996 7.628064 7.536794 7.918069 24 C 8.404590 6.804751 6.607460 6.599827 6.859152 25 C 7.419889 5.607589 5.350493 5.236927 5.548531 26 C 3.205169 2.506618 1.523976 2.531176 3.006355 27 C 3.594044 3.568980 2.537009 3.623710 3.675212 28 C 4.222010 4.698986 3.806990 4.768802 4.683466 29 C 4.521128 5.054612 4.348157 5.121301 5.137051 30 C 4.213006 4.367994 3.843130 4.414477 4.679501 31 C 3.557298 3.090509 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181542 6.619169 7.568812 33 H 1.081515 2.856638 3.538435 4.810238 5.840279 34 H 4.351807 2.646197 1.931005 2.508568 3.070561 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138707 5.719015 5.868391 4.950106 5.679112 37 H 8.633936 6.514801 6.807201 6.304224 7.042334 38 H 10.124780 8.307070 8.553999 8.274184 8.860380 39 H 8.659676 7.269186 6.956561 7.080025 7.201788 40 H 6.866587 5.127110 4.638569 4.612623 4.771419 41 H 3.908482 3.821084 2.739792 3.875014 3.818866 42 H 5.344763 6.099647 5.431097 6.173065 6.106081 43 H 4.865556 5.044486 4.688204 5.085152 5.396686 44 H 2.735434 1.091195 2.189015 2.810152 4.234037 45 H 3.311900 1.091434 2.178565 2.765691 4.189235 46 H 6.002351 4.198432 2.770034 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789753 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758948 2.487256 3.722055 1.400473 26 C 3.861004 6.236260 5.758572 10.318907 6.777138 27 C 4.886595 7.252282 6.584914 10.595250 7.417062 28 C 6.136644 8.537550 7.934976 11.942422 8.798404 29 C 6.574808 8.974373 8.560385 12.966983 9.573350 30 C 5.854583 8.179595 7.946959 12.749743 9.092333 31 C 4.506720 6.814238 6.585726 11.490158 7.752054 32 H 6.804143 8.042611 7.147517 9.022878 7.256884 33 H 5.687866 7.593073 7.199480 11.312896 8.078849 34 H 2.488027 4.243595 3.227800 7.126639 3.828782 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818147 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673665 3.405600 39 H 6.185302 5.879681 4.636446 2.673585 3.405832 40 H 3.776381 4.027545 2.685849 4.597475 2.150748 41 H 4.924710 7.180030 6.336573 9.862505 6.983311 42 H 7.639927 10.041113 9.638479 13.991996 10.646735 43 H 6.488475 8.720478 8.631210 13.624333 9.850674 44 H 3.342562 5.069280 4.941300 9.816937 6.063106 45 H 2.572012 3.923566 3.506243 8.053308 4.429954 46 H 2.756918 4.791077 4.173843 8.553387 5.068236 47 H 2.695009 4.494722 4.395681 9.426619 5.580992 48 H 3.437686 5.711743 5.399018 10.228893 6.520746 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038046 9.086337 9.047952 7.954697 6.739808 27 C 8.738537 9.656451 9.421635 8.214835 7.122581 28 C 10.120454 11.042318 10.789783 9.564607 8.492864 29 C 10.854582 11.875529 11.751698 10.584792 9.432898 30 C 10.305538 11.423905 11.461388 10.390629 9.153047 31 C 8.942649 10.082193 10.175400 9.153635 7.886727 32 H 8.057347 8.513225 8.222653 7.434732 6.917427 33 H 9.090637 10.065565 10.130621 9.236252 8.169390 34 H 5.154214 6.040918 5.872245 4.756062 3.572897 35 H 6.798316 8.069831 8.394565 7.545692 6.169636 36 H 2.924803 4.245393 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129245 8.760771 7.498906 6.507920 42 H 11.933863 12.945200 12.795225 11.608935 10.477284 43 H 11.013742 12.184168 12.307328 11.285670 10.016061 44 H 7.009835 8.170653 8.489938 7.733015 6.498092 45 H 5.365374 6.456651 6.742002 6.029507 4.847038 46 H 6.425021 7.410662 7.279904 6.124875 4.893512 47 H 6.780307 7.933969 8.075653 7.110556 5.798319 48 H 7.825457 8.926263 8.915579 7.805016 6.523228 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532172 5.462009 6.242873 7.012823 7.067966 33 H 3.045912 3.541843 3.909856 3.885638 3.429390 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287319 8.326280 9.605116 10.008579 9.167334 37 H 8.326617 9.165925 10.529940 11.148008 10.475240 38 H 10.060329 10.675462 12.061579 12.863418 12.365186 39 H 8.191132 8.269006 9.570592 10.685180 10.631322 40 H 5.930221 6.197179 7.547906 8.539848 8.353065 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970058 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693908 4.799848 5.516132 5.289566 47 H 4.007518 4.730845 5.656448 5.989887 5.435207 48 H 2.667808 3.178178 3.938529 4.280687 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374546 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969843 4.927915 0.000000 35 H 2.796882 7.125157 4.719164 3.514307 0.000000 36 H 7.806048 8.863865 8.517256 5.284330 5.202042 37 H 9.093741 8.522294 9.255470 5.683277 6.805684 38 H 11.009842 9.281938 10.905785 7.064996 8.938926 39 H 9.467041 7.470022 9.522422 5.036766 8.088367 40 H 7.143064 6.522917 7.582635 2.782103 5.628247 41 H 3.371854 5.124219 4.131590 3.185920 4.516426 42 H 3.388285 7.770975 4.647654 6.937097 6.028659 43 H 2.134573 7.861054 3.941256 6.556686 4.534349 44 H 2.800193 5.165190 2.693358 3.631609 2.579423 45 H 4.099314 4.605135 3.798214 2.526678 3.094746 46 H 4.288232 7.320812 6.178261 2.622832 3.062951 47 H 4.441881 8.546474 6.759161 3.892467 2.514694 48 H 3.111372 7.776529 5.647428 3.724586 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304476 0.000000 38 H 4.709017 2.464096 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753939 4.298274 4.959764 2.479107 0.000000 41 H 8.256800 8.866055 10.171230 7.448365 5.535007 42 H 11.070793 12.231091 13.937439 11.670294 9.564900 43 H 9.656348 11.097763 13.092251 11.580598 9.260358 44 H 5.955215 7.009418 8.973292 8.261382 6.070367 45 H 4.829198 5.475347 7.278118 6.601167 4.538549 46 H 5.804311 6.860682 8.437840 6.352988 4.008955 47 H 5.388543 6.968584 8.867192 7.527317 5.132943 48 H 6.710730 8.105305 9.917947 8.070459 5.680415 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967392 4.507337 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479083 6.126364 4.755357 4.377984 47 H 4.895802 6.910308 6.019845 4.914843 4.848755 48 H 3.518344 5.183178 4.621491 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865378642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000010 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2757 388. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 -0.000002830 -0.000001189 2 9 -0.000000957 -0.000001340 -0.000000274 3 9 0.000000957 0.000002831 0.000000931 4 8 0.000000470 0.000000865 0.000000192 5 7 -0.000001950 0.000000679 0.000000830 6 7 -0.000002126 0.000001460 0.000001169 7 7 -0.000002869 0.000002089 0.000001623 8 7 0.000000601 -0.000001045 -0.000000240 9 7 0.000001337 0.000001203 0.000000203 10 6 -0.000002579 0.000002234 0.000001607 11 6 -0.000002480 0.000001139 0.000001168 12 6 -0.000001321 -0.000000222 0.000000262 13 6 -0.000000103 -0.000000058 0.000000125 14 6 0.000000535 -0.000001104 -0.000000688 15 6 0.000001809 -0.000000878 -0.000000850 16 6 0.000000468 -0.000001511 -0.000000698 17 6 0.000000341 -0.000002600 -0.000001105 18 6 0.000000557 -0.000001442 -0.000000887 19 6 0.000001001 0.000000917 -0.000000106 20 6 0.000000553 -0.000000846 -0.000000588 21 6 0.000000205 -0.000001379 -0.000000732 22 6 0.000000412 -0.000000879 -0.000000444 23 6 0.000001081 0.000000163 -0.000000131 24 6 0.000001365 0.000000754 -0.000000028 25 6 0.000001142 0.000000227 -0.000000203 26 6 -0.000000060 0.000000350 0.000000224 27 6 0.000000630 0.000001406 0.000000363 28 6 0.000000516 0.000001826 0.000000504 29 6 0.000000037 0.000001110 0.000000503 30 6 -0.000000381 0.000000036 0.000000102 31 6 -0.000000668 -0.000000147 -0.000000051 32 1 -0.000002768 0.000002909 0.000001951 33 1 -0.000002562 0.000000783 0.000000992 34 1 0.000000448 0.000000527 0.000000119 35 1 0.000000087 -0.000001699 -0.000000753 36 1 0.000000025 -0.000003212 -0.000001334 37 1 -0.000000256 -0.000002223 -0.000000818 38 1 0.000000051 -0.000001242 -0.000000511 39 1 0.000001816 0.000001585 0.000000141 40 1 0.000001530 0.000000581 -0.000000160 41 1 0.000000846 0.000001974 0.000000608 42 1 0.000000096 0.000001432 0.000000581 43 1 -0.000000810 -0.000000506 0.000000040 44 1 -0.000001867 -0.000000893 0.000000111 45 1 -0.000001468 -0.000000585 0.000000182 46 1 0.000002246 -0.000000210 -0.000000678 47 1 0.000002244 -0.000001614 -0.000001266 48 1 0.000001910 -0.000000614 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003212 RMS 0.000001228 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 0.000000049 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= 1.77D-11 DEPred=-4.34D-12 R=-4.09D+00 Trust test=-4.09D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.81285666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92730 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08177 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A59 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-3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000027 0.000004 NO Predicted change in Energy=-1.717585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962943 7.948385 6.665679 2 9 0 -2.010538 10.803470 2.889441 3 9 0 2.351600 9.527636 -0.056460 4 8 0 1.107012 8.410762 4.443523 5 7 0 1.133739 11.171725 5.057058 6 7 0 2.183315 10.902759 5.859244 7 7 0 2.699741 12.558032 4.411430 8 7 0 -0.483228 7.355964 6.490848 9 7 0 3.712819 4.223666 12.038427 10 6 0 3.095120 11.758199 5.437200 11 6 0 1.460167 12.154689 4.198877 12 6 0 -0.086832 10.393326 5.138216 13 6 0 -0.044895 9.172992 4.183265 14 6 0 -1.330322 8.308395 4.366564 15 6 0 -1.303914 7.079803 3.447416 16 6 0 -1.463444 7.861297 5.799200 17 6 0 -2.194596 7.256480 8.036341 18 6 0 -0.876031 7.013205 7.769902 19 6 0 2.938064 4.697126 11.319796 20 6 0 0.107410 6.424093 8.696808 21 6 0 -0.143050 6.371252 10.074295 22 6 0 0.779551 5.802765 10.938205 23 6 0 1.975694 5.284837 10.427224 24 6 0 2.242332 5.339643 9.054878 25 6 0 1.310078 5.907221 8.199055 26 6 0 0.061693 9.664237 2.744578 27 6 0 1.175946 9.352367 1.966559 28 6 0 1.266829 9.841246 0.672426 29 6 0 0.287973 10.639822 0.103550 30 6 0 -0.828563 10.956965 0.870721 31 6 0 -0.919295 10.467333 2.162855 32 1 0 4.075975 11.811386 5.887885 33 1 0 0.771411 12.538887 3.458821 34 1 0 0.972244 7.973989 5.304249 35 1 0 -2.195425 8.928849 4.119156 36 1 0 -2.751073 7.052225 8.938987 37 1 0 -1.057145 6.791621 10.479512 38 1 0 0.584289 5.764998 12.003815 39 1 0 3.171253 4.936921 8.667217 40 1 0 1.505694 5.947118 7.133794 41 1 0 1.965956 8.735311 2.374572 42 1 0 0.401517 11.001084 -0.911399 43 1 0 -1.627589 11.577852 0.483131 44 1 0 -0.935386 11.038223 4.904187 45 1 0 -0.170944 10.053489 6.171979 46 1 0 -0.416175 6.479067 3.656009 47 1 0 -2.191948 6.465892 3.611690 48 1 0 -1.283445 7.386402 2.399234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828929 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660075 4.226031 4.800652 0.000000 5 N 5.455308 3.836751 5.507657 2.828437 0.000000 6 N 5.988542 5.139843 6.075758 3.061493 1.348130 7 N 7.641759 5.251825 5.409856 4.442709 2.188846 8 N 2.555487 5.214222 7.457859 2.798750 4.385245 9 N 9.343755 12.639406 13.276720 9.055637 10.181684 10 C 7.261127 5.785354 5.975662 4.018122 2.082180 11 C 6.583464 3.947937 5.079759 3.768496 1.345083 12 C 4.072210 2.987617 5.803450 2.416282 1.449926 13 C 4.022069 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882707 2.440697 3.840188 15 C 3.723444 3.830973 5.624217 2.928523 5.027617 16 C 1.734033 4.174014 7.184706 2.957535 4.272595 17 C 1.716917 6.253447 9.556123 5.014112 5.939957 18 C 2.539502 6.282683 8.831302 4.117088 5.356490 19 C 8.188612 11.525927 12.373236 8.026641 9.186833 20 C 3.984472 7.575629 9.554479 4.799634 6.069691 21 C 4.696574 8.646051 10.900378 6.117831 7.060269 22 C 6.071608 9.877968 11.714463 7.006409 7.971140 23 C 6.755282 10.156945 11.315931 6.806665 8.012679 24 C 6.293544 9.271080 10.028345 5.655556 7.157145 25 C 4.977580 7.949323 9.074453 4.518072 6.133371 26 C 5.240954 2.369173 3.620518 2.355908 2.961311 27 C 6.417421 3.620924 2.346378 2.650797 3.586507 28 C 7.575815 4.072120 1.344007 4.036459 4.583982 29 C 7.802168 3.615401 2.349706 4.947212 5.053265 30 C 6.869401 2.344325 3.607781 4.795260 4.628410 31 C 5.549506 1.353413 4.062899 3.679246 3.617669 32 H 8.066852 6.859460 6.597288 4.739742 3.123489 33 H 6.730679 3.327928 4.890995 4.257192 2.134192 34 H 4.164114 4.768044 5.749230 0.974568 3.211339 35 H 2.834638 2.249575 6.202399 3.358529 4.122316 36 H 2.452737 7.156622 10.634049 6.077798 6.865232 37 H 4.417634 8.637885 11.406666 6.613497 7.306729 38 H 6.770948 10.732714 12.756609 8.026912 8.819979 39 H 7.120634 9.728826 9.891867 5.845362 7.487155 40 H 4.918630 7.345923 8.076845 3.669612 5.634510 41 H 6.582317 4.511638 2.585811 2.263554 3.718122 42 H 8.834629 4.505934 2.589362 5.990215 6.015626 43 H 7.292468 2.556686 4.508712 5.761354 5.358234 44 H 4.094012 2.295705 6.139558 3.359635 2.079056 45 H 3.531354 3.836878 6.740416 2.705417 2.048341 46 H 4.207498 4.672268 5.544076 2.582969 5.136752 47 H 3.481246 4.401038 6.593438 3.918878 5.940888 48 H 4.619425 3.527793 4.881483 3.307978 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482090 6.443353 0.000000 9 N 9.226699 11.342798 7.628481 0.000000 10 C 1.319579 1.359508 5.770132 10.036281 0.000000 11 C 2.201611 1.320761 5.661950 11.376912 2.088952 12 C 2.435769 3.602661 3.348479 10.005746 3.475211 13 C 3.281146 4.363896 2.969624 10.015977 4.256212 14 C 4.615676 5.856863 2.477353 10.048670 5.712438 15 C 5.709000 6.853435 3.164218 10.350391 6.722956 16 C 4.748994 6.427857 1.301753 8.885607 6.008111 17 C 6.099280 8.074713 2.308079 7.753206 7.416341 18 C 5.304605 7.403417 1.381215 6.859984 6.612602 19 C 8.300431 10.467864 6.487942 1.157947 9.191755 20 C 5.693821 7.918956 2.466474 5.385840 6.928503 21 C 6.611595 8.855832 3.731819 4.830907 7.810737 22 C 7.333235 9.587469 4.877091 3.508290 8.431495 23 C 7.243659 9.466435 5.082412 2.596086 8.249720 24 C 6.415904 8.595114 4.250703 3.508461 7.417055 25 C 5.585039 7.778853 2.869281 4.832008 6.711793 26 C 3.966908 4.255789 4.433915 11.371286 4.564709 27 C 4.309467 4.309946 5.216098 11.583688 4.638600 28 C 5.373066 4.838834 6.564553 12.912244 5.451645 29 C 6.065433 5.296601 7.223300 13.976334 6.130144 30 C 5.827496 5.248711 6.683734 13.808662 6.073714 31 C 4.845521 4.746002 5.348112 12.568483 5.338839 32 H 2.099663 2.152073 6.403177 9.774177 1.080750 33 H 3.229925 2.150881 6.134330 12.304650 3.150092 34 H 3.217515 4.979440 1.976960 8.180760 4.341028 35 H 5.108580 6.100742 3.321221 10.943534 6.142665 36 H 6.975644 8.973520 3.350934 7.706437 8.281707 37 H 6.982042 9.175365 4.069066 5.637124 8.205676 38 H 8.167572 10.405036 5.836400 3.487779 9.238137 39 H 6.667230 8.741590 4.893218 3.488135 7.547758 40 H 5.161592 7.248532 2.520721 5.647753 6.258864 41 H 4.109503 4.393225 4.984459 10.807245 4.448882 42 H 7.001863 6.003202 8.298369 14.986531 6.937826 43 H 6.624298 5.926050 7.431458 14.701321 6.846846 44 H 3.264473 3.970741 4.034969 10.906025 4.128856 45 H 2.522221 4.196797 2.734198 9.137049 3.756742 46 H 5.583964 6.872658 2.968124 9.612511 6.585672 47 H 6.624215 7.853813 3.464319 10.531085 7.700266 48 H 6.029499 6.830847 4.169242 11.308386 6.893017 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340056 1.550131 0.000000 14 C 4.754884 2.547283 1.559952 0.000000 15 C 5.827462 3.914017 2.551087 1.534592 0.000000 16 C 5.435232 2.956879 2.518743 1.506673 2.483359 17 C 7.216362 4.762520 4.810450 3.914174 4.677902 18 C 6.681684 4.355895 4.268422 3.669687 4.344123 19 C 10.416666 8.933567 8.936526 8.922321 9.254507 20 C 7.409526 5.334427 5.286938 4.936464 5.475209 21 C 8.398750 6.367505 6.524080 6.143316 6.764997 22 C 9.285942 7.447398 7.593902 7.342766 7.879313 23 C 9.287246 7.637033 7.628076 7.536793 7.918046 24 C 8.404605 6.804774 6.607464 6.599821 6.859129 25 C 7.419893 5.607604 5.350493 5.236920 5.548511 26 C 3.205162 2.506618 1.523976 2.531176 3.006354 27 C 3.594028 3.568980 2.537009 3.623711 3.675213 28 C 4.221997 4.698986 3.806990 4.768803 4.683466 29 C 4.521124 5.054612 4.348157 5.121301 5.137050 30 C 4.213010 4.367995 3.843130 4.414477 4.679498 31 C 3.557302 3.090509 2.553811 3.112280 3.643266 32 H 3.132580 4.461149 5.181546 6.619169 7.568815 33 H 1.081515 2.856639 3.538421 4.810233 5.840266 34 H 4.351801 2.646204 1.931006 2.508564 3.070553 35 H 4.876039 2.762127 2.165293 1.092967 2.159861 36 H 8.138693 5.719002 5.868384 4.950105 5.679118 37 H 8.633987 6.514846 6.807224 6.304233 7.042324 38 H 10.124840 8.307122 8.554022 8.274189 8.860361 39 H 8.659680 7.269203 6.956560 7.080016 7.201763 40 H 6.866568 5.127108 4.638557 4.612611 4.771400 41 H 3.908460 3.821084 2.739792 3.875015 3.818868 42 H 5.344760 6.099648 5.431096 6.173065 6.106079 43 H 4.865566 5.044487 4.688204 5.085151 5.396683 44 H 2.735440 1.091195 2.189015 2.810155 4.234039 45 H 3.311902 1.091435 2.178565 2.765689 4.189233 46 H 6.002338 4.198432 2.770033 2.164948 1.092005 47 H 6.785657 4.710259 3.502132 2.169575 1.092006 48 H 5.788150 4.239752 2.812237 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608749 5.702042 0.000000 20 C 3.595729 2.535413 1.474233 4.227893 0.000000 21 C 4.715943 3.024191 2.501918 3.721187 1.401069 22 C 5.973102 4.402233 3.774157 2.455041 2.421091 23 C 6.315411 5.195673 4.263912 1.438140 2.789754 24 C 5.539942 4.939435 3.765124 2.454939 2.421185 25 C 4.155736 3.758952 2.487256 3.722055 1.400473 26 C 3.861004 6.236256 5.758574 10.318918 6.777143 27 C 4.886594 7.252279 6.584912 10.595252 7.417062 28 C 6.136643 8.537548 7.934974 11.942424 8.798403 29 C 6.574807 8.974371 8.560386 12.966989 9.573352 30 C 5.854583 8.179594 7.946962 12.749755 9.092339 31 C 4.506720 6.814236 6.585730 11.490173 7.752061 32 H 6.804133 8.042580 7.147509 9.022926 7.256892 33 H 5.687865 7.593070 7.199489 11.312937 8.078868 34 H 2.488021 4.243586 3.227796 7.126646 3.828782 35 H 2.120851 4.259243 4.328791 9.803540 5.703661 36 H 3.488674 1.079887 2.209992 6.601592 2.936685 37 H 4.818154 2.734771 2.724681 4.588538 2.160856 38 H 6.861846 5.068291 4.649363 2.673666 3.405601 39 H 6.185298 5.879685 4.636446 2.673585 3.405832 40 H 3.776374 4.027551 2.685849 4.597475 2.150748 41 H 4.924709 7.180025 6.336570 9.862503 6.983308 42 H 7.639926 10.041111 9.638479 13.992001 10.646736 43 H 6.488475 8.720478 8.631214 13.624348 9.850682 44 H 3.342567 5.069278 4.941317 9.816983 6.063134 45 H 2.572009 3.923554 3.506256 8.053358 4.429984 46 H 2.756918 4.791082 4.173834 8.553354 5.068217 47 H 2.695009 4.494728 4.395671 9.426583 5.580970 48 H 3.437686 5.711746 5.399012 10.228869 6.520732 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792008 2.407311 1.386966 0.000000 26 C 8.038061 9.086352 9.047960 7.954696 6.739803 27 C 8.738546 9.656460 9.421637 8.214828 7.122571 28 C 10.120463 11.042326 10.789784 9.564598 8.492853 29 C 10.854595 11.875543 11.751703 10.584786 9.432890 30 C 10.305556 11.423924 11.461398 10.390627 9.153042 31 C 8.942669 10.082214 10.175412 9.153637 7.886725 32 H 8.057373 8.513264 8.222689 7.434752 6.917431 33 H 9.090680 10.065614 10.130655 9.236264 8.169392 34 H 5.154221 6.040927 5.872250 4.756062 3.572893 35 H 6.798325 8.069839 8.394568 7.545690 6.169632 36 H 2.924796 4.245389 5.261257 5.280195 4.283862 37 H 1.084657 2.135811 3.386922 3.876128 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392078 2.145280 1.083807 41 H 8.326008 9.129249 8.760768 7.498895 6.507908 42 H 11.933875 12.945213 12.795229 11.608927 10.477275 43 H 11.013763 12.184191 12.307342 11.285671 10.016058 44 H 7.009881 8.170703 8.489980 7.733042 6.498110 45 H 5.365419 6.456702 6.742047 6.029540 4.847061 46 H 6.425000 7.410636 7.279875 6.124846 4.893488 47 H 6.780281 7.933938 8.075620 7.110526 5.798295 48 H 7.825445 8.926246 8.915558 7.804993 6.523209 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718916 2.393321 1.384769 32 H 5.532185 5.462027 6.242897 7.012849 7.067988 33 H 3.045891 3.541809 3.909822 3.885615 3.429382 34 H 3.199680 3.616849 5.002720 5.884060 5.638903 35 H 2.743145 4.022336 4.969871 5.021931 4.066190 36 H 7.287315 8.326276 9.605113 10.008576 9.167331 37 H 8.326639 9.165941 10.529957 11.148030 10.475267 38 H 10.060350 10.675476 12.061593 12.863438 12.365212 39 H 8.191125 8.268992 9.570575 10.685166 10.631313 40 H 5.930205 6.197159 7.547885 8.539828 8.353049 41 H 2.150820 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991177 4.918364 4.970055 4.035699 45 H 3.457270 4.471157 5.688350 6.113937 5.417756 46 H 3.347294 3.693906 4.799845 5.516129 5.289562 47 H 4.007517 4.730846 5.656449 5.989887 5.435206 48 H 2.667807 3.178180 3.938531 4.280685 3.910524 31 32 33 34 35 31 C 0.000000 32 H 6.374562 0.000000 33 H 2.971423 4.165303 0.000000 34 H 4.434302 4.969848 4.927903 0.000000 35 H 2.796883 7.125158 4.719167 3.514304 0.000000 36 H 7.806044 8.863826 8.517251 5.284321 5.202041 37 H 9.093769 8.522323 9.255527 5.683288 6.805699 38 H 11.009869 9.281987 10.905848 7.065008 8.938938 39 H 9.467036 7.470039 9.522422 5.036763 8.088361 40 H 7.143049 6.522904 7.582613 2.782088 5.628236 41 H 3.371854 5.124234 4.131552 3.185919 4.516428 42 H 3.388285 7.771003 4.647632 6.937097 6.028661 43 H 2.134573 7.861077 3.941258 6.556686 4.534350 44 H 2.800192 5.165189 2.693369 3.631615 2.579424 45 H 4.099314 4.605131 3.798219 2.526688 3.094741 46 H 4.288229 7.320813 6.178242 2.622823 3.062951 47 H 4.441880 8.546474 6.759152 3.892458 2.514695 48 H 3.111369 7.776538 5.647412 3.724581 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304457 0.000000 38 H 4.709009 2.464095 0.000000 39 H 6.294625 4.960209 4.302439 0.000000 40 H 4.753950 4.298274 4.959764 2.479106 0.000000 41 H 8.256796 8.866065 10.171238 7.448348 5.534985 42 H 11.070791 12.231113 13.937459 11.670278 9.564879 43 H 9.656345 11.097794 13.092281 11.580591 9.260342 44 H 5.955208 7.009472 8.973351 8.261402 6.070368 45 H 4.829180 5.475397 7.278176 6.601194 4.538556 46 H 5.804319 6.860665 8.437814 6.352957 4.008933 47 H 5.388553 6.968562 8.867160 7.527286 5.132924 48 H 6.710735 8.105298 9.917931 8.070433 5.680395 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485548 5.967389 4.507336 0.000000 45 H 4.552388 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479079 6.126360 4.755358 4.377984 47 H 4.895803 6.910308 6.019843 4.914845 4.848752 48 H 3.518348 5.183176 4.621487 4.442041 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722451 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8861704102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000057 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1362 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2038 58. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000321 -0.000003018 -0.000001222 2 9 -0.000001033 -0.000001263 -0.000000270 3 9 0.000001048 0.000002810 0.000000795 4 8 0.000000395 0.000000786 0.000000300 5 7 -0.000002109 0.000000766 0.000000764 6 7 -0.000001878 0.000001316 0.000001079 7 7 -0.000002909 0.000002087 0.000001741 8 7 0.000000547 -0.000000637 -0.000000871 9 7 0.000001184 0.000001393 0.000000075 10 6 -0.000002519 0.000002265 0.000001583 11 6 -0.000002603 0.000001225 0.000001224 12 6 -0.000001413 -0.000000415 0.000000233 13 6 -0.000000208 0.000000080 -0.000000079 14 6 0.000000677 -0.000000979 -0.000000465 15 6 0.000001770 -0.000000899 -0.000000821 16 6 0.000000301 -0.000001603 -0.000000787 17 6 -0.000000121 -0.000002592 -0.000001045 18 6 0.000000348 -0.000001476 -0.000000642 19 6 0.000001398 0.000000594 0.000000233 20 6 0.000000683 -0.000000935 -0.000000364 21 6 0.000000243 -0.000001463 -0.000000502 22 6 0.000000345 -0.000000751 -0.000000515 23 6 0.000000826 0.000000315 -0.000000150 24 6 0.000001301 0.000000753 -0.000000194 25 6 0.000001348 0.000000118 -0.000000315 26 6 0.000000081 0.000000403 0.000000005 27 6 0.000000279 0.000001452 0.000000600 28 6 0.000000457 0.000001739 0.000000747 29 6 0.000000113 0.000001176 0.000000352 30 6 -0.000000503 0.000000095 0.000000207 31 6 -0.000000224 -0.000000483 0.000000113 32 1 -0.000002769 0.000002886 0.000001929 33 1 -0.000002518 0.000000793 0.000001045 34 1 0.000000543 0.000000585 0.000000013 35 1 0.000000143 -0.000001755 -0.000000707 36 1 0.000000084 -0.000003243 -0.000001311 37 1 -0.000000254 -0.000002167 -0.000000841 38 1 0.000000091 -0.000001204 -0.000000530 39 1 0.000001846 0.000001547 0.000000147 40 1 0.000001490 0.000000558 -0.000000210 41 1 0.000000807 0.000002002 0.000000555 42 1 0.000000109 0.000001458 0.000000542 43 1 -0.000000849 -0.000000446 0.000000011 44 1 -0.000001801 -0.000000886 0.000000144 45 1 -0.000001442 -0.000000513 0.000000175 46 1 0.000002196 -0.000000182 -0.000000715 47 1 0.000002256 -0.000001635 -0.000001289 48 1 0.000001922 -0.000000657 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003243 RMS 0.000001230 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 0.000000071 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= 1.77D-11 DEPred=-1.72D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-9.99155226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 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 0.000188 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.701943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962965 7.948312 6.665646 2 9 0 -2.010525 10.803491 2.889466 3 9 0 2.351589 9.527651 -0.056467 4 8 0 1.107006 8.410730 4.443505 5 7 0 1.133755 11.171694 5.057069 6 7 0 2.183348 10.902701 5.859224 7 7 0 2.699744 12.558022 4.411453 8 7 0 -0.483233 7.355957 6.490839 9 7 0 3.712840 4.223765 12.038458 10 6 0 3.095144 11.758155 5.437188 11 6 0 1.460164 12.154686 4.198914 12 6 0 -0.086817 10.393296 5.138229 13 6 0 -0.044895 9.172975 4.183262 14 6 0 -1.330329 8.308388 4.366554 15 6 0 -1.303935 7.079806 3.447390 16 6 0 -1.463454 7.861271 5.799183 17 6 0 -2.194617 7.256415 8.036312 18 6 0 -0.876042 7.013179 7.769885 19 6 0 2.938078 4.697201 11.319818 20 6 0 0.107405 6.424091 8.696801 21 6 0 -0.143044 6.371292 10.074292 22 6 0 0.779564 5.802830 10.938211 23 6 0 1.975701 5.284885 10.427236 24 6 0 2.242328 5.339649 9.054885 25 6 0 1.310068 5.907203 8.199053 26 6 0 0.061694 9.664238 2.744581 27 6 0 1.175940 9.352366 1.966554 28 6 0 1.266823 9.841262 0.672427 29 6 0 0.287974 10.639857 0.103565 30 6 0 -0.828556 10.957001 0.870744 31 6 0 -0.919288 10.467351 2.162872 32 1 0 4.076009 11.811325 5.887854 33 1 0 0.771394 12.538909 3.458885 34 1 0 0.972243 7.973962 5.304234 35 1 0 -2.195427 8.928852 4.119155 36 1 0 -2.751097 7.052136 8.938949 37 1 0 -1.057134 6.791678 10.479503 38 1 0 0.584311 5.765097 12.003824 39 1 0 3.171245 4.936912 8.667229 40 1 0 1.505675 5.947067 7.133789 41 1 0 1.965945 8.735297 2.374556 42 1 0 0.401519 11.001131 -0.911379 43 1 0 -1.627576 11.577901 0.483167 44 1 0 -0.935370 11.038200 4.904214 45 1 0 -0.170922 10.053447 6.171988 46 1 0 -0.416202 6.479058 3.655974 47 1 0 -2.191975 6.465902 3.611657 48 1 0 -1.283464 7.386417 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828946 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660087 4.226032 4.800651 0.000000 5 N 5.455349 3.836740 5.507654 2.828444 0.000000 6 N 5.988595 5.139832 6.075728 3.061485 1.348130 7 N 7.641799 5.251805 5.409868 4.442732 2.188846 8 N 2.555487 5.214211 7.457860 2.798746 4.385224 9 N 9.343753 12.639373 13.276725 9.055625 10.181610 10 C 7.261178 5.785338 5.975640 4.018128 2.082180 11 C 6.583497 3.947920 5.079786 3.768521 1.345083 12 C 4.072245 2.987616 5.803450 2.416283 1.449926 13 C 4.022084 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723420 3.830976 5.624216 2.928522 5.027618 16 C 1.734033 4.174014 7.184707 2.957538 4.272602 17 C 1.716917 6.253451 9.556127 5.014122 5.939979 18 C 2.539502 6.282675 8.831306 4.117091 5.356482 19 C 8.188611 11.525896 12.373240 8.026631 9.186766 20 C 3.984471 7.575613 9.554484 4.799632 6.069661 21 C 4.696575 8.646016 10.900371 6.117818 7.060213 22 C 6.071608 9.877929 11.714457 7.006394 7.971071 23 C 6.755281 10.156918 11.315935 6.806656 8.012620 24 C 6.293542 9.271069 10.028362 5.655557 7.157110 25 C 4.977577 7.949320 9.074471 4.518078 6.133353 26 C 5.240965 2.369173 3.620518 2.355908 2.961307 27 C 6.417427 3.620924 2.346378 2.650796 3.586505 28 C 7.575819 4.072120 1.344007 4.036457 4.583976 29 C 7.802175 3.615401 2.349706 4.947211 5.053256 30 C 6.869411 2.344324 3.607781 4.795260 4.628399 31 C 5.549518 1.353413 4.062898 3.679245 3.617660 32 H 8.066907 6.859443 6.597253 4.739743 3.123490 33 H 6.730701 3.327911 4.891053 4.257226 2.134192 34 H 4.164129 4.768044 5.749231 0.974567 3.211334 35 H 2.834641 2.249576 6.202397 3.358529 4.122314 36 H 2.452739 7.156630 10.634054 6.077809 6.865262 37 H 4.417635 8.637838 11.406647 6.613479 7.306663 38 H 6.770948 10.732665 12.756595 8.026893 8.819897 39 H 7.120632 9.728824 9.891895 5.845369 7.487130 40 H 4.918626 7.345937 8.076877 3.669632 5.634520 41 H 6.582321 4.511638 2.585811 2.263552 3.718124 42 H 8.834635 4.505935 2.589361 5.990215 6.015616 43 H 7.292478 2.556685 4.508712 5.761353 5.358222 44 H 4.094043 2.295704 6.139562 3.359635 2.079054 45 H 3.531402 3.836881 6.740414 2.705416 2.048342 46 H 4.207474 4.672271 5.544078 2.582968 5.136756 47 H 3.481208 4.401041 6.593437 3.918878 5.940890 48 H 4.619406 3.527799 4.881481 3.307975 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482073 6.443342 0.000000 9 N 9.226617 11.342724 7.628482 0.000000 10 C 1.319579 1.359508 5.770122 10.036201 0.000000 11 C 2.201611 1.320761 5.661935 11.376841 2.088952 12 C 2.435770 3.602660 3.348451 10.005681 3.475211 13 C 3.281138 4.363904 2.969613 10.015954 4.256211 14 C 4.615674 5.856867 2.477354 10.048672 5.712440 15 C 5.708994 6.853445 3.164237 10.350432 6.722957 16 C 4.749006 6.427867 1.301753 8.885607 6.008124 17 C 6.099318 8.074738 2.308079 7.753205 7.416379 18 C 5.304608 7.403417 1.381215 6.859983 6.612608 19 C 8.300357 10.467798 6.487942 1.157946 9.191685 20 C 5.693798 7.918935 2.466475 5.385839 6.928485 21 C 6.611548 8.855779 3.731813 4.830907 7.810691 22 C 7.333171 9.587401 4.877087 3.508290 8.431432 23 C 7.243597 9.466382 5.082413 2.596086 8.249663 24 C 6.415862 8.595092 4.250708 3.508462 7.417024 25 C 5.585017 7.778850 2.869288 4.832008 6.711783 26 C 3.966888 4.255791 4.433909 11.371269 4.564695 27 C 4.309442 4.309958 5.216096 11.583681 4.638585 28 C 5.373037 4.838839 6.564552 12.912239 5.451622 29 C 6.065405 5.296592 7.223297 13.976323 6.130117 30 C 5.827473 5.248694 6.683728 13.808641 6.073688 31 C 4.845503 4.745989 5.348104 12.568459 5.338819 32 H 2.099663 2.152073 6.403169 9.774093 1.080750 33 H 3.229925 2.150880 6.134315 12.304584 3.150092 34 H 3.217499 4.979450 1.976960 8.180747 4.341025 35 H 5.108580 6.100738 3.321218 10.943528 6.142663 36 H 6.975694 8.973554 3.350934 7.706433 8.281756 37 H 6.981992 9.175297 4.069056 5.637125 8.205622 38 H 8.167497 10.404949 5.836394 3.487778 9.238058 39 H 6.667193 8.741581 4.893226 3.488135 7.547735 40 H 5.161595 7.248561 2.520736 5.647754 6.258882 41 H 4.109478 4.393248 4.984459 10.807245 4.448873 42 H 7.001833 6.003190 8.298368 14.986521 6.937796 43 H 6.624276 5.926025 7.431451 14.701296 6.846818 44 H 3.264476 3.970734 4.034937 10.905953 4.128855 45 H 2.522229 4.196797 2.734164 9.136972 3.756747 46 H 5.583958 6.872675 2.968148 9.612563 6.585677 47 H 6.624213 7.853822 3.464345 10.531144 7.700269 48 H 6.029488 6.830853 4.169257 11.308425 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340068 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827473 3.914017 2.551087 1.534592 0.000000 16 C 5.435239 2.956880 2.518745 1.506673 2.483358 17 C 7.216378 4.762533 4.810457 3.914175 4.677896 18 C 6.681676 4.355879 4.268418 3.669688 4.344134 19 C 10.416602 8.933506 8.936504 8.922323 9.254545 20 C 7.409499 5.334393 5.286927 4.936466 5.475232 21 C 8.398691 6.367448 6.524055 6.143310 6.765020 22 C 9.285872 7.447334 7.593875 7.342761 7.879342 23 C 9.287193 7.636978 7.628057 7.536794 7.918081 24 C 8.404581 6.804739 6.607457 6.599829 6.859164 25 C 7.419885 5.607581 5.350492 5.236930 5.548541 26 C 3.205173 2.506617 1.523976 2.531176 3.006355 27 C 3.594052 3.568979 2.537009 3.623710 3.675212 28 C 4.222016 4.698986 3.806990 4.768802 4.683466 29 C 4.521130 5.054612 4.348157 5.121301 5.137052 30 C 4.213004 4.367994 3.843130 4.414478 4.679501 31 C 3.557297 3.090508 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181542 6.619170 7.568813 33 H 1.081515 2.856638 3.538441 4.810241 5.840285 34 H 4.351811 2.646194 1.931005 2.508570 3.070565 35 H 4.876035 2.762127 2.165293 1.092967 2.159861 36 H 8.138715 5.719022 5.868394 4.950106 5.679108 37 H 8.633912 6.514781 6.807191 6.304220 7.042339 38 H 10.124752 8.307047 8.553988 8.274181 8.860390 39 H 8.659671 7.269177 6.956561 7.080030 7.201802 40 H 6.866593 5.127108 4.638572 4.612629 4.771430 41 H 3.908493 3.821084 2.739791 3.875013 3.818866 42 H 5.344765 6.099647 5.431097 6.173066 6.106081 43 H 4.865552 5.044486 4.688204 5.085152 5.396687 44 H 2.735430 1.091195 2.189014 2.810150 4.234036 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002357 4.198432 2.770034 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788162 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155741 3.758946 2.487256 3.722055 1.400474 26 C 3.861005 6.236262 5.758571 10.318902 6.777136 27 C 4.886595 7.252284 6.584913 10.595246 7.417061 28 C 6.136644 8.537552 7.934975 11.942419 8.798402 29 C 6.574808 8.974375 8.560385 12.966979 9.573348 30 C 5.854584 8.179598 7.946958 12.749736 9.092330 31 C 4.506720 6.814240 6.585725 11.490151 7.752050 32 H 6.804148 8.042625 7.147521 9.022853 7.256880 33 H 5.687868 7.593076 7.199476 11.312876 8.078840 34 H 2.488030 4.243598 3.227801 7.126635 3.828781 35 H 2.120851 4.259244 4.328789 9.803535 5.703657 36 H 3.488676 1.079887 2.209991 6.601588 2.936683 37 H 4.818144 2.734781 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405600 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027542 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336573 9.862503 6.983311 42 H 7.639927 10.041115 9.638479 13.991992 10.646733 43 H 6.488475 8.720480 8.631209 13.624326 9.850671 44 H 3.342561 5.069283 4.941294 9.816916 6.063093 45 H 2.572014 3.923574 3.506237 8.053285 4.429941 46 H 2.756917 4.791075 4.173848 8.553404 5.068246 47 H 2.695008 4.494717 4.395686 9.426638 5.581002 48 H 3.437686 5.711741 5.399021 10.228906 6.520753 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038039 9.086329 9.047947 7.954696 6.739808 27 C 8.738532 9.656446 9.421632 8.214836 7.122583 28 C 10.120448 11.042312 10.789781 9.564608 8.492867 29 C 10.854576 11.875522 11.751694 10.584793 9.432901 30 C 10.305530 11.423896 11.461382 10.390628 9.153048 31 C 8.942641 10.082183 10.175393 9.153633 7.886727 32 H 8.057334 8.513205 8.222634 7.434721 6.917422 33 H 9.090617 10.065542 10.130604 9.236245 8.169387 34 H 5.154209 6.040913 5.872241 4.756060 3.572898 35 H 6.798312 8.069826 8.394563 7.545693 6.169637 36 H 2.924806 4.245394 5.261253 5.280184 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326001 9.129241 8.760770 7.498907 6.507922 42 H 11.933856 12.945193 12.795222 11.608936 10.477287 43 H 11.013733 12.184158 12.307322 11.285669 10.016061 44 H 7.009815 8.170630 8.489919 7.733002 6.498083 45 H 5.365354 6.456628 6.741981 6.029492 4.847027 46 H 6.425032 7.410675 7.279920 6.124890 4.893525 47 H 6.780318 7.933983 8.075669 7.110571 5.798332 48 H 7.825464 8.926272 8.915591 7.805028 6.523238 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532167 5.462002 6.242864 7.012812 7.067957 33 H 3.045921 3.541859 3.909872 3.885649 3.429394 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287322 8.326282 9.605118 10.008582 9.167337 37 H 8.326607 9.165917 10.529932 11.147999 10.475228 38 H 10.060319 10.675454 12.061571 12.863408 12.365174 39 H 8.191134 8.269009 9.570596 10.685184 10.631324 40 H 5.930227 6.197185 7.547913 8.539855 8.353071 41 H 2.150819 1.082288 2.146898 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918368 4.970059 4.035701 45 H 3.457270 4.471156 5.688348 6.113937 5.417756 46 H 3.347297 3.693908 4.799848 5.516133 5.289567 47 H 4.007518 4.730845 5.656449 5.989888 5.435208 48 H 2.667808 3.178179 3.938530 4.280688 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374539 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434302 4.969842 4.927920 0.000000 35 H 2.796883 7.125156 4.719162 3.514308 0.000000 36 H 7.806052 8.863884 8.517261 5.284334 5.202043 37 H 9.093729 8.522280 9.255444 5.683272 6.805677 38 H 11.009829 9.281913 10.905756 7.064990 8.938920 39 H 9.467041 7.470012 9.522420 5.036766 8.088370 40 H 7.143069 6.522921 7.582643 2.782108 5.628251 41 H 3.371853 5.124215 4.131608 3.185920 4.516426 42 H 3.388285 7.770963 4.647664 6.937098 6.028660 43 H 2.134573 7.861044 3.941255 6.556686 4.534350 44 H 2.800193 5.165190 2.693353 3.631606 2.579420 45 H 4.099315 4.605137 3.798212 2.526675 3.094747 46 H 4.288232 7.320814 6.178270 2.622838 3.062951 47 H 4.441881 8.546476 6.759165 3.892472 2.514695 48 H 3.111373 7.776528 5.647435 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304485 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294611 4.960210 4.302439 0.000000 40 H 4.753934 4.298274 4.959765 2.479107 0.000000 41 H 8.256802 8.866049 10.171224 7.448369 5.535013 42 H 11.070796 12.231081 13.937429 11.670298 9.564907 43 H 9.656351 11.097751 13.092238 11.580600 9.260364 44 H 5.955221 7.009394 8.973266 8.261372 6.070365 45 H 4.829207 5.475325 7.278092 6.601154 4.538545 46 H 5.804307 6.860690 8.437853 6.353004 4.008968 47 H 5.388537 6.968593 8.867207 7.527333 5.132954 48 H 6.710727 8.105309 9.917955 8.070473 5.680426 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485550 5.967393 4.507337 0.000000 45 H 4.552385 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479084 6.126364 4.755356 4.377984 47 H 4.895802 6.910309 6.019845 4.914842 4.848756 48 H 3.518344 5.183179 4.621492 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866681286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000086 -0.000013 0.000005 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3076 1621. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000070 -0.000002844 -0.000001186 2 9 -0.000000966 -0.000001349 -0.000000254 3 9 0.000000991 0.000002806 0.000000910 4 8 0.000000389 0.000000868 0.000000200 5 7 -0.000001916 0.000000726 0.000000953 6 7 -0.000002108 0.000001430 0.000001154 7 7 -0.000002833 0.000002209 0.000001563 8 7 0.000000653 -0.000001007 -0.000000451 9 7 0.000001357 0.000001189 0.000000221 10 6 -0.000002663 0.000002096 0.000001617 11 6 -0.000002383 0.000001174 0.000001080 12 6 -0.000001477 -0.000000137 0.000000322 13 6 0.000000048 -0.000000097 0.000000016 14 6 0.000000348 -0.000001245 -0.000000637 15 6 0.000001886 -0.000000841 -0.000000898 16 6 0.000000518 -0.000001366 -0.000000683 17 6 0.000000298 -0.000002561 -0.000001158 18 6 0.000000479 -0.000001486 -0.000000663 19 6 0.000001064 0.000000907 -0.000000060 20 6 0.000000624 -0.000000888 -0.000000659 21 6 0.000000170 -0.000001293 -0.000000645 22 6 0.000000387 -0.000000896 -0.000000363 23 6 0.000000998 0.000000212 -0.000000224 24 6 0.000001475 0.000000726 -0.000000018 25 6 0.000001091 0.000000200 -0.000000260 26 6 -0.000000120 0.000000366 0.000000257 27 6 0.000000519 0.000001456 0.000000397 28 6 0.000000573 0.000001816 0.000000502 29 6 0.000000011 0.000001097 0.000000500 30 6 -0.000000463 0.000000092 0.000000139 31 6 -0.000000520 -0.000000223 -0.000000019 32 1 -0.000002778 0.000002908 0.000001941 33 1 -0.000002610 0.000000788 0.000001016 34 1 0.000000477 0.000000523 0.000000128 35 1 0.000000107 -0.000001743 -0.000000759 36 1 0.000000009 -0.000003232 -0.000001355 37 1 -0.000000249 -0.000002250 -0.000000841 38 1 0.000000059 -0.000001241 -0.000000514 39 1 0.000001812 0.000001576 0.000000141 40 1 0.000001527 0.000000580 -0.000000157 41 1 0.000000869 0.000001956 0.000000573 42 1 0.000000094 0.000001440 0.000000563 43 1 -0.000000792 -0.000000502 0.000000025 44 1 -0.000001801 -0.000000920 0.000000170 45 1 -0.000001456 -0.000000586 0.000000127 46 1 0.000002224 -0.000000227 -0.000000683 47 1 0.000002251 -0.000001601 -0.000001269 48 1 0.000001895 -0.000000607 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000037 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= -4.14D-11 DEPred=-3.70D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.15775602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023881D-03 Quartic linear search produced a step of -0.15139. Iteration 1 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 -0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 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0.00000 3.13783 D100 0.00420 -0.00000 -0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 -0.00000 0.00000 0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 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=-3.925085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962964 7.948315 6.665648 2 9 0 -2.010528 10.803489 2.889464 3 9 0 2.351588 9.527649 -0.056468 4 8 0 1.107007 8.410735 4.443507 5 7 0 1.133755 11.171697 5.057068 6 7 0 2.183343 10.902707 5.859229 7 7 0 2.699750 12.558017 4.411449 8 7 0 -0.483231 7.355961 6.490841 9 7 0 3.712838 4.223756 12.038456 10 6 0 3.095144 11.758155 5.437191 11 6 0 1.460170 12.154684 4.198908 12 6 0 -0.086819 10.393301 5.138227 13 6 0 -0.044895 9.172978 4.183263 14 6 0 -1.330328 8.308390 4.366555 15 6 0 -1.303933 7.079807 3.447393 16 6 0 -1.463452 7.861275 5.799186 17 6 0 -2.194616 7.256417 8.036313 18 6 0 -0.876040 7.013181 7.769887 19 6 0 2.938077 4.697194 11.319817 20 6 0 0.107405 6.424091 8.696802 21 6 0 -0.143046 6.371285 10.074292 22 6 0 0.779561 5.802821 10.938210 23 6 0 1.975700 5.284881 10.427236 24 6 0 2.242331 5.339652 9.054886 25 6 0 1.310071 5.907208 8.199054 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175940 9.352367 1.966554 28 6 0 1.266822 9.841260 0.672426 29 6 0 0.287972 10.639852 0.103563 30 6 0 -0.828559 10.956996 0.870741 31 6 0 -0.919290 10.467350 2.162870 32 1 0 4.076006 11.811327 5.887861 33 1 0 0.771403 12.538903 3.458874 34 1 0 0.972244 7.973968 5.304237 35 1 0 -2.195427 8.928853 4.119156 36 1 0 -2.751096 7.052137 8.938950 37 1 0 -1.057138 6.791667 10.479503 38 1 0 0.584306 5.765082 12.003823 39 1 0 3.171249 4.936920 8.667230 40 1 0 1.505680 5.947079 7.133791 41 1 0 1.965946 8.735300 2.374557 42 1 0 0.401515 11.001125 -0.911382 43 1 0 -1.627580 11.577895 0.483162 44 1 0 -0.935371 11.038205 4.904210 45 1 0 -0.170926 10.053454 6.171987 46 1 0 -0.416200 6.479060 3.655977 47 1 0 -2.191973 6.465903 3.611661 48 1 0 -1.283463 7.386417 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828946 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660086 4.226031 4.800651 0.000000 5 N 5.455348 3.836743 5.507655 2.828442 0.000000 6 N 5.988591 5.139835 6.075735 3.061485 1.348130 7 N 7.641799 5.251812 5.409864 4.442725 2.188846 8 N 2.555487 5.214211 7.457860 2.798746 4.385224 9 N 9.343754 12.639377 13.276726 9.055628 10.181617 10 C 7.261175 5.785342 5.975644 4.018124 2.082180 11 C 6.583499 3.947925 5.079779 3.768515 1.345083 12 C 4.072246 2.987616 5.803450 2.416283 1.449926 13 C 4.022085 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882707 2.440696 3.840188 15 C 3.723420 3.830974 5.624216 2.928522 5.027618 16 C 1.734033 4.174014 7.184707 2.957537 4.272601 17 C 1.716917 6.253452 9.556127 5.014121 5.939980 18 C 2.539502 6.282676 8.831306 4.117091 5.356484 19 C 8.188611 11.525900 12.373242 8.026633 9.186772 20 C 3.984472 7.575615 9.554484 4.799633 6.069664 21 C 4.696575 8.646021 10.900373 6.117821 7.060221 22 C 6.071608 9.877934 11.714459 7.006397 7.971080 23 C 6.755281 10.156921 11.315936 6.806658 8.012626 24 C 6.293542 9.271070 10.028361 5.655557 7.157111 25 C 4.977578 7.949320 9.074469 4.518077 6.133352 26 C 5.240965 2.369173 3.620518 2.355908 2.961308 27 C 6.417427 3.620924 2.346378 2.650796 3.586505 28 C 7.575819 4.072120 1.344007 4.036458 4.583978 29 C 7.802174 3.615401 2.349706 4.947211 5.053259 30 C 6.869410 2.344325 3.607781 4.795260 4.628402 31 C 5.549518 1.353413 4.062899 3.679245 3.617662 32 H 8.066903 6.859447 6.597260 4.739741 3.123490 33 H 6.730706 3.327917 4.891039 4.257218 2.134192 34 H 4.164128 4.768044 5.749232 0.974567 3.211332 35 H 2.834641 2.249575 6.202398 3.358529 4.122315 36 H 2.452739 7.156631 10.634054 6.077808 6.865264 37 H 4.417634 8.637844 11.406651 6.613482 7.306673 38 H 6.770948 10.732672 12.756599 8.026897 8.819909 39 H 7.120632 9.728824 9.891892 5.845367 7.487128 40 H 4.918626 7.345934 8.076873 3.669628 5.634514 41 H 6.582322 4.511638 2.585811 2.263553 3.718123 42 H 8.834634 4.505934 2.589361 5.990215 6.015619 43 H 7.292478 2.556686 4.508712 5.761354 5.358226 44 H 4.094046 2.295704 6.139561 3.359636 2.079054 45 H 3.531401 3.836880 6.740415 2.705417 2.048341 46 H 4.207474 4.672270 5.544077 2.582969 5.136755 47 H 3.481208 4.401039 6.593437 3.918878 5.940890 48 H 4.619405 3.527796 4.881480 3.307976 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482071 6.443340 0.000000 9 N 9.226624 11.342728 7.628482 0.000000 10 C 1.319579 1.359508 5.770118 10.036205 0.000000 11 C 2.201611 1.320761 5.661935 11.376847 2.088952 12 C 2.435769 3.602661 3.348454 10.005690 3.475211 13 C 3.281139 4.363901 2.969614 10.015958 4.256210 14 C 4.615674 5.856866 2.477354 10.048672 5.712438 15 C 5.708994 6.853442 3.164236 10.350429 6.722955 16 C 4.749003 6.427865 1.301753 8.885607 6.008121 17 C 6.099315 8.074739 2.308079 7.753205 7.416376 18 C 5.304607 7.403417 1.381215 6.859983 6.612606 19 C 8.300363 10.467802 6.487942 1.157946 9.191688 20 C 5.693798 7.918936 2.466475 5.385839 6.928484 21 C 6.611553 8.855785 3.731814 4.830907 7.810695 22 C 7.333178 9.587409 4.877087 3.508290 8.431438 23 C 7.243602 9.466384 5.082413 2.596086 8.249665 24 C 6.415862 8.595087 4.250708 3.508462 7.417020 25 C 5.585015 7.778844 2.869287 4.832008 6.711777 26 C 3.966892 4.255790 4.433910 11.371272 4.564697 27 C 4.309447 4.309954 5.216096 11.583683 4.638587 28 C 5.373044 4.838837 6.564553 12.912241 5.451627 29 C 6.065412 5.296595 7.223297 13.976326 6.130123 30 C 5.827479 5.248699 6.683729 13.808644 6.073695 31 C 4.845507 4.745993 5.348104 12.568463 5.338824 32 H 2.099663 2.152073 6.403165 9.774096 1.080750 33 H 3.229925 2.150880 6.134315 12.304590 3.150092 34 H 3.217497 4.979443 1.976960 8.180749 4.341020 35 H 5.108579 6.100739 3.321218 10.943529 6.142663 36 H 6.975691 8.973556 3.350934 7.706433 8.281754 37 H 6.981999 9.175308 4.069057 5.637125 8.205630 38 H 8.167506 10.404961 5.836395 3.487778 9.238067 39 H 6.667191 8.741572 4.893225 3.488135 7.547727 40 H 5.161588 7.248548 2.520735 5.647753 6.258871 41 H 4.109483 4.393240 4.984460 10.807247 4.448873 42 H 7.001841 6.003194 8.298368 14.986524 6.937804 43 H 6.624282 5.926033 7.431451 14.701300 6.846825 44 H 3.264476 3.970736 4.034941 10.905963 4.128856 45 H 2.522227 4.196797 2.734168 9.136983 3.756746 46 H 5.583958 6.872670 2.968147 9.612559 6.585674 47 H 6.624212 7.853819 3.464344 10.531139 7.700267 48 H 6.029489 6.830850 4.169257 11.308422 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956881 2.518745 1.506673 2.483358 17 C 7.216381 4.762536 4.810458 3.914174 4.677895 18 C 6.681678 4.355883 4.268419 3.669688 4.344133 19 C 10.416607 8.933514 8.936507 8.922324 9.254542 20 C 7.409502 5.334398 5.286929 4.936466 5.475230 21 C 8.398699 6.367457 6.524059 6.143311 6.765017 22 C 9.285881 7.447343 7.593879 7.342762 7.879339 23 C 9.287197 7.636985 7.628060 7.536795 7.918078 24 C 8.404579 6.804742 6.607458 6.599829 6.859162 25 C 7.419882 5.607583 5.350492 5.236929 5.548540 26 C 3.205170 2.506617 1.523976 2.531176 3.006355 27 C 3.594046 3.568980 2.537009 3.623710 3.675212 28 C 4.222012 4.698986 3.806990 4.768802 4.683465 29 C 4.521130 5.054612 4.348157 5.121301 5.137050 30 C 4.213007 4.367994 3.843130 4.414477 4.679499 31 C 3.557299 3.090508 2.553811 3.112280 3.643267 32 H 3.132580 4.461150 5.181541 6.619169 7.568812 33 H 1.081515 2.856638 3.538437 4.810240 5.840281 34 H 4.351805 2.646195 1.931005 2.508570 3.070566 35 H 4.876036 2.762126 2.165293 1.092967 2.159861 36 H 8.138719 5.719025 5.868395 4.950106 5.679107 37 H 8.633925 6.514792 6.807196 6.304221 7.042337 38 H 10.124764 8.307059 8.553994 8.274183 8.860387 39 H 8.659665 7.269178 6.956560 7.080029 7.201800 40 H 6.866584 5.127107 4.638570 4.612627 4.771429 41 H 3.908484 3.821084 2.739792 3.875014 3.818867 42 H 5.344765 6.099647 5.431097 6.173065 6.106079 43 H 4.865557 5.044486 4.688204 5.085151 5.396684 44 H 2.735433 1.091195 2.189015 2.810152 4.234037 45 H 3.311900 1.091434 2.178565 2.765691 4.189236 46 H 6.002352 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400474 26 C 3.861005 6.236262 5.758572 10.318904 6.777137 27 C 4.886595 7.252284 6.584914 10.595248 7.417062 28 C 6.136644 8.537552 7.934976 11.942422 8.798403 29 C 6.574808 8.974375 8.560385 12.966981 9.573349 30 C 5.854583 8.179598 7.946959 12.749739 9.092331 31 C 4.506720 6.814240 6.585726 11.490154 7.752052 32 H 6.804144 8.042621 7.147516 9.022855 7.256876 33 H 5.687868 7.593081 7.199480 11.312882 8.078843 34 H 2.488029 4.243598 3.227801 7.126637 3.828781 35 H 2.120851 4.259244 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673666 3.405600 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027543 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336574 9.862505 6.983312 42 H 7.639927 10.041115 9.638479 13.991995 10.646734 43 H 6.488475 8.720481 8.631210 13.624329 9.850672 44 H 3.342564 5.069288 4.941299 9.816925 6.063100 45 H 2.572014 3.923576 3.506242 8.053295 4.429947 46 H 2.756918 4.791074 4.173846 8.553400 5.068244 47 H 2.695009 4.494715 4.395684 9.426633 5.580999 48 H 3.437686 5.711740 5.399020 10.228903 6.520751 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038043 9.086333 9.047949 7.954696 6.739808 27 C 8.738535 9.656449 9.421634 8.214836 7.122582 28 C 10.120452 11.042316 10.789782 9.564608 8.492865 29 C 10.854579 11.875526 11.751696 10.584793 9.432899 30 C 10.305534 11.423901 11.461385 10.390628 9.153047 31 C 8.942645 10.082188 10.175396 9.153634 7.886727 32 H 8.057336 8.513209 8.222634 7.434715 6.917415 33 H 9.090626 10.065552 10.130608 9.236243 8.169385 34 H 5.154211 6.040916 5.872242 4.756061 3.572897 35 H 6.798313 8.069828 8.394563 7.545693 6.169637 36 H 2.924805 4.245394 5.261254 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129244 8.760771 7.498907 6.507921 42 H 11.933860 12.945197 12.795224 11.608935 10.477286 43 H 11.013737 12.184163 12.307325 11.285669 10.016061 44 H 7.009827 8.170642 8.489928 7.733007 6.498087 45 H 5.365364 6.456639 6.741990 6.029497 4.847031 46 H 6.425029 7.410672 7.279917 6.124888 4.893524 47 H 6.780314 7.933979 8.075665 7.110569 5.798330 48 H 7.825462 8.926270 8.915588 7.805026 6.523237 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532170 5.462006 6.242871 7.012821 7.067965 33 H 3.045915 3.541847 3.909860 3.885642 3.429393 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022334 4.969870 5.021930 4.066189 36 H 7.287323 8.326283 9.605118 10.008582 9.167338 37 H 8.326612 9.165922 10.529937 11.148004 10.475234 38 H 10.060324 10.675459 12.061576 12.863413 12.365180 39 H 8.191132 8.269008 9.570594 10.685182 10.631322 40 H 5.930223 6.197182 7.547910 8.539851 8.353068 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991179 4.918366 4.970057 4.035700 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693907 4.799847 5.516131 5.289564 47 H 4.007517 4.730845 5.656448 5.989886 5.435206 48 H 2.667807 3.178178 3.938529 4.280685 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969837 4.927914 0.000000 35 H 2.796882 7.125156 4.719164 3.514308 0.000000 36 H 7.806052 8.863880 8.517267 5.284333 5.202043 37 H 9.093735 8.522285 9.255459 5.683275 6.805680 38 H 11.009835 9.281920 10.905770 7.064994 8.938922 39 H 9.467040 7.470003 9.522414 5.036765 8.088369 40 H 7.143066 6.522908 7.582634 2.782105 5.628250 41 H 3.371854 5.124216 4.131594 3.185921 4.516427 42 H 3.388285 7.770973 4.647658 6.937098 6.028660 43 H 2.134573 7.861053 3.941258 6.556686 4.534349 44 H 2.800193 5.165190 2.693357 3.631606 2.579421 45 H 4.099314 4.605136 3.798213 2.526676 3.094745 46 H 4.288230 7.320812 6.178264 2.622839 3.062951 47 H 4.441880 8.546473 6.759162 3.892472 2.514695 48 H 3.111370 7.776528 5.647430 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304482 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298273 4.959765 2.479107 0.000000 41 H 8.256802 8.866053 10.171228 7.448367 5.535010 42 H 11.070796 12.231086 13.937435 11.670296 9.564904 43 H 9.656352 11.097757 13.092244 11.580599 9.260361 44 H 5.955227 7.009408 8.973280 8.261375 6.070365 45 H 4.829210 5.475338 7.278106 6.601158 4.538545 46 H 5.804306 6.860687 8.437850 6.353002 4.008967 47 H 5.388534 6.968588 8.867201 7.527331 5.132954 48 H 6.710725 8.105307 9.917953 8.070471 5.680425 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507336 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479082 6.126362 4.755357 4.377985 47 H 4.895802 6.910307 6.019843 4.914843 4.848755 48 H 3.518345 5.183176 4.621489 4.442040 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865656863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000009 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3121 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3179 2674. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 0.000000077 -0.000002887 -0.000001189 2 9 -0.000000988 -0.000001307 -0.000000262 3 9 0.000000985 0.000002815 0.000000888 4 8 0.000000436 0.000000861 0.000000236 5 7 -0.000002007 0.000000681 0.000000931 6 7 -0.000002015 0.000001335 0.000000972 7 7 -0.000002845 0.000002216 0.000001756 8 7 0.000000612 -0.000000886 -0.000000558 9 7 0.000001328 0.000001290 0.000000203 10 6 -0.000002565 0.000002209 0.000001606 11 6 -0.000002539 0.000001145 0.000001148 12 6 -0.000001369 -0.000000233 0.000000249 13 6 -0.000000086 -0.000000011 0.000000029 14 6 0.000000505 -0.000001102 -0.000000602 15 6 0.000001822 -0.000000868 -0.000000841 16 6 0.000000401 -0.000001517 -0.000000767 17 6 0.000000172 -0.000002564 -0.000001088 18 6 0.000000424 -0.000001493 -0.000000694 19 6 0.000000981 0.000000868 -0.000000145 20 6 0.000000631 -0.000000892 -0.000000561 21 6 0.000000205 -0.000001393 -0.000000585 22 6 0.000000505 -0.000000854 -0.000000460 23 6 0.000001044 0.000000190 -0.000000124 24 6 0.000001352 0.000000702 0.000000047 25 6 0.000001217 0.000000169 -0.000000261 26 6 -0.000000045 0.000000359 0.000000187 27 6 0.000000471 0.000001415 0.000000460 28 6 0.000000517 0.000001800 0.000000550 29 6 0.000000053 0.000001139 0.000000468 30 6 -0.000000428 0.000000080 0.000000144 31 6 -0.000000484 -0.000000278 -0.000000017 32 1 -0.000002766 0.000002887 0.000001920 33 1 -0.000002586 0.000000825 0.000001028 34 1 0.000000492 0.000000522 0.000000069 35 1 0.000000100 -0.000001755 -0.000000740 36 1 0.000000035 -0.000003226 -0.000001328 37 1 -0.000000256 -0.000002187 -0.000000827 38 1 0.000000070 -0.000001193 -0.000000529 39 1 0.000001799 0.000001562 0.000000128 40 1 0.000001505 0.000000548 -0.000000192 41 1 0.000000838 0.000001959 0.000000580 42 1 0.000000103 0.000001450 0.000000570 43 1 -0.000000808 -0.000000474 0.000000034 44 1 -0.000001828 -0.000000892 0.000000147 45 1 -0.000001457 -0.000000575 0.000000157 46 1 0.000002225 -0.000000207 -0.000000691 47 1 0.000002260 -0.000001610 -0.000001275 48 1 0.000001908 -0.000000625 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003226 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000061 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 2.59D-11 DEPred=-3.93D-12 R=-6.60D+00 Trust test=-6.60D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-8.46099948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 -0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 0.00000 0.00000 0.00001 0.00001 3.12093 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23919 -0.00000 0.00000 -0.00000 -0.00000 1.23919 D6 -0.88045 0.00000 0.00000 -0.00000 -0.00000 -0.88045 D7 -2.97872 0.00000 0.00000 -0.00000 -0.00000 -2.97873 D8 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 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0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000026 0.000004 NO Predicted change in Energy=-2.235460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962965 7.948306 6.665638 2 9 0 -2.010519 10.803495 2.889477 3 9 0 2.351587 9.527660 -0.056470 4 8 0 1.107010 8.410721 4.443500 5 7 0 1.133754 11.171689 5.057072 6 7 0 2.183361 10.902686 5.859203 7 7 0 2.699724 12.558039 4.411457 8 7 0 -0.483234 7.355946 6.490833 9 7 0 3.712838 4.223784 12.038468 10 6 0 3.095146 11.758154 5.437169 11 6 0 1.460143 12.154700 4.198930 12 6 0 -0.086813 10.393283 5.138236 13 6 0 -0.044891 9.172967 4.183262 14 6 0 -1.330325 8.308379 4.366548 15 6 0 -1.303927 7.079798 3.447382 16 6 0 -1.463453 7.861261 5.799177 17 6 0 -2.194619 7.256411 8.036306 18 6 0 -0.876044 7.013172 7.769880 19 6 0 2.938076 4.697214 11.319826 20 6 0 0.107401 6.424086 8.696799 21 6 0 -0.143037 6.371318 10.074293 22 6 0 0.779571 5.802862 10.938215 23 6 0 1.975697 5.284891 10.427240 24 6 0 2.242313 5.339623 9.054886 25 6 0 1.310054 5.907172 8.199050 26 6 0 0.061697 9.664239 2.744583 27 6 0 1.175942 9.352368 1.966552 28 6 0 1.266824 9.841270 0.672428 29 6 0 0.287976 10.639871 0.103572 30 6 0 -0.828552 10.957014 0.870754 31 6 0 -0.919284 10.467357 2.162880 32 1 0 4.076018 11.811321 5.887819 33 1 0 0.771357 12.538935 3.458921 34 1 0 0.972248 7.973949 5.304227 35 1 0 -2.195423 8.928843 4.119147 36 1 0 -2.751099 7.052133 8.938943 37 1 0 -1.057117 6.791727 10.479503 38 1 0 0.584328 5.765154 12.003831 39 1 0 3.171222 4.936867 8.667230 40 1 0 1.505651 5.947013 7.133784 41 1 0 1.965946 8.735294 2.374550 42 1 0 0.401521 11.001151 -0.911370 43 1 0 -1.627571 11.577919 0.483182 44 1 0 -0.935371 11.038183 4.904231 45 1 0 -0.170909 10.053427 6.171993 46 1 0 -0.416195 6.479050 3.655970 47 1 0 -2.191968 6.465895 3.611644 48 1 0 -1.283450 7.386411 2.399205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828939 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660088 4.226032 4.800651 0.000000 5 N 5.455345 3.836728 5.507654 2.828450 0.000000 6 N 5.988604 5.139820 6.075705 3.061477 1.348130 7 N 7.641794 5.251784 5.409876 4.442748 2.188846 8 N 2.555487 5.214207 7.457863 2.798749 4.385227 9 N 9.343753 12.639361 13.276732 9.055624 10.181599 10 C 7.261183 5.785320 5.975621 4.018130 2.082180 11 C 6.583486 3.947900 5.079807 3.768541 1.345083 12 C 4.072238 2.987614 5.803453 2.416283 1.449926 13 C 4.022082 2.862900 4.883056 1.405567 2.479443 14 C 2.842707 2.978256 5.882704 2.440696 3.840189 15 C 3.723424 3.830985 5.624215 2.928519 5.027619 16 C 1.734033 4.174012 7.184707 2.957541 4.272603 17 C 1.716917 6.253443 9.556128 5.014124 5.939975 18 C 2.539502 6.282668 8.831308 4.117093 5.356480 19 C 8.188610 11.525885 12.373248 8.026630 9.186756 20 C 3.984471 7.575605 9.554489 4.799634 6.069658 21 C 4.696575 8.645997 10.900367 6.117811 7.060188 22 C 6.071608 9.877911 11.714454 7.006388 7.971047 23 C 6.755280 10.156908 11.315942 6.806657 8.012613 24 C 6.293541 9.271071 10.028380 5.655567 7.157124 25 C 4.977577 7.949324 9.074488 4.518090 6.133372 26 C 5.240962 2.369173 3.620518 2.355908 2.961303 27 C 6.417425 3.620924 2.346378 2.650796 3.586505 28 C 7.575817 4.072120 1.344007 4.036458 4.583974 29 C 7.802170 3.615401 2.349706 4.947211 5.053249 30 C 6.869405 2.344324 3.607781 4.795260 4.628388 31 C 5.549512 1.353413 4.062898 3.679246 3.617650 32 H 8.066918 6.859424 6.597222 4.739741 3.123490 33 H 6.730681 3.327891 4.891102 4.257253 2.134192 34 H 4.164132 4.768044 5.749232 0.974567 3.211341 35 H 2.834641 2.249577 6.202391 3.358529 4.122314 36 H 2.452739 7.156621 10.634054 6.077811 6.865257 37 H 4.417635 8.637809 11.406635 6.613465 7.306623 38 H 6.770949 10.732640 12.756587 8.026882 8.819861 39 H 7.120631 9.728833 9.891922 5.845385 7.487157 40 H 4.918624 7.345952 8.076905 3.669659 5.634561 41 H 6.582321 4.511638 2.585812 2.263553 3.718129 42 H 8.834630 4.505935 2.589361 5.990215 6.015608 43 H 7.292471 2.556685 4.508712 5.761354 5.358209 44 H 4.094024 2.295704 6.139571 3.359636 2.079053 45 H 3.531401 3.836884 6.740413 2.705411 2.048342 46 H 4.207476 4.672281 5.544083 2.582965 5.136758 47 H 3.481215 4.401048 6.593433 3.918876 5.940891 48 H 4.619410 3.527813 4.881474 3.307968 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482081 6.443352 0.000000 9 N 9.226611 11.342729 7.628480 0.000000 10 C 1.319579 1.359508 5.770133 10.036205 0.000000 11 C 2.201611 1.320761 5.661941 11.376837 2.088952 12 C 2.435770 3.602660 3.348445 10.005662 3.475211 13 C 3.281131 4.363908 2.969612 10.015948 4.256208 14 C 4.615674 5.856869 2.477353 10.048670 5.712440 15 C 5.708987 6.853450 3.164236 10.350435 6.722953 16 C 4.749013 6.427871 1.301754 8.885606 6.008132 17 C 6.099329 8.074737 2.308080 7.753204 7.416388 18 C 5.304618 7.403423 1.381215 6.859983 6.612620 19 C 8.300354 10.467805 6.487941 1.157946 9.191691 20 C 5.693805 7.918943 2.466475 5.385839 6.928498 21 C 6.611535 8.855761 3.731810 4.830906 7.810681 22 C 7.333157 9.587386 4.877084 3.508290 8.431423 23 C 7.243598 9.466390 5.082412 2.596086 8.249673 24 C 6.415882 8.595126 4.250710 3.508461 7.417057 25 C 5.585043 7.778886 2.869291 4.832008 6.711820 26 C 3.966872 4.255788 4.433909 11.371265 4.564681 27 C 4.309422 4.309965 5.216098 11.583682 4.638570 28 C 5.373014 4.838839 6.564554 12.912242 5.451601 29 C 6.065381 5.296580 7.223298 13.976323 6.130091 30 C 5.827452 5.248674 6.683728 13.808636 6.073662 31 C 4.845485 4.745973 5.348102 12.568453 5.338799 32 H 2.099663 2.152073 6.403184 9.774103 1.080750 33 H 3.229925 2.150880 6.134318 12.304579 3.150092 34 H 3.217498 4.979467 1.976964 8.180744 4.341034 35 H 5.108581 6.100735 3.321218 10.943526 6.142662 36 H 6.975705 8.973550 3.350934 7.706432 8.281765 37 H 6.981966 9.175260 4.069050 5.637125 8.205596 38 H 8.167472 10.404918 5.836391 3.487778 9.238035 39 H 6.667224 8.741634 4.893229 3.488135 7.547783 40 H 5.161641 7.248623 2.520742 5.647753 6.258941 41 H 4.109460 4.393267 4.984462 10.807250 4.448866 42 H 7.001808 6.003176 8.298369 14.986522 6.937768 43 H 6.624255 5.925999 7.431449 14.701289 6.846790 44 H 3.264479 3.970731 4.034923 10.905926 4.128856 45 H 2.522235 4.196797 2.734155 9.136944 3.756751 46 H 5.583949 6.872686 2.968146 9.612565 6.585676 47 H 6.624209 7.853825 3.464346 10.531152 7.700268 48 H 6.029475 6.830854 4.169256 11.308426 6.893001 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340076 1.550130 0.000000 14 C 4.754892 2.547283 1.559951 0.000000 15 C 5.827481 3.914017 2.551087 1.534592 0.000000 16 C 5.435239 2.956876 2.518744 1.506673 2.483359 17 C 7.216368 4.762523 4.810454 3.914175 4.677899 18 C 6.681674 4.355868 4.268415 3.669687 4.344135 19 C 10.416599 8.933488 8.936498 8.922322 9.254548 20 C 7.409499 5.334380 5.286923 4.936465 5.475233 21 C 8.398665 6.367418 6.524042 6.143306 6.765024 22 C 9.285849 7.447304 7.593862 7.342757 7.879347 23 C 9.287191 7.636961 7.628052 7.536793 7.918083 24 C 8.404605 6.804738 6.607462 6.599831 6.859164 25 C 7.419912 5.607585 5.350500 5.236933 5.548540 26 C 3.205179 2.506618 1.523976 2.531176 3.006358 27 C 3.594071 3.568981 2.537009 3.623708 3.675211 28 C 4.222031 4.698988 3.806990 4.768800 4.683466 29 C 4.521132 5.054613 4.348158 5.121300 5.137056 30 C 4.212995 4.367994 3.843130 4.414478 4.679508 31 C 3.557288 3.090508 2.553811 3.112281 3.643275 32 H 3.132580 4.461150 5.181536 6.619170 7.568807 33 H 1.081515 2.856637 3.538456 4.810245 5.840300 34 H 4.351827 2.646193 1.931004 2.508570 3.070561 35 H 4.876031 2.762130 2.165293 1.092967 2.159861 36 H 8.138703 5.719011 5.868391 4.950107 5.679112 37 H 8.633868 6.514739 6.807170 6.304213 7.042345 38 H 10.124714 8.307009 8.553971 8.274176 8.860396 39 H 8.659712 7.269186 6.956572 7.080034 7.201799 40 H 6.866645 5.127130 4.638593 4.612635 4.771424 41 H 3.908521 3.821086 2.739791 3.875011 3.818861 42 H 5.344766 6.099648 5.431097 6.173065 6.106085 43 H 4.865536 5.044485 4.688204 5.085153 5.396695 44 H 2.735425 1.091195 2.189014 2.810147 4.234035 45 H 3.311897 1.091434 2.178565 2.765695 4.189236 46 H 6.002371 4.198431 2.770035 2.164948 1.092005 47 H 6.785671 4.710259 3.502132 2.169575 1.092006 48 H 5.788169 4.239754 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608747 5.702041 0.000000 20 C 3.595729 2.535412 1.474233 4.227892 0.000000 21 C 4.715936 3.024197 2.501918 3.721187 1.401069 22 C 5.973096 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539947 4.939428 3.765124 2.454939 2.421185 25 C 4.155743 3.758944 2.487256 3.722055 1.400474 26 C 3.861004 6.236259 5.758570 10.318898 6.777134 27 C 4.886595 7.252284 6.584914 10.595248 7.417063 28 C 6.136644 8.537551 7.934976 11.942423 8.798405 29 C 6.574807 8.974372 8.560384 12.966979 9.573348 30 C 5.854582 8.179592 7.946954 12.749732 9.092327 31 C 4.506719 6.814234 6.585721 11.490145 7.752046 32 H 6.804158 8.042641 7.147538 9.022866 7.256899 33 H 5.687865 7.593057 7.199469 11.312872 8.078835 34 H 2.488034 4.243602 3.227804 7.126633 3.828783 35 H 2.120851 4.259244 4.328789 9.803533 5.703657 36 H 3.488676 1.079887 2.209991 6.601587 2.936682 37 H 4.818139 2.734786 2.724680 4.588539 2.160855 38 H 6.861837 5.068299 4.649363 2.673665 3.405600 39 H 6.185307 5.879676 4.636446 2.673585 3.405832 40 H 3.776388 4.027538 2.685849 4.597475 2.150748 41 H 4.924711 7.180032 6.336576 9.862509 6.983316 42 H 7.639926 10.041112 9.638478 13.991993 10.646734 43 H 6.488473 8.720473 8.631204 13.624319 9.850666 44 H 3.342549 5.069260 4.941273 9.816890 6.063071 45 H 2.572013 3.923564 3.506224 8.053259 4.429922 46 H 2.756917 4.791077 4.173848 8.553406 5.068247 47 H 2.695010 4.494725 4.395691 9.426645 5.581007 48 H 3.437687 5.711745 5.399022 10.228906 6.520753 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038027 9.086318 9.047944 7.954704 6.739818 27 C 8.738525 9.656440 9.421635 8.214849 7.122597 28 C 10.120441 11.042306 10.789784 9.564623 8.492881 29 C 10.854565 11.875513 11.751695 10.584804 9.432913 30 C 10.305516 11.423883 11.461379 10.390635 9.153057 31 C 8.942626 10.082169 10.175388 9.153639 7.886735 32 H 8.057332 8.513203 8.222650 7.434760 6.917465 33 H 9.090586 10.065514 10.130600 9.236267 8.169412 34 H 5.154203 6.040908 5.872240 4.756068 3.572910 35 H 6.798307 8.069822 8.394561 7.545695 6.169641 36 H 2.924810 4.245397 5.261252 5.280180 4.283846 37 H 1.084657 2.135812 3.386923 3.876129 3.403880 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325997 9.129238 8.760775 7.498923 6.507939 42 H 11.933846 12.945184 12.795223 11.608948 10.477300 43 H 11.013716 12.184143 12.307316 11.285675 10.016069 44 H 7.009776 8.170592 8.489895 7.732994 6.498080 45 H 5.365318 6.456592 6.741956 6.029482 4.847023 46 H 6.425036 7.410680 7.279922 6.124888 4.893522 47 H 6.780331 7.933996 8.075676 7.110571 5.798329 48 H 7.825467 8.926274 8.915591 7.805027 6.523236 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532148 5.461980 6.242833 7.012779 7.067926 33 H 3.045944 3.541901 3.909914 3.885675 3.429401 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743141 4.022329 4.969864 5.021925 4.066186 36 H 7.287319 8.326282 9.605117 10.008578 9.167331 37 H 8.326587 9.165902 10.529916 11.147979 10.475204 38 H 10.060302 10.675442 12.061559 12.863392 12.365154 39 H 8.191149 8.269031 9.570619 10.685204 10.631340 40 H 5.930249 6.197212 7.547940 8.539879 8.353092 41 H 2.150819 1.082289 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746989 3.991187 4.918376 4.970066 4.035708 45 H 3.457270 4.471155 5.688348 6.113937 5.417758 46 H 3.347303 3.693912 4.799854 5.516142 5.289577 47 H 4.007519 4.730843 5.656447 5.989890 5.435212 48 H 2.667810 3.178173 3.938527 4.280691 3.910537 31 32 33 34 35 31 C 0.000000 32 H 6.374516 0.000000 33 H 2.971435 4.165303 0.000000 34 H 4.434302 4.969848 4.927941 0.000000 35 H 2.796880 7.125156 4.719157 3.514309 0.000000 36 H 7.806045 8.863902 8.517238 5.284337 5.202043 37 H 9.093705 8.522262 9.255392 5.683261 6.805669 38 H 11.009809 9.281898 10.905713 7.064981 8.938914 39 H 9.467055 7.470066 9.522461 5.036779 8.088374 40 H 7.143088 6.522983 7.582693 2.782134 5.628258 41 H 3.371854 5.124197 4.131656 3.185920 4.516421 42 H 3.388285 7.770925 4.647688 6.937098 6.028655 43 H 2.134573 7.861012 3.941248 6.556686 4.534347 44 H 2.800198 5.165192 2.693343 3.631602 2.579419 45 H 4.099316 4.605142 3.798207 2.526668 3.094757 46 H 4.288241 7.320809 6.178294 2.622832 3.062951 47 H 4.441885 8.546473 6.759174 3.892470 2.514694 48 H 3.111382 7.776513 5.647454 3.724584 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304498 0.000000 38 H 4.709026 2.464096 0.000000 39 H 6.294605 4.960210 4.302439 0.000000 40 H 4.753926 4.298274 4.959765 2.479108 0.000000 41 H 8.256803 8.866037 10.171217 7.448393 5.535042 42 H 11.070792 12.231061 13.937414 11.670319 9.564932 43 H 9.656343 11.097724 13.092215 11.580614 9.260383 44 H 5.955197 7.009341 8.973218 8.261375 6.070380 45 H 4.829199 5.475280 7.278049 6.601153 4.538560 46 H 5.804309 6.860696 8.437860 6.353000 4.008958 47 H 5.388545 6.968610 8.867224 7.527328 5.132942 48 H 6.710731 8.105312 9.917959 8.070471 5.680422 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485557 5.967401 4.507342 0.000000 45 H 4.552383 7.169372 6.067002 1.778024 0.000000 46 H 3.522396 6.479094 6.126376 4.755355 4.377980 47 H 4.895797 6.910311 6.019852 4.914839 4.848758 48 H 3.518333 5.183183 4.621505 4.442044 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722455 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869074514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000032 0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1109 590. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000029 -0.000002884 -0.000001213 2 9 -0.000000920 -0.000001351 -0.000000271 3 9 0.000001046 0.000002808 0.000000861 4 8 0.000000325 0.000000860 0.000000195 5 7 -0.000001725 0.000000778 0.000000882 6 7 -0.000002126 0.000001424 0.000001185 7 7 -0.000002933 0.000002104 0.000001510 8 7 0.000000514 -0.000000883 -0.000000508 9 7 0.000001306 0.000001212 0.000000181 10 6 -0.000002690 0.000002118 0.000001690 11 6 -0.000002371 0.000001270 0.000001061 12 6 -0.000001548 -0.000000190 0.000000366 13 6 0.000000045 -0.000000051 -0.000000197 14 6 0.000000265 -0.000001234 -0.000000581 15 6 0.000001912 -0.000000795 -0.000000874 16 6 0.000000680 -0.000001465 -0.000000733 17 6 0.000000273 -0.000002583 -0.000001128 18 6 0.000000470 -0.000001486 -0.000000675 19 6 0.000001334 0.000000740 0.000000185 20 6 0.000000675 -0.000000895 -0.000000605 21 6 0.000000203 -0.000001354 -0.000000646 22 6 0.000000235 -0.000000821 -0.000000357 23 6 0.000000868 0.000000280 -0.000000309 24 6 0.000001520 0.000000715 -0.000000138 25 6 0.000001024 0.000000275 -0.000000253 26 6 -0.000000078 0.000000395 0.000000196 27 6 0.000000426 0.000001525 0.000000446 28 6 0.000000543 0.000001759 0.000000680 29 6 0.000000042 0.000001098 0.000000431 30 6 -0.000000515 0.000000083 0.000000186 31 6 -0.000000456 -0.000000316 0.000000111 32 1 -0.000002783 0.000002921 0.000001936 33 1 -0.000002583 0.000000719 0.000001032 34 1 0.000000507 0.000000520 0.000000163 35 1 0.000000136 -0.000001745 -0.000000743 36 1 0.000000009 -0.000003217 -0.000001344 37 1 -0.000000238 -0.000002261 -0.000000855 38 1 0.000000078 -0.000001263 -0.000000519 39 1 0.000001818 0.000001578 0.000000147 40 1 0.000001522 0.000000583 -0.000000159 41 1 0.000000854 0.000001983 0.000000546 42 1 0.000000080 0.000001452 0.000000534 43 1 -0.000000801 -0.000000489 -0.000000006 44 1 -0.000001808 -0.000000890 0.000000111 45 1 -0.000001445 -0.000000568 0.000000176 46 1 0.000002223 -0.000000242 -0.000000683 47 1 0.000002226 -0.000001618 -0.000001268 48 1 0.000001888 -0.000000597 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003217 RMS 0.000001229 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 0.000000065 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= 2.96D-11 DEPred=-2.24D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-7.94435221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 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D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.173045D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962958 7.948331 6.665653 2 9 0 -2.010529 10.803486 2.889463 3 9 0 2.351589 9.527651 -0.056468 4 8 0 1.107009 8.410739 4.443508 5 7 0 1.133751 11.171701 5.057066 6 7 0 2.183341 10.902713 5.859226 7 7 0 2.699743 12.558024 4.411446 8 7 0 -0.483230 7.355957 6.490840 9 7 0 3.712832 4.223742 12.038455 10 6 0 3.095140 11.758163 5.437187 11 6 0 1.460164 12.154688 4.198905 12 6 0 -0.086820 10.393303 5.138227 13 6 0 -0.044894 9.172979 4.183262 14 6 0 -1.330326 8.308387 4.366555 15 6 0 -1.303925 7.079803 3.447395 16 6 0 -1.463449 7.861276 5.799186 17 6 0 -2.194611 7.256432 8.036318 18 6 0 -0.876038 7.013185 7.769889 19 6 0 2.938073 4.697184 11.319816 20 6 0 0.107405 6.424090 8.696803 21 6 0 -0.143046 6.371284 10.074293 22 6 0 0.779560 5.802817 10.938211 23 6 0 1.975697 5.284874 10.427235 24 6 0 2.242327 5.339644 9.054886 25 6 0 1.310069 5.907203 8.199055 26 6 0 0.061694 9.664239 2.744580 27 6 0 1.175941 9.352369 1.966554 28 6 0 1.266823 9.841261 0.672426 29 6 0 0.287971 10.639851 0.103562 30 6 0 -0.828560 10.956994 0.870740 31 6 0 -0.919291 10.467348 2.162870 32 1 0 4.076003 11.811336 5.887855 33 1 0 0.771395 12.538906 3.458873 34 1 0 0.972246 7.973969 5.304236 35 1 0 -2.195425 8.928848 4.119153 36 1 0 -2.751091 7.052159 8.938957 37 1 0 -1.057137 6.791669 10.479505 38 1 0 0.584305 5.765078 12.003824 39 1 0 3.171244 4.936909 8.667228 40 1 0 1.505677 5.947073 7.133791 41 1 0 1.965948 8.735303 2.374557 42 1 0 0.401514 11.001123 -0.911384 43 1 0 -1.627582 11.577891 0.483161 44 1 0 -0.935374 11.038204 4.904210 45 1 0 -0.170926 10.053455 6.171986 46 1 0 -0.416191 6.479058 3.655983 47 1 0 -2.191964 6.465897 3.611662 48 1 0 -1.283453 7.386411 2.399217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828937 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660084 4.226031 4.800652 0.000000 5 N 5.455336 3.836741 5.507655 2.828442 0.000000 6 N 5.988580 5.139833 6.075733 3.061484 1.348130 7 N 7.641787 5.251809 5.409863 4.442725 2.188846 8 N 2.555487 5.214212 7.457862 2.798749 4.385230 9 N 9.343754 12.639380 13.276731 9.055632 10.181629 10 C 7.261164 5.785340 5.975642 4.018123 2.082180 11 C 6.583486 3.947923 5.079780 3.768515 1.345083 12 C 4.072234 2.987615 5.803451 2.416283 1.449926 13 C 4.022079 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882706 2.440696 3.840189 15 C 3.723428 3.830978 5.624215 2.928520 5.027618 16 C 1.734033 4.174012 7.184707 2.957537 4.272599 17 C 1.716917 6.253446 9.556127 5.014120 5.939972 18 C 2.539502 6.282675 8.831307 4.117092 5.356484 19 C 8.188612 11.525903 12.373246 8.026637 9.186783 20 C 3.984472 7.575615 9.554486 4.799635 6.069669 21 C 4.696575 8.646021 10.900375 6.117823 7.060225 22 C 6.071608 9.877936 11.714462 7.006400 7.971087 23 C 6.755281 10.156923 11.315940 6.806662 8.012636 24 C 6.293543 9.271072 10.028365 5.655561 7.157122 25 C 4.977578 7.949321 9.074473 4.518080 6.133361 26 C 5.240961 2.369173 3.620518 2.355908 2.961307 27 C 6.417425 3.620924 2.346378 2.650797 3.586505 28 C 7.575817 4.072120 1.344007 4.036458 4.583978 29 C 7.802170 3.615401 2.349706 4.947212 5.053258 30 C 6.869405 2.344325 3.607781 4.795260 4.628401 31 C 5.549512 1.353413 4.062899 3.679245 3.617661 32 H 8.066892 6.859445 6.597257 4.739739 3.123489 33 H 6.730692 3.327914 4.891042 4.257219 2.134192 34 H 4.164126 4.768043 5.749232 0.974567 3.211334 35 H 2.834639 2.249576 6.202396 3.358529 4.122316 36 H 2.452738 7.156623 10.634053 6.077807 6.865253 37 H 4.417634 8.637845 11.406653 6.613484 7.306676 38 H 6.770948 10.732673 12.756602 8.026899 8.819915 39 H 7.120632 9.728826 9.891897 5.845372 7.487141 40 H 4.918627 7.345936 8.076877 3.669633 5.634524 41 H 6.582320 4.511638 2.585811 2.263554 3.718124 42 H 8.834630 4.505935 2.589362 5.990215 6.015618 43 H 7.292472 2.556686 4.508712 5.761354 5.358224 44 H 4.094031 2.295703 6.139562 3.359636 2.079055 45 H 3.531388 3.836879 6.740415 2.705415 2.048341 46 H 4.207481 4.672273 5.544080 2.582967 5.136755 47 H 3.481221 4.401041 6.593435 3.918877 5.940890 48 H 4.619412 3.527801 4.881478 3.307972 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482077 6.443345 0.000000 9 N 9.226638 11.342745 7.628482 0.000000 10 C 1.319579 1.359508 5.770124 10.036223 0.000000 11 C 2.201611 1.320761 5.661940 11.376860 2.088952 12 C 2.435769 3.602661 3.348458 10.005697 3.475211 13 C 3.281138 4.363901 2.969617 10.015962 4.256209 14 C 4.615674 5.856866 2.477354 10.048672 5.712438 15 C 5.708992 6.853441 3.164231 10.350422 6.722953 16 C 4.749002 6.427864 1.301753 8.885607 6.008120 17 C 6.099308 8.074731 2.308079 7.753206 7.416369 18 C 5.304608 7.403418 1.381215 6.859984 6.612607 19 C 8.300377 10.467817 6.487943 1.157947 9.191704 20 C 5.693805 7.918942 2.466475 5.385840 6.928491 21 C 6.611559 8.855791 3.731815 4.830907 7.810702 22 C 7.333187 9.587418 4.877088 3.508290 8.431448 23 C 7.243614 9.466398 5.082413 2.596086 8.249679 24 C 6.415875 8.595102 4.250707 3.508462 7.417036 25 C 5.585026 7.778855 2.869287 4.832008 6.711789 26 C 3.966891 4.255788 4.433912 11.371276 4.564695 27 C 4.309445 4.309953 5.216098 11.583687 4.638584 28 C 5.373042 4.838835 6.564554 12.912246 5.451624 29 C 6.065410 5.296593 7.223299 13.976330 6.130121 30 C 5.827477 5.248696 6.683730 13.808648 6.073692 31 C 4.845505 4.745991 5.348106 12.568467 5.338821 32 H 2.099663 2.152073 6.403171 9.774116 1.080750 33 H 3.229925 2.150881 6.134319 12.304602 3.150092 34 H 3.217500 4.979446 1.976962 8.180752 4.341023 35 H 5.108581 6.100740 3.321219 10.943531 6.142664 36 H 6.975681 8.973544 3.350934 7.706435 8.281744 37 H 6.982003 9.175311 4.069058 5.637125 8.205634 38 H 8.167514 10.404970 5.836396 3.487778 9.238077 39 H 6.667207 8.741590 4.893224 3.488136 7.547746 40 H 5.161600 7.248560 2.520733 5.647754 6.258883 41 H 4.109482 4.393241 4.984462 10.807252 4.448872 42 H 7.001839 6.003191 8.298369 14.986528 6.937801 43 H 6.624279 5.926029 7.431452 14.701304 6.846822 44 H 3.264476 3.970736 4.034944 10.905969 4.128856 45 H 2.522227 4.196797 2.734172 9.136990 3.756746 46 H 5.583956 6.872669 2.968141 9.612549 6.585672 47 H 6.624211 7.853818 3.464339 10.531130 7.700265 48 H 6.029486 6.830848 4.169253 11.308415 6.893007 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754889 2.547284 1.559952 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956879 2.518744 1.506673 2.483359 17 C 7.216372 4.762528 4.810455 3.914174 4.677898 18 C 6.681678 4.355882 4.268419 3.669688 4.344131 19 C 10.416619 8.933521 8.936511 8.922324 9.254536 20 C 7.409507 5.334401 5.286930 4.936466 5.475226 21 C 8.398704 6.367460 6.524061 6.143312 6.765014 22 C 9.285889 7.447348 7.593882 7.342762 7.879335 23 C 9.287207 7.636991 7.628063 7.536794 7.918072 24 C 8.404591 6.804749 6.607462 6.599828 6.859155 25 C 7.419891 5.607589 5.350495 5.236929 5.548533 26 C 3.205170 2.506618 1.523976 2.531176 3.006355 27 C 3.594046 3.568980 2.537009 3.623710 3.675212 28 C 4.222011 4.698987 3.806990 4.768802 4.683466 29 C 4.521129 5.054612 4.348157 5.121301 5.137052 30 C 4.213005 4.367993 3.843130 4.414477 4.679502 31 C 3.557297 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181540 6.619168 7.568809 33 H 1.081515 2.856638 3.538437 4.810240 5.840282 34 H 4.351808 2.646196 1.931005 2.508569 3.070561 35 H 4.876037 2.762129 2.165293 1.092967 2.159861 36 H 8.138707 5.719015 5.868391 4.950106 5.679112 37 H 8.633928 6.514793 6.807198 6.304223 7.042335 38 H 10.124771 8.307063 8.553997 8.274183 8.860383 39 H 8.659679 7.269186 6.956564 7.080028 7.201791 40 H 6.866594 5.127113 4.638573 4.612626 4.771421 41 H 3.908485 3.821085 2.739792 3.875014 3.818865 42 H 5.344764 6.099647 5.431096 6.173065 6.106081 43 H 4.865555 5.044486 4.688204 5.085152 5.396688 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002353 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758572 10.318908 6.777139 27 C 4.886595 7.252283 6.584915 10.595252 7.417064 28 C 6.136644 8.537551 7.934977 11.942426 8.798405 29 C 6.574807 8.974372 8.560386 12.966985 9.573351 30 C 5.854582 8.179594 7.946958 12.749743 9.092333 31 C 4.506719 6.814236 6.585726 11.490158 7.752053 32 H 6.804143 8.042614 7.147518 9.022874 7.256884 33 H 5.687866 7.593071 7.199479 11.312893 8.078847 34 H 2.488029 4.243597 3.227802 7.126640 3.828783 35 H 2.120851 4.259243 4.328790 9.803537 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734779 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673666 3.405601 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776382 4.027544 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336575 9.862509 6.983314 42 H 7.639926 10.041112 9.638479 13.991999 10.646736 43 H 6.488474 8.720477 8.631209 13.624333 9.850673 44 H 3.342561 5.069278 4.941297 9.816931 6.063101 45 H 2.572012 3.923567 3.506240 8.053302 4.429950 46 H 2.756918 4.791077 4.173844 8.553391 5.068238 47 H 2.695010 4.494722 4.395683 9.426625 5.580995 48 H 3.437686 5.711743 5.399019 10.228896 6.520747 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086335 9.047952 7.954699 6.739811 27 C 8.738537 9.656452 9.421638 8.214840 7.122585 28 C 10.120454 11.042318 10.789786 9.564612 8.492869 29 C 10.854581 11.875529 11.751700 10.584796 9.432902 30 C 10.305535 11.423903 11.461388 10.390631 9.153050 31 C 8.942646 10.082190 10.175399 9.153637 7.886729 32 H 8.057344 8.513221 8.222650 7.434733 6.917428 33 H 9.090630 10.065558 10.130618 9.236254 8.169393 34 H 5.154214 6.040919 5.872246 4.756064 3.572900 35 H 6.798315 8.069830 8.394565 7.545693 6.169637 36 H 2.924804 4.245394 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129247 8.760775 7.498911 6.507925 42 H 11.933861 12.945200 12.795227 11.608939 10.477288 43 H 11.013738 12.184165 12.307328 11.285672 10.016063 44 H 7.009828 8.170645 8.489933 7.733013 6.498091 45 H 5.365367 6.456643 6.741996 6.029504 4.847036 46 H 6.425023 7.410665 7.279908 6.124878 4.893515 47 H 6.780311 7.933974 8.075658 7.110560 5.798322 48 H 7.825459 8.926265 8.915582 7.805018 6.523230 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532168 5.462004 6.242867 7.012818 7.067961 33 H 3.045915 3.541849 3.909862 3.885643 3.429392 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021928 4.066188 36 H 7.287319 8.326281 9.605116 10.008579 9.167333 37 H 8.326614 9.165924 10.529938 11.148005 10.475235 38 H 10.060326 10.675461 12.061579 12.863416 12.365182 39 H 8.191136 8.269012 9.570599 10.685186 10.631326 40 H 5.930227 6.197186 7.547914 8.539854 8.353071 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970058 4.035701 45 H 3.457269 4.471156 5.688349 6.113937 5.417756 46 H 3.347298 3.693910 4.799850 5.516135 5.289569 47 H 4.007517 4.730844 5.656448 5.989887 5.435207 48 H 2.667807 3.178176 3.938528 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374542 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969839 4.927916 0.000000 35 H 2.796882 7.125157 4.719165 3.514308 0.000000 36 H 7.806047 8.863870 8.517255 5.284332 5.202042 37 H 9.093736 8.522290 9.255460 5.683276 6.805682 38 H 11.009838 9.281932 10.905775 7.064996 8.938925 39 H 9.467044 7.470024 9.522427 5.036769 8.088369 40 H 7.143068 6.522922 7.582642 2.782109 5.628249 41 H 3.371854 5.124214 4.131597 3.185921 4.516426 42 H 3.388285 7.770969 4.647658 6.937098 6.028658 43 H 2.134574 7.861049 3.941256 6.556686 4.534349 44 H 2.800193 5.165190 2.693356 3.631608 2.579424 45 H 4.099314 4.605136 3.798213 2.526677 3.094748 46 H 4.288234 7.320809 6.178266 2.622833 3.062951 47 H 4.441881 8.546472 6.759163 3.892468 2.514694 48 H 3.111374 7.776524 5.647431 3.724586 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304479 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294615 4.960210 4.302440 0.000000 40 H 4.753937 4.298273 4.959765 2.479107 0.000000 41 H 8.256802 8.866055 10.171231 7.448372 5.535014 42 H 11.070792 12.231088 13.937437 11.670300 9.564907 43 H 9.656346 11.097758 13.092246 11.580602 9.260363 44 H 5.955213 7.009408 8.973283 8.261382 6.070369 45 H 4.829199 5.475339 7.278110 6.601165 4.538551 46 H 5.804310 6.860684 8.437843 6.352991 4.008957 47 H 5.388543 6.968588 8.867197 7.527320 5.132945 48 H 6.710729 8.105306 9.917949 8.070462 5.680417 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485551 5.967392 4.507337 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479086 6.126367 4.755358 4.377983 47 H 4.895800 6.910307 6.019845 4.914844 4.848755 48 H 3.518341 5.183178 4.621493 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865871945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000044 0.000003 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2989 2522. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000171 -0.000002931 -0.000001224 2 9 -0.000001004 -0.000001306 -0.000000246 3 9 0.000000907 0.000002832 0.000000947 4 8 0.000000522 0.000000823 0.000000191 5 7 -0.000002232 0.000000816 0.000000612 6 7 -0.000001764 0.000001187 0.000001260 7 7 -0.000003197 0.000002007 0.000001745 8 7 0.000000748 -0.000000907 -0.000000407 9 7 0.000001276 0.000001324 0.000000150 10 6 -0.000002488 0.000002367 0.000001495 11 6 -0.000002316 0.000001353 0.000001178 12 6 -0.000001373 -0.000000448 0.000000199 13 6 -0.000000204 -0.000000095 0.000000314 14 6 0.000000739 -0.000000970 -0.000000553 15 6 0.000001737 -0.000000927 -0.000000823 16 6 0.000000080 -0.000001463 -0.000000855 17 6 0.000000261 -0.000002614 -0.000001169 18 6 0.000000366 -0.000001513 -0.000000543 19 6 0.000001128 0.000000763 0.000000005 20 6 0.000000567 -0.000000859 -0.000000541 21 6 0.000000253 -0.000001403 -0.000000730 22 6 0.000000430 -0.000000802 -0.000000495 23 6 0.000000988 0.000000236 -0.000000196 24 6 0.000001263 0.000000753 -0.000000083 25 6 0.000001238 0.000000132 -0.000000166 26 6 -0.000000029 0.000000327 0.000000289 27 6 0.000000734 0.000001303 0.000000321 28 6 0.000000465 0.000001873 0.000000408 29 6 0.000000046 0.000001144 0.000000538 30 6 -0.000000291 0.000000028 0.000000059 31 6 -0.000000751 -0.000000059 -0.000000197 32 1 -0.000002768 0.000002860 0.000001942 33 1 -0.000002514 0.000000784 0.000001093 34 1 0.000000451 0.000000567 0.000000052 35 1 0.000000092 -0.000001697 -0.000000742 36 1 0.000000071 -0.000003232 -0.000001334 37 1 -0.000000250 -0.000002158 -0.000000804 38 1 0.000000089 -0.000001195 -0.000000495 39 1 0.000001821 0.000001543 0.000000151 40 1 0.000001514 0.000000540 -0.000000208 41 1 0.000000835 0.000001952 0.000000636 42 1 0.000000105 0.000001426 0.000000625 43 1 -0.000000804 -0.000000500 0.000000076 44 1 -0.000001880 -0.000000852 0.000000106 45 1 -0.000001464 -0.000000567 0.000000216 46 1 0.000002246 -0.000000191 -0.000000692 47 1 0.000002260 -0.000001615 -0.000001275 48 1 0.000001926 -0.000000632 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000080 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 1.82D-12 DEPred=-2.17D-11 R=-8.37D-02 Trust test=-8.37D-02 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.20308579D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023884D-03 Quartic linear search produced a step of -0.49461. Iteration 1 RMS(Cart)= 0.00001302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 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1.86841 -0.00000 -0.00000 0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 -0.00000 0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 -0.00000 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D83 0.00787 0.00000 0.00000 -0.00000 0.00000 0.00787 D84 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D85 0.00694 -0.00000 -0.00000 -0.00000 -0.00000 0.00694 D86 3.13934 -0.00000 -0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 -0.00000 0.00000 -3.11661 D88 0.01579 0.00000 0.00000 -0.00000 0.00000 0.01580 D89 3.13864 -0.00000 -0.00000 0.00000 -0.00000 3.13864 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00620 0.00000 0.00000 0.00000 0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 D97 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 -0.00000 -0.00000 0.00000 -0.00000 -3.13383 D99 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D100 0.00420 0.00000 -0.00000 0.00000 0.00000 0.00420 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 -0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 -0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 -0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000013 0.000004 NO Predicted change in Energy=-2.374741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962959 7.948325 6.665648 2 9 0 -2.010525 10.803489 2.889469 3 9 0 2.351590 9.527656 -0.056468 4 8 0 1.107010 8.410732 4.443505 5 7 0 1.133750 11.171698 5.057068 6 7 0 2.183349 10.902704 5.859215 7 7 0 2.699730 12.558034 4.411449 8 7 0 -0.483232 7.355951 6.490837 9 7 0 3.712833 4.223756 12.038460 10 6 0 3.095140 11.758163 5.437177 11 6 0 1.460150 12.154696 4.198916 12 6 0 -0.086818 10.393294 5.138231 13 6 0 -0.044892 9.172973 4.183262 14 6 0 -1.330324 8.308383 4.366552 15 6 0 -1.303923 7.079799 3.447390 16 6 0 -1.463450 7.861270 5.799182 17 6 0 -2.194613 7.256427 8.036314 18 6 0 -0.876040 7.013180 7.769886 19 6 0 2.938073 4.697193 11.319820 20 6 0 0.107404 6.424088 8.696802 21 6 0 -0.143040 6.371303 10.074294 22 6 0 0.779566 5.802839 10.938213 23 6 0 1.975696 5.284879 10.427237 24 6 0 2.242318 5.339628 9.054885 25 6 0 1.310060 5.907184 8.199052 26 6 0 0.061696 9.664239 2.744582 27 6 0 1.175942 9.352369 1.966554 28 6 0 1.266825 9.841266 0.672428 29 6 0 0.287974 10.639860 0.103567 30 6 0 -0.828556 10.957002 0.870746 31 6 0 -0.919288 10.467352 2.162874 32 1 0 4.076007 11.811334 5.887836 33 1 0 0.771373 12.538921 3.458895 34 1 0 0.972247 7.973960 5.304232 35 1 0 -2.195423 8.928844 4.119149 36 1 0 -2.751093 7.052154 8.938953 37 1 0 -1.057124 6.791701 10.479505 38 1 0 0.584319 5.765117 12.003828 39 1 0 3.171229 4.936880 8.667228 40 1 0 1.505662 5.947038 7.133787 41 1 0 1.965948 8.735300 2.374555 42 1 0 0.401518 11.001136 -0.911377 43 1 0 -1.627577 11.577903 0.483170 44 1 0 -0.935375 11.038194 4.904220 45 1 0 -0.170919 10.053442 6.171990 46 1 0 -0.416189 6.479054 3.655979 47 1 0 -2.191962 6.465894 3.611655 48 1 0 -1.283448 7.386409 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828936 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660085 4.226031 4.800652 0.000000 5 N 5.455336 3.836735 5.507654 2.828446 0.000000 6 N 5.988588 5.139826 6.075719 3.061480 1.348130 7 N 7.641785 5.251795 5.409868 4.442736 2.188846 8 N 2.555487 5.214211 7.457863 2.798750 4.385231 9 N 9.343753 12.639373 13.276732 9.055629 10.181620 10 C 7.261169 5.785329 5.975630 4.018126 2.082180 11 C 6.583481 3.947911 5.079792 3.768527 1.345083 12 C 4.072231 2.987614 5.803452 2.416283 1.449926 13 C 4.022079 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978255 5.882705 2.440696 3.840189 15 C 3.723429 3.830982 5.624215 2.928519 5.027618 16 C 1.734033 4.174012 7.184707 2.957539 4.272601 17 C 1.716917 6.253443 9.556127 5.014121 5.939971 18 C 2.539502 6.282672 8.831308 4.117092 5.356482 19 C 8.188611 11.525896 12.373247 8.026634 9.186775 20 C 3.984471 7.575611 9.554487 4.799635 6.069666 21 C 4.696575 8.646010 10.900370 6.117816 7.060208 22 C 6.071608 9.877924 11.714458 7.006394 7.971069 23 C 6.755281 10.156917 11.315941 6.806660 8.012629 24 C 6.293542 9.271073 10.028373 5.655566 7.157129 25 C 4.977577 7.949324 9.074481 4.518087 6.133372 26 C 5.240960 2.369173 3.620518 2.355908 2.961305 27 C 6.417424 3.620924 2.346378 2.650796 3.586505 28 C 7.575816 4.072120 1.344007 4.036458 4.583976 29 C 7.802169 3.615401 2.349706 4.947211 5.053253 30 C 6.869403 2.344325 3.607781 4.795260 4.628394 31 C 5.549510 1.353413 4.062899 3.679246 3.617655 32 H 8.066901 6.859434 6.597238 4.739740 3.123490 33 H 6.730681 3.327901 4.891071 4.257235 2.134192 34 H 4.164128 4.768044 5.749232 0.974567 3.211339 35 H 2.834640 2.249577 6.202393 3.358529 4.122315 36 H 2.452739 7.156620 10.634053 6.077808 6.865251 37 H 4.417634 8.637827 11.406643 6.613473 7.306649 38 H 6.770949 10.732658 12.756594 8.026890 8.819890 39 H 7.120631 9.728832 9.891911 5.845381 7.487157 40 H 4.918626 7.345946 8.076892 3.669649 5.634549 41 H 6.582320 4.511638 2.585811 2.263553 3.718126 42 H 8.834629 4.505935 2.589361 5.990215 6.015613 43 H 7.292470 2.556686 4.508712 5.761354 5.358216 44 H 4.094022 2.295704 6.139567 3.359636 2.079054 45 H 3.531389 3.836882 6.740414 2.705413 2.048342 46 H 4.207481 4.672278 5.544081 2.582966 5.136756 47 H 3.481223 4.401046 6.593435 3.918876 5.940890 48 H 4.619413 3.527807 4.881476 3.307970 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482082 6.443351 0.000000 9 N 9.226632 11.342745 7.628481 0.000000 10 C 1.319579 1.359508 5.770131 10.036222 0.000000 11 C 2.201611 1.320761 5.661942 11.376855 2.088952 12 C 2.435770 3.602660 3.348454 10.005683 3.475211 13 C 3.281134 4.363904 2.969615 10.015956 4.256208 14 C 4.615674 5.856867 2.477354 10.048671 5.712439 15 C 5.708990 6.853445 3.164232 10.350425 6.722953 16 C 4.749008 6.427867 1.301754 8.885606 6.008125 17 C 6.099316 8.074731 2.308079 7.753205 7.416376 18 C 5.304614 7.403421 1.381215 6.859983 6.612614 19 C 8.300372 10.467818 6.487942 1.157946 9.191705 20 C 5.693808 7.918945 2.466475 5.385839 6.928497 21 C 6.611549 8.855778 3.731813 4.830907 7.810693 22 C 7.333175 9.587405 4.877086 3.508290 8.431439 23 C 7.243612 9.466400 5.082412 2.596086 8.249682 24 C 6.415886 8.595121 4.250708 3.508462 7.417055 25 C 5.585042 7.778877 2.869289 4.832008 6.711812 26 C 3.966881 4.255787 4.433911 11.371272 4.564687 27 C 4.309433 4.309957 5.216099 11.583686 4.638576 28 C 5.373028 4.838836 6.564555 12.912245 5.451612 29 C 6.065395 5.296585 7.223299 13.976327 6.130104 30 C 5.827464 5.248684 6.683730 13.808644 6.073676 31 C 4.845495 4.745981 5.348105 12.568462 5.338809 32 H 2.099663 2.152073 6.403180 9.774119 1.080750 33 H 3.229925 2.150880 6.134320 12.304596 3.150092 34 H 3.217501 4.979457 1.976964 8.180749 4.341030 35 H 5.108581 6.100737 3.321219 10.943529 6.142663 36 H 6.975689 8.973543 3.350934 7.706434 8.281751 37 H 6.981983 9.175285 4.069054 5.637125 8.205614 38 H 8.167495 10.404946 5.836393 3.487778 9.238059 39 H 6.667226 8.741622 4.893226 3.488135 7.547776 40 H 5.161629 7.248599 2.520737 5.647754 6.258921 41 H 4.109471 4.393253 4.984462 10.807252 4.448868 42 H 7.001823 6.003182 8.298369 14.986526 6.937783 43 H 6.624267 5.926012 7.431452 14.701299 6.846805 44 H 3.264478 3.970734 4.034935 10.905952 4.128856 45 H 2.522231 4.196797 2.734166 9.136971 3.756749 46 H 5.583952 6.872677 2.968141 9.612553 6.585673 47 H 6.624210 7.853821 3.464340 10.531136 7.700266 48 H 6.029480 6.830850 4.169253 11.308417 6.893004 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340070 1.550130 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827475 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956877 2.518744 1.506673 2.483359 17 C 7.216367 4.762522 4.810453 3.914174 4.677900 18 C 6.681676 4.355875 4.268417 3.669688 4.344133 19 C 10.416615 8.933508 8.936506 8.922323 9.254539 20 C 7.409505 5.334392 5.286927 4.936465 5.475228 21 C 8.398686 6.367440 6.524051 6.143309 6.765018 22 C 9.285871 7.447328 7.593872 7.342760 7.879339 23 C 9.287204 7.636980 7.628059 7.536793 7.918075 24 C 8.404604 6.804748 6.607464 6.599829 6.859156 25 C 7.419907 5.607591 5.350499 5.236930 5.548533 26 C 3.205174 2.506618 1.523976 2.531176 3.006357 27 C 3.594058 3.568981 2.537009 3.623709 3.675211 28 C 4.222020 4.698987 3.806990 4.768801 4.683466 29 C 4.521129 5.054613 4.348157 5.121301 5.137054 30 C 4.212999 4.367994 3.843130 4.414478 4.679505 31 C 3.557292 3.090508 2.553811 3.112281 3.643273 32 H 3.132580 4.461150 5.181538 6.619169 7.568808 33 H 1.081515 2.856637 3.538446 4.810242 5.840290 34 H 4.351819 2.646196 1.931005 2.508569 3.070559 35 H 4.876034 2.762130 2.165293 1.092967 2.159861 36 H 8.138701 5.719009 5.868389 4.950106 5.679114 37 H 8.633897 6.514766 6.807183 6.304218 7.042340 38 H 10.124744 8.307037 8.553984 8.274179 8.860388 39 H 8.659704 7.269191 6.956570 7.080030 7.201791 40 H 6.866626 5.127126 4.638585 4.612630 4.771419 41 H 3.908503 3.821086 2.739792 3.875012 3.818863 42 H 5.344764 6.099648 5.431097 6.173065 6.106084 43 H 4.865544 5.044485 4.688204 5.085153 5.396692 44 H 2.735429 1.091195 2.189015 2.810150 4.234037 45 H 3.311899 1.091435 2.178565 2.765694 4.189235 46 H 6.002361 4.198432 2.770034 2.164948 1.092005 47 H 6.785667 4.710259 3.502132 2.169575 1.092006 48 H 5.788163 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155741 3.758945 2.487256 3.722055 1.400473 26 C 3.861004 6.236258 5.758571 10.318905 6.777137 27 C 4.886595 7.252283 6.584915 10.595251 7.417064 28 C 6.136644 8.537550 7.934977 11.942425 8.798405 29 C 6.574807 8.974371 8.560385 12.966983 9.573350 30 C 5.854582 8.179592 7.946956 12.749739 9.092330 31 C 4.506719 6.814234 6.585724 11.490153 7.752050 32 H 6.804150 8.042625 7.147529 9.022879 7.256895 33 H 5.687864 7.593061 7.199474 11.312887 8.078843 34 H 2.488031 4.243598 3.227803 7.126638 3.828784 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818143 2.734782 2.724680 4.588539 2.160855 38 H 6.861840 5.068297 4.649363 2.673666 3.405600 39 H 6.185305 5.879678 4.636446 2.673585 3.405832 40 H 3.776384 4.027541 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336575 9.862509 6.983315 42 H 7.639926 10.041111 9.638479 13.991997 10.646735 43 H 6.488473 8.720474 8.631207 13.624328 9.850671 44 H 3.342554 5.069266 4.941285 9.816914 6.063088 45 H 2.572012 3.923562 3.506232 8.053284 4.429938 46 H 2.756918 4.791078 4.173845 8.553394 5.068241 47 H 2.695010 4.494725 4.395686 9.426631 5.580999 48 H 3.437687 5.711745 5.399020 10.228898 6.520749 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038036 9.086327 9.047949 7.954703 6.739816 27 C 8.738531 9.656446 9.421637 8.214845 7.122592 28 C 10.120447 11.042312 10.789786 9.564618 8.492876 29 C 10.854573 11.875521 11.751698 10.584801 9.432909 30 C 10.305526 11.423894 11.461385 10.390635 9.153055 31 C 8.942636 10.082180 10.175395 9.153640 7.886733 32 H 8.057340 8.513216 8.222657 7.434756 6.917454 33 H 9.090609 10.065538 10.130613 9.236265 8.169407 34 H 5.154208 6.040913 5.872244 4.756068 3.572907 35 H 6.798312 8.069826 8.394563 7.545694 6.169639 36 H 2.924807 4.245395 5.261253 5.280184 4.283850 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326001 9.129242 8.760776 7.498918 6.507933 42 H 11.933854 12.945192 12.795226 11.608945 10.477295 43 H 11.013728 12.184155 12.307323 11.285675 10.016067 44 H 7.009803 8.170620 8.489917 7.733008 6.498089 45 H 5.365343 6.456619 6.741979 6.029497 4.847034 46 H 6.425028 7.410670 7.279911 6.124879 4.893514 47 H 6.780319 7.933983 8.075663 7.110560 5.798321 48 H 7.825462 8.926268 8.915584 7.805019 6.523230 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532157 5.461991 6.242849 7.012797 7.067943 33 H 3.045929 3.541874 3.909887 3.885657 3.429395 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743142 4.022331 4.969866 5.021926 4.066187 36 H 7.287318 8.326281 9.605116 10.008577 9.167331 37 H 8.326600 9.165912 10.529926 11.147991 10.475219 38 H 10.060314 10.675452 12.061569 12.863404 12.365169 39 H 8.191145 8.269023 9.570610 10.685197 10.631335 40 H 5.930240 6.197200 7.547928 8.539868 8.353083 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746987 3.991184 4.918372 4.970063 4.035705 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347300 3.693911 4.799852 5.516139 5.289574 47 H 4.007518 4.730843 5.656448 5.989889 5.435211 48 H 2.667808 3.178175 3.938528 4.280689 3.910534 31 32 33 34 35 31 C 0.000000 32 H 6.374528 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969845 4.927929 0.000000 35 H 2.796881 7.125156 4.719160 3.514308 0.000000 36 H 7.806045 8.863882 8.517242 5.284334 5.202042 37 H 9.093721 8.522275 9.255425 5.683268 6.805676 38 H 11.009824 9.281917 10.905746 7.064988 8.938920 39 H 9.467051 7.470058 9.522451 5.036776 8.088371 40 H 7.143080 6.522962 7.582673 2.782124 5.628253 41 H 3.371854 5.124205 4.131626 3.185920 4.516423 42 H 3.388285 7.770946 4.647672 6.937098 6.028656 43 H 2.134573 7.861029 3.941251 6.556686 4.534348 44 H 2.800196 5.165191 2.693350 3.631606 2.579422 45 H 4.099315 4.605139 3.798210 2.526673 3.094753 46 H 4.288238 7.320808 6.178279 2.622830 3.062951 47 H 4.441884 8.546472 6.759168 3.892467 2.514694 48 H 3.111379 7.776518 5.647442 3.724583 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304488 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294610 4.960210 4.302439 0.000000 40 H 4.753932 4.298273 4.959765 2.479108 0.000000 41 H 8.256802 8.866045 10.171223 7.448384 5.535030 42 H 11.070791 12.231074 13.937425 11.670311 9.564920 43 H 9.656343 11.097741 13.092231 11.580610 9.260374 44 H 5.955201 7.009374 8.973251 8.261383 6.070379 45 H 4.829194 5.475308 7.278080 6.601165 4.538560 46 H 5.804312 6.860689 8.437849 6.352990 4.008953 47 H 5.388547 6.968599 8.867209 7.527318 5.132938 48 H 6.710732 8.105309 9.917953 8.070462 5.680416 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485554 5.967397 4.507340 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522396 6.479090 6.126372 4.755356 4.377981 47 H 4.895798 6.910310 6.019849 4.914841 4.848756 48 H 3.518337 5.183181 4.621500 4.442044 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867364111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000006 0.000013 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3169. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2918 2803. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 -0.000002909 -0.000001190 2 9 -0.000000986 -0.000001312 -0.000000283 3 9 0.000001044 0.000002814 0.000000835 4 8 0.000000378 0.000000800 0.000000260 5 7 -0.000001950 0.000000597 0.000000925 6 7 -0.000002131 0.000001506 0.000001047 7 7 -0.000002702 0.000002144 0.000001638 8 7 0.000000554 -0.000000791 -0.000000605 9 7 0.000001282 0.000001263 0.000000154 10 6 -0.000002614 0.000002194 0.000001625 11 6 -0.000002559 0.000001137 0.000001214 12 6 -0.000001402 -0.000000231 0.000000305 13 6 -0.000000077 0.000000031 -0.000000101 14 6 0.000000494 -0.000001111 -0.000000610 15 6 0.000001823 -0.000000861 -0.000000852 16 6 0.000000547 -0.000001577 -0.000000685 17 6 0.000000078 -0.000002586 -0.000001064 18 6 0.000000471 -0.000001457 -0.000000809 19 6 0.000001121 0.000000827 -0.000000009 20 6 0.000000663 -0.000000913 -0.000000514 21 6 0.000000227 -0.000001397 -0.000000558 22 6 0.000000404 -0.000000873 -0.000000456 23 6 0.000000970 0.000000223 -0.000000150 24 6 0.000001402 0.000000744 -0.000000017 25 6 0.000001194 0.000000189 -0.000000293 26 6 0.000000011 0.000000406 0.000000077 27 6 0.000000333 0.000001485 0.000000550 28 6 0.000000510 0.000001746 0.000000692 29 6 0.000000071 0.000001143 0.000000389 30 6 -0.000000517 0.000000083 0.000000196 31 6 -0.000000327 -0.000000412 0.000000126 32 1 -0.000002777 0.000002915 0.000001934 33 1 -0.000002586 0.000000788 0.000000963 34 1 0.000000514 0.000000566 0.000000074 35 1 0.000000124 -0.000001739 -0.000000730 36 1 0.000000036 -0.000003231 -0.000001320 37 1 -0.000000267 -0.000002222 -0.000000841 38 1 0.000000064 -0.000001248 -0.000000541 39 1 0.000001827 0.000001588 0.000000142 40 1 0.000001518 0.000000593 -0.000000173 41 1 0.000000833 0.000001995 0.000000558 42 1 0.000000095 0.000001453 0.000000534 43 1 -0.000000834 -0.000000469 0.000000002 44 1 -0.000001813 -0.000000910 0.000000134 45 1 -0.000001445 -0.000000524 0.000000150 46 1 0.000002204 -0.000000200 -0.000000695 47 1 0.000002246 -0.000001622 -0.000001277 48 1 0.000001907 -0.000000633 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003231 RMS 0.000001228 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 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -4.55D-12 DEPred=-2.37D-11 R= 1.91D-01 Trust test= 1.91D-01 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.08265856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023884D-03 Skip linear search -- no minimum in search direction. 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 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 -0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23919 0.00000 0.00000 -0.00000 -0.00000 1.23919 D6 -0.88044 -0.00000 0.00000 -0.00000 -0.00000 -0.88045 D7 -2.97872 -0.00000 0.00000 -0.00000 -0.00000 -2.97872 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000017 0.000004 NO Predicted change in Energy=-8.218074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962963 7.948320 6.665649 2 9 0 -2.010528 10.803488 2.889465 3 9 0 2.351587 9.527650 -0.056469 4 8 0 1.107006 8.410734 4.443506 5 7 0 1.133756 11.171696 5.057068 6 7 0 2.183344 10.902705 5.859228 7 7 0 2.699751 12.558016 4.411450 8 7 0 -0.483232 7.355960 6.490840 9 7 0 3.712838 4.223757 12.038457 10 6 0 3.095145 11.758154 5.437191 11 6 0 1.460171 12.154683 4.198908 12 6 0 -0.086818 10.393300 5.138227 13 6 0 -0.044895 9.172977 4.183262 14 6 0 -1.330329 8.308389 4.366555 15 6 0 -1.303932 7.079806 3.447393 16 6 0 -1.463451 7.861275 5.799185 17 6 0 -2.194615 7.256423 8.036314 18 6 0 -0.876040 7.013183 7.769888 19 6 0 2.938077 4.697195 11.319817 20 6 0 0.107405 6.424092 8.696803 21 6 0 -0.143049 6.371281 10.074292 22 6 0 0.779558 5.802817 10.938210 23 6 0 1.975700 5.284881 10.427236 24 6 0 2.242332 5.339657 9.054887 25 6 0 1.310073 5.907213 8.199055 26 6 0 0.061692 9.664239 2.744580 27 6 0 1.175939 9.352367 1.966553 28 6 0 1.266821 9.841261 0.672425 29 6 0 0.287970 10.639853 0.103562 30 6 0 -0.828560 10.956997 0.870741 31 6 0 -0.919291 10.467350 2.162870 32 1 0 4.076007 11.811325 5.887861 33 1 0 0.771404 12.538903 3.458874 34 1 0 0.972244 7.973967 5.304235 35 1 0 -2.195427 8.928851 4.119155 36 1 0 -2.751095 7.052146 8.938953 37 1 0 -1.057143 6.791659 10.479502 38 1 0 0.584302 5.765074 12.003822 39 1 0 3.171253 4.936928 8.667231 40 1 0 1.505684 5.947086 7.133793 41 1 0 1.965945 8.735300 2.374556 42 1 0 0.401514 11.001126 -0.911383 43 1 0 -1.627581 11.577896 0.483163 44 1 0 -0.935370 11.038205 4.904210 45 1 0 -0.170925 10.053453 6.171986 46 1 0 -0.416199 6.479059 3.655978 47 1 0 -2.191972 6.465901 3.611660 48 1 0 -1.283461 7.386416 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828942 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660085 4.226031 4.800651 0.000000 5 N 5.455345 3.836743 5.507654 2.828442 0.000000 6 N 5.988587 5.139835 6.075735 3.061485 1.348130 7 N 7.641795 5.251812 5.409865 4.442725 2.188846 8 N 2.555487 5.214211 7.457861 2.798747 4.385225 9 N 9.343754 12.639376 13.276728 9.055629 10.181616 10 C 7.261171 5.785343 5.975645 4.018124 2.082180 11 C 6.583495 3.947926 5.079779 3.768515 1.345083 12 C 4.072242 2.987615 5.803450 2.416283 1.449926 13 C 4.022083 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882707 2.440696 3.840188 15 C 3.723422 3.830976 5.624216 2.928521 5.027618 16 C 1.734033 4.174013 7.184707 2.957537 4.272600 17 C 1.716917 6.253449 9.556127 5.014121 5.939977 18 C 2.539502 6.282675 8.831307 4.117091 5.356482 19 C 8.188612 11.525899 12.373244 8.026634 9.186772 20 C 3.984472 7.575614 9.554485 4.799634 6.069663 21 C 4.696575 8.646021 10.900376 6.117823 7.060224 22 C 6.071608 9.877935 11.714462 7.006400 7.971083 23 C 6.755281 10.156920 11.315938 6.806659 8.012625 24 C 6.293543 9.271069 10.028362 5.655557 7.157107 25 C 4.977578 7.949318 9.074470 4.518076 6.133348 26 C 5.240963 2.369173 3.620518 2.355908 2.961308 27 C 6.417426 3.620924 2.346378 2.650796 3.586505 28 C 7.575818 4.072120 1.344007 4.036458 4.583978 29 C 7.802173 3.615401 2.349706 4.947211 5.053259 30 C 6.869408 2.344325 3.607781 4.795260 4.628402 31 C 5.549515 1.353413 4.062899 3.679245 3.617662 32 H 8.066898 6.859448 6.597261 4.739741 3.123489 33 H 6.730702 3.327918 4.891039 4.257218 2.134192 34 H 4.164127 4.768043 5.749232 0.974567 3.211331 35 H 2.834640 2.249576 6.202397 3.358529 4.122316 36 H 2.452738 7.156627 10.634053 6.077808 6.865260 37 H 4.417634 8.637847 11.406655 6.613487 7.306679 38 H 6.770948 10.732673 12.756602 8.026900 8.819913 39 H 7.120632 9.728821 9.891892 5.845365 7.487122 40 H 4.918627 7.345931 8.076871 3.669625 5.634506 41 H 6.582321 4.511638 2.585811 2.263553 3.718123 42 H 8.834633 4.505935 2.589362 5.990215 6.015619 43 H 7.292475 2.556686 4.508712 5.761354 5.358226 44 H 4.094043 2.295703 6.139560 3.359636 2.079054 45 H 3.531396 3.836879 6.740415 2.705417 2.048341 46 H 4.207476 4.672271 5.544079 2.582968 5.136755 47 H 3.481213 4.401039 6.593437 3.918878 5.940890 48 H 4.619407 3.527798 4.881479 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482071 6.443340 0.000000 9 N 9.226622 11.342727 7.628482 0.000000 10 C 1.319579 1.359508 5.770118 10.036204 0.000000 11 C 2.201611 1.320761 5.661935 11.376846 2.088952 12 C 2.435769 3.602661 3.348454 10.005690 3.475211 13 C 3.281139 4.363902 2.969615 10.015959 4.256210 14 C 4.615674 5.856867 2.477354 10.048672 5.712439 15 C 5.708993 6.853442 3.164235 10.350429 6.722954 16 C 4.749002 6.427864 1.301753 8.885607 6.008120 17 C 6.099311 8.074735 2.308079 7.753205 7.416372 18 C 5.304605 7.403415 1.381216 6.859984 6.612604 19 C 8.300362 10.467800 6.487943 1.157947 9.191686 20 C 5.693797 7.918935 2.466475 5.385840 6.928482 21 C 6.611556 8.855788 3.731815 4.830907 7.810698 22 C 7.333180 9.587411 4.877088 3.508290 8.431440 23 C 7.243601 9.466384 5.082413 2.596086 8.249664 24 C 6.415857 8.595083 4.250707 3.508462 7.417015 25 C 5.585010 7.778839 2.869287 4.832008 6.711772 26 C 3.966892 4.255791 4.433910 11.371273 4.564698 27 C 4.309447 4.309955 5.216097 11.583684 4.638587 28 C 5.373044 4.838838 6.564553 12.912243 5.451627 29 C 6.065412 5.296596 7.223298 13.976327 6.130124 30 C 5.827479 5.248700 6.683729 13.808645 6.073695 31 C 4.845507 4.745994 5.348104 12.568463 5.338824 32 H 2.099663 2.152073 6.403165 9.774094 1.080750 33 H 3.229925 2.150881 6.134316 12.304589 3.150092 34 H 3.217497 4.979443 1.976961 8.180750 4.341020 35 H 5.108580 6.100741 3.321219 10.943530 6.142664 36 H 6.975686 8.973550 3.350934 7.706435 8.281749 37 H 6.982005 9.175314 4.069058 5.637124 8.205636 38 H 8.167510 10.404965 5.836396 3.487778 9.238072 39 H 6.667183 8.741565 4.893224 3.488136 7.547719 40 H 5.161578 7.248540 2.520733 5.647754 6.258861 41 H 4.109483 4.393241 4.984461 10.807249 4.448873 42 H 7.001841 6.003195 8.298368 14.986525 6.937804 43 H 6.624282 5.926034 7.431451 14.701301 6.846826 44 H 3.264475 3.970736 4.034942 10.905962 4.128855 45 H 2.522227 4.196797 2.734168 9.136982 3.756746 46 H 5.583957 6.872671 2.968146 9.612558 6.585674 47 H 6.624211 7.853819 3.464344 10.531139 7.700266 48 H 6.029487 6.830850 4.169256 11.308421 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754889 2.547283 1.559952 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956880 2.518745 1.506673 2.483359 17 C 7.216377 4.762533 4.810457 3.914174 4.677896 18 C 6.681677 4.355882 4.268419 3.669688 4.344133 19 C 10.416606 8.933514 8.936508 8.922324 9.254542 20 C 7.409501 5.334398 5.286929 4.936466 5.475229 21 C 8.398702 6.367460 6.524061 6.143312 6.765017 22 C 9.285884 7.447346 7.593881 7.342763 7.879339 23 C 9.287196 7.636985 7.628061 7.536795 7.918077 24 C 8.404576 6.804740 6.607457 6.599828 6.859162 25 C 7.419878 5.607580 5.350491 5.236929 5.548540 26 C 3.205171 2.506617 1.523976 2.531176 3.006355 27 C 3.594046 3.568979 2.537009 3.623710 3.675212 28 C 4.222012 4.698986 3.806990 4.768802 4.683466 29 C 4.521130 5.054612 4.348157 5.121301 5.137051 30 C 4.213007 4.367993 3.843130 4.414477 4.679500 31 C 3.557300 3.090508 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181541 6.619169 7.568811 33 H 1.081515 2.856638 3.538437 4.810240 5.840282 34 H 4.351805 2.646195 1.931005 2.508570 3.070565 35 H 4.876038 2.762128 2.165293 1.092967 2.159861 36 H 8.138714 5.719021 5.868393 4.950106 5.679109 37 H 8.633931 6.514797 6.807200 6.304223 7.042336 38 H 10.124769 8.307063 8.553997 8.274184 8.860386 39 H 8.659659 7.269174 6.956558 7.080028 7.201799 40 H 6.866577 5.127101 4.638567 4.612626 4.771429 41 H 3.908484 3.821084 2.739792 3.875014 3.818866 42 H 5.344765 6.099647 5.431096 6.173065 6.106081 43 H 4.865558 5.044486 4.688204 5.085152 5.396686 44 H 2.735433 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178565 2.765691 4.189236 46 H 6.002353 4.198433 2.770034 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487256 3.722055 1.400473 26 C 3.861004 6.236261 5.758572 10.318905 6.777138 27 C 4.886595 7.252284 6.584914 10.595250 7.417063 28 C 6.136644 8.537552 7.934976 11.942423 8.798404 29 C 6.574808 8.974374 8.560386 12.966982 9.573350 30 C 5.854583 8.179596 7.946958 12.749740 9.092332 31 C 4.506720 6.814239 6.585726 11.490155 7.752052 32 H 6.804143 8.042617 7.147514 9.022853 7.256875 33 H 5.687867 7.593077 7.199478 11.312881 8.078843 34 H 2.488029 4.243598 3.227802 7.126638 3.828782 35 H 2.120851 4.259243 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734779 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673665 3.405601 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776382 4.027544 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336574 9.862507 6.983313 42 H 7.639927 10.041114 9.638480 13.991996 10.646735 43 H 6.488475 8.720479 8.631209 13.624330 9.850673 44 H 3.342564 5.069285 4.941299 9.816925 6.063100 45 H 2.572013 3.923572 3.506240 8.053295 4.429947 46 H 2.756918 4.791075 4.173846 8.553399 5.068243 47 H 2.695010 4.494719 4.395686 9.426633 5.581000 48 H 3.437686 5.711741 5.399020 10.228902 6.520751 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086335 9.047950 7.954695 6.739807 27 C 8.738538 9.656452 9.421636 8.214836 7.122582 28 C 10.120454 11.042318 10.789784 9.564608 8.492865 29 C 10.854581 11.875528 11.751697 10.584792 9.432899 30 C 10.305536 11.423902 11.461385 10.390627 9.153046 31 C 8.942646 10.082189 10.175396 9.153633 7.886726 32 H 8.057339 8.513212 8.222632 7.434709 6.917409 33 H 9.090629 10.065554 10.130608 9.236240 8.169381 34 H 5.154214 6.040918 5.872243 4.756060 3.572896 35 H 6.798314 8.069829 8.394564 7.545693 6.169636 36 H 2.924804 4.245394 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129247 8.760773 7.498907 6.507921 42 H 11.933862 12.945199 12.795225 11.608935 10.477285 43 H 11.013738 12.184165 12.307325 11.285669 10.016060 44 H 7.009829 8.170644 8.489928 7.733005 6.498084 45 H 5.365367 6.456641 6.741990 6.029495 4.847027 46 H 6.425027 7.410670 7.279915 6.124887 4.893523 47 H 6.780313 7.933978 8.075665 7.110570 5.798331 48 H 7.825462 8.926269 8.915587 7.805025 6.523236 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532171 5.462007 6.242871 7.012822 7.067966 33 H 3.045915 3.541847 3.909860 3.885642 3.429394 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066189 36 H 7.287321 8.326282 9.605118 10.008580 9.167335 37 H 8.326616 9.165926 10.529940 11.148007 10.475237 38 H 10.060327 10.675462 12.061579 12.863416 12.365182 39 H 8.191131 8.269006 9.570593 10.685181 10.631321 40 H 5.930221 6.197180 7.547908 8.539849 8.353066 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918366 4.970057 4.035700 45 H 3.457269 4.471156 5.688349 6.113936 5.417755 46 H 3.347297 3.693909 4.799849 5.516133 5.289567 47 H 4.007517 4.730844 5.656448 5.989886 5.435207 48 H 2.667807 3.178177 3.938528 4.280686 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434302 4.969837 4.927913 0.000000 35 H 2.796882 7.125157 4.719166 3.514308 0.000000 36 H 7.806050 8.863874 8.517262 5.284333 5.202042 37 H 9.093738 8.522291 9.255464 5.683279 6.805682 38 H 11.009838 9.281926 10.905774 7.064997 8.938924 39 H 9.467038 7.469994 9.522409 5.036763 8.088368 40 H 7.143063 6.522898 7.582627 2.782101 5.628249 41 H 3.371854 5.124217 4.131594 3.185921 4.516427 42 H 3.388285 7.770974 4.647658 6.937098 6.028659 43 H 2.134574 7.861054 3.941259 6.556686 4.534350 44 H 2.800192 5.165190 2.693356 3.631607 2.579424 45 H 4.099314 4.605136 3.798213 2.526676 3.094746 46 H 4.288233 7.320811 6.178265 2.622837 3.062951 47 H 4.441880 8.546473 6.759163 3.892472 2.514694 48 H 3.111371 7.776527 5.647430 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304479 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753938 4.298273 4.959764 2.479107 0.000000 41 H 8.256802 8.866057 10.171232 7.448366 5.535008 42 H 11.070794 12.231090 13.937438 11.670295 9.564902 43 H 9.656349 11.097760 13.092247 11.580597 9.260358 44 H 5.955222 7.009413 8.973283 8.261371 6.070360 45 H 4.829205 5.475343 7.278109 6.601153 4.538539 46 H 5.804307 6.860686 8.437848 6.353001 4.008967 47 H 5.388538 6.968588 8.867200 7.527332 5.132957 48 H 6.710727 8.105307 9.917952 8.070470 5.680425 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485550 5.967390 4.507336 0.000000 45 H 4.552387 7.169371 6.066999 1.778024 0.000000 46 H 3.522397 6.479084 6.126365 4.755358 4.377985 47 H 4.895802 6.910307 6.019844 4.914844 4.848755 48 H 3.518343 5.183177 4.621491 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866496372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000012 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2866 2410. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000105 -0.000002868 -0.000001207 2 9 -0.000001027 -0.000001298 -0.000000258 3 9 0.000000945 0.000002826 0.000000912 4 8 0.000000508 0.000000877 0.000000225 5 7 -0.000002164 0.000000830 0.000000748 6 7 -0.000001892 0.000001263 0.000001146 7 7 -0.000003044 0.000002081 0.000001747 8 7 0.000000626 -0.000000979 -0.000000468 9 7 0.000001252 0.000001299 0.000000128 10 6 -0.000002483 0.000002288 0.000001538 11 6 -0.000002507 0.000001173 0.000001159 12 6 -0.000001257 -0.000000317 0.000000190 13 6 -0.000000215 -0.000000086 0.000000205 14 6 0.000000682 -0.000000986 -0.000000566 15 6 0.000001737 -0.000000918 -0.000000838 16 6 0.000000240 -0.000001498 -0.000000726 17 6 0.000000228 -0.000002600 -0.000001111 18 6 0.000000461 -0.000001459 -0.000000702 19 6 0.000001340 0.000000675 0.000000190 20 6 0.000000574 -0.000000877 -0.000000473 21 6 0.000000231 -0.000001358 -0.000000731 22 6 0.000000237 -0.000000709 -0.000000432 23 6 0.000000932 0.000000254 -0.000000196 24 6 0.000001289 0.000000756 -0.000000322 25 6 0.000001219 0.000000129 -0.000000229 26 6 0.000000012 0.000000349 0.000000169 27 6 0.000000596 0.000001363 0.000000401 28 6 0.000000478 0.000001842 0.000000493 29 6 0.000000075 0.000001131 0.000000483 30 6 -0.000000385 0.000000053 0.000000123 31 6 -0.000000593 -0.000000173 -0.000000121 32 1 -0.000002756 0.000002872 0.000001951 33 1 -0.000002519 0.000000823 0.000001070 34 1 0.000000457 0.000000530 0.000000072 35 1 0.000000102 -0.000001722 -0.000000744 36 1 0.000000062 -0.000003229 -0.000001329 37 1 -0.000000219 -0.000002162 -0.000000812 38 1 0.000000101 -0.000001195 -0.000000472 39 1 0.000001845 0.000001510 0.000000154 40 1 0.000001510 0.000000527 -0.000000175 41 1 0.000000832 0.000001973 0.000000607 42 1 0.000000108 0.000001434 0.000000596 43 1 -0.000000822 -0.000000492 0.000000057 44 1 -0.000001864 -0.000000903 0.000000140 45 1 -0.000001479 -0.000000578 0.000000197 46 1 0.000002250 -0.000000198 -0.000000691 47 1 0.000002269 -0.000001615 -0.000001276 48 1 0.000001925 -0.000000642 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000001225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000085 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= -3.37D-11 DEPred=-8.22D-12 R= 4.09D+00 Trust test= 4.09D+00 RLast= 5.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.63370107D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -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 0.000254 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.197691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962954 7.948334 6.665648 2 9 0 -2.010521 10.803485 2.889470 3 9 0 2.351599 9.527664 -0.056463 4 8 0 1.107018 8.410733 4.443508 5 7 0 1.133739 11.171706 5.057069 6 7 0 2.183353 10.902712 5.859195 7 7 0 2.699696 12.558067 4.411445 8 7 0 -0.483231 7.355940 6.490833 9 7 0 3.712823 4.223740 12.038461 10 6 0 3.095130 11.758185 5.437155 11 6 0 1.460117 12.154720 4.198925 12 6 0 -0.086819 10.393289 5.138236 13 6 0 -0.044887 9.172971 4.183264 14 6 0 -1.330317 8.308376 4.366549 15 6 0 -1.303907 7.079791 3.447390 16 6 0 -1.463447 7.861264 5.799180 17 6 0 -2.194610 7.256435 8.036315 18 6 0 -0.876039 7.013177 7.769884 19 6 0 2.938064 4.697179 11.319820 20 6 0 0.107402 6.424082 8.696801 21 6 0 -0.143023 6.371338 10.074298 22 6 0 0.779581 5.802872 10.938218 23 6 0 1.975690 5.284867 10.427237 24 6 0 2.242293 5.339576 9.054879 25 6 0 1.310038 5.907135 8.199046 26 6 0 0.061702 9.664239 2.744585 27 6 0 1.175950 9.352372 1.966557 28 6 0 1.266833 9.841271 0.672432 29 6 0 0.287982 10.639865 0.103571 30 6 0 -0.828550 10.957004 0.870750 31 6 0 -0.919282 10.467351 2.162876 32 1 0 4.076003 11.811360 5.887801 33 1 0 0.771325 12.538950 3.458920 34 1 0 0.972252 7.973955 5.304232 35 1 0 -2.195417 8.928833 4.119142 36 1 0 -2.751088 7.052167 8.938956 37 1 0 -1.057090 6.791773 10.479511 38 1 0 0.584348 5.765182 12.003836 39 1 0 3.171189 4.936794 8.667219 40 1 0 1.505625 5.946958 7.133777 41 1 0 1.965956 8.735304 2.374559 42 1 0 0.401527 11.001142 -0.911372 43 1 0 -1.627572 11.577904 0.483174 44 1 0 -0.935384 11.038180 4.904231 45 1 0 -0.170912 10.053433 6.171994 46 1 0 -0.416172 6.479050 3.655984 47 1 0 -2.191945 6.465882 3.611652 48 1 0 -1.283429 7.386398 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828927 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660084 4.226032 4.800652 0.000000 5 N 5.455323 3.836723 5.507654 2.828453 0.000000 6 N 5.988588 5.139815 6.075695 3.061474 1.348130 7 N 7.641772 5.251772 5.409871 4.442750 2.188846 8 N 2.555488 5.214212 7.457864 2.798753 4.385242 9 N 9.343753 12.639373 13.276736 9.055630 10.181637 10 C 7.261166 5.785311 5.975609 4.018129 2.082181 11 C 6.583461 3.947890 5.079811 3.768546 1.345083 12 C 4.072216 2.987614 5.803454 2.416282 1.449926 13 C 4.022074 2.862900 4.883056 1.405567 2.479443 14 C 2.842708 2.978256 5.882704 2.440696 3.840189 15 C 3.723438 3.830989 5.624214 2.928518 5.027619 16 C 1.734032 4.174010 7.184707 2.957541 4.272603 17 C 1.716917 6.253436 9.556126 5.014121 5.939963 18 C 2.539501 6.282669 8.831308 4.117093 5.356486 19 C 8.188610 11.525896 12.373251 8.026636 9.186792 20 C 3.984471 7.575609 9.554489 4.799636 6.069675 21 C 4.696575 8.645995 10.900359 6.117803 7.060187 22 C 6.071608 9.877912 11.714449 7.006383 7.971055 23 C 6.755280 10.156916 11.315944 6.806661 8.012644 24 C 6.293540 9.271085 10.028389 5.655581 7.157173 25 C 4.977575 7.949337 9.074497 4.518106 6.133418 26 C 5.240955 2.369173 3.620518 2.355909 2.961301 27 C 6.417421 3.620925 2.346378 2.650796 3.586505 28 C 7.575813 4.072120 1.344007 4.036459 4.583973 29 C 7.802165 3.615401 2.349706 4.947212 5.053246 30 C 6.869398 2.344324 3.607781 4.795260 4.628384 31 C 5.549504 1.353413 4.062898 3.679246 3.617646 32 H 8.066903 6.859415 6.597204 4.739738 3.123490 33 H 6.730653 3.327879 4.891116 4.257262 2.134192 34 H 4.164127 4.768045 5.749231 0.974567 3.211352 35 H 2.834640 2.249577 6.202389 3.358529 4.122313 36 H 2.452740 7.156613 10.634052 6.077807 6.865241 37 H 4.417636 8.637800 11.406621 6.613450 7.306602 38 H 6.770949 10.732638 12.756577 8.026873 8.819859 39 H 7.120629 9.728852 9.891938 5.845407 7.487224 40 H 4.918622 7.345970 8.076922 3.669689 5.634626 41 H 6.582318 4.511638 2.585812 2.263553 3.718131 42 H 8.834625 4.505935 2.589361 5.990215 6.015605 43 H 7.292463 2.556685 4.508712 5.761354 5.358204 44 H 4.093993 2.295705 6.139576 3.359636 2.079053 45 H 3.531379 3.836887 6.740413 2.705408 2.048343 46 H 4.207490 4.672284 5.544083 2.582963 5.136758 47 H 3.481237 4.401053 6.593433 3.918875 5.940891 48 H 4.619422 3.527818 4.881473 3.307967 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482101 6.443369 0.000000 9 N 9.226660 11.342786 7.628480 0.000000 10 C 1.319579 1.359508 5.770153 10.036266 0.000000 11 C 2.201611 1.320761 5.661955 11.376882 2.088952 12 C 2.435770 3.602660 3.348455 10.005684 3.475211 13 C 3.281128 4.363906 2.969617 10.015956 4.256205 14 C 4.615674 5.856867 2.477352 10.048669 5.712439 15 C 5.708985 6.853448 3.164225 10.350416 6.722950 16 C 4.749017 6.427871 1.301754 8.885606 6.008134 17 C 6.099323 8.074727 2.308080 7.753204 7.416382 18 C 5.304629 7.403431 1.381215 6.859983 6.612632 19 C 8.300400 10.467857 6.487941 1.157946 9.191747 20 C 5.693830 7.918966 2.466475 5.385839 6.928525 21 C 6.611540 8.855764 3.731809 4.830907 7.810688 22 C 7.333172 9.587401 4.877083 3.508291 8.431442 23 C 7.243639 9.466434 5.082411 2.596087 8.249721 24 C 6.415945 8.595191 4.250710 3.508462 7.417129 25 C 5.585102 7.778944 2.869292 4.832008 6.711883 26 C 3.966865 4.255781 4.433912 11.371273 4.564672 27 C 4.309413 4.309960 5.216100 11.583688 4.638560 28 C 5.373004 4.838832 6.564555 12.912247 5.451589 29 C 6.065371 5.296568 7.223299 13.976329 6.130077 30 C 5.827443 5.248661 6.683730 13.808645 6.073649 31 C 4.845478 4.745962 5.348105 12.568462 5.338788 32 H 2.099662 2.152073 6.403204 9.774174 1.080750 33 H 3.229926 2.150880 6.134330 12.304618 3.150091 34 H 3.217509 4.979479 1.976966 8.180751 4.341045 35 H 5.108582 6.100730 3.321219 10.943529 6.142660 36 H 6.975696 8.973536 3.350934 7.706431 8.281756 37 H 6.981949 9.175239 4.069048 5.637126 8.205579 38 H 8.167475 10.404921 5.836389 3.487779 9.238041 39 H 6.667308 8.741723 4.893230 3.488135 7.547879 40 H 5.161721 7.248700 2.520745 5.647754 6.259026 41 H 4.109453 4.393267 4.984463 10.807254 4.448858 42 H 7.001798 6.003164 8.298370 14.986528 6.937752 43 H 6.624246 5.925983 7.431451 14.701299 6.846776 44 H 3.264481 3.970731 4.034928 10.905946 4.128857 45 H 2.522238 4.196798 2.734167 9.136966 3.756753 46 H 5.583946 6.872685 2.968132 9.612541 6.585672 47 H 6.624209 7.853823 3.464332 10.531125 7.700266 48 H 6.029472 6.830851 4.169247 11.308407 6.892997 11 12 13 14 15 11 C 0.000000 12 C 2.525461 0.000000 13 C 3.340076 1.550130 0.000000 14 C 4.754890 2.547282 1.559951 0.000000 15 C 5.827481 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956873 2.518744 1.506673 2.483359 17 C 7.216355 4.762509 4.810449 3.914175 4.677904 18 C 6.681679 4.355869 4.268415 3.669686 4.344130 19 C 10.416640 8.933508 8.936506 8.922320 9.254530 20 C 7.409516 5.334389 5.286926 4.936464 5.475223 21 C 8.398664 6.367413 6.524036 6.143303 6.765018 22 C 9.285858 7.447306 7.593860 7.342755 7.879337 23 C 9.287226 7.636979 7.628059 7.536791 7.918067 24 C 8.404658 6.804769 6.607477 6.599830 6.859142 25 C 7.419960 5.607615 5.350515 5.236933 5.548519 26 C 3.205177 2.506619 1.523977 2.531176 3.006359 27 C 3.594074 3.568982 2.537009 3.623708 3.675211 28 C 4.222032 4.698989 3.806991 4.768800 4.683467 29 C 4.521129 5.054614 4.348158 5.121300 5.137058 30 C 4.212988 4.367994 3.843131 4.414478 4.679510 31 C 3.557281 3.090509 2.553812 3.112281 3.643278 32 H 3.132580 4.461150 5.181532 6.619169 7.568803 33 H 1.081515 2.856637 3.538459 4.810244 5.840303 34 H 4.351840 2.646198 1.931005 2.508567 3.070552 35 H 4.876027 2.762131 2.165293 1.092967 2.159861 36 H 8.138685 5.718995 5.868385 4.950107 5.679120 37 H 8.633846 6.514719 6.807157 6.304209 7.042344 38 H 10.124713 8.307004 8.553965 8.274173 8.860389 39 H 8.659785 7.269228 6.956593 7.080034 7.201773 40 H 6.866712 5.127174 4.638618 4.612636 4.771398 41 H 3.908527 3.821087 2.739791 3.875010 3.818860 42 H 5.344762 6.099649 5.431097 6.173064 6.106087 43 H 4.865526 5.044485 4.688204 5.085152 5.396698 44 H 2.735424 1.091195 2.189014 2.810143 4.234034 45 H 3.311897 1.091435 2.178564 2.765696 4.189236 46 H 6.002372 4.198429 2.770034 2.164948 1.092005 47 H 6.785670 4.710258 3.502132 2.169575 1.092006 48 H 5.788169 4.239755 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608747 5.702042 0.000000 20 C 3.595729 2.535411 1.474233 4.227893 0.000000 21 C 4.715934 3.024198 2.501917 3.721187 1.401068 22 C 5.973095 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539947 4.939426 3.765123 2.454939 2.421185 25 C 4.155743 3.758942 2.487256 3.722055 1.400474 26 C 3.861004 6.236255 5.758570 10.318906 6.777137 27 C 4.886595 7.252281 6.584914 10.595253 7.417065 28 C 6.136644 8.537548 7.934976 11.942427 8.798406 29 C 6.574807 8.974368 8.560383 12.966985 9.573350 30 C 5.854581 8.179588 7.946954 12.749740 9.092329 31 C 4.506718 6.814229 6.585721 11.490153 7.752049 32 H 6.804162 8.042639 7.147553 9.022932 7.256930 33 H 5.687861 7.593041 7.199471 11.312907 8.078848 34 H 2.488032 4.243598 3.227803 7.126639 3.828785 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601586 2.936681 37 H 4.818137 2.734789 2.724679 4.588540 2.160855 38 H 6.861836 5.068300 4.649363 2.673666 3.405600 39 H 6.185308 5.879674 4.636446 2.673585 3.405832 40 H 3.776388 4.027535 2.685848 4.597476 2.150748 41 H 4.924711 7.180030 6.336575 9.862512 6.983316 42 H 7.639926 10.041108 9.638477 13.991999 10.646735 43 H 6.488472 8.720468 8.631204 13.624328 9.850669 44 H 3.342541 5.069241 4.941269 9.816908 6.063076 45 H 2.572011 3.923550 3.506225 8.053279 4.429932 46 H 2.756917 4.791082 4.173841 8.553383 5.068233 47 H 2.695010 4.494733 4.395684 9.426620 5.580993 48 H 3.437687 5.711750 5.399018 10.228889 6.520744 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417321 2.792009 2.407311 1.386966 0.000000 26 C 8.038022 9.086316 9.047950 7.954716 6.739831 27 C 8.738518 9.656435 9.421639 8.214860 7.122608 28 C 10.120435 11.042302 10.789787 9.564633 8.492892 29 C 10.854560 11.875510 11.751699 10.584815 9.432923 30 C 10.305512 11.423882 11.461385 10.390647 9.153068 31 C 8.942622 10.082168 10.175395 9.153652 7.886747 32 H 8.057343 8.513227 8.222706 7.434841 6.917535 33 H 9.090582 10.065521 10.130629 9.236314 8.169453 34 H 5.154197 6.040904 5.872245 4.756082 3.572925 35 H 6.798307 8.069823 8.394563 7.545697 6.169643 36 H 2.924813 4.245398 5.261250 5.280177 4.283843 37 H 1.084657 2.135812 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397764 3.875780 3.392079 2.145280 1.083807 41 H 8.325989 9.129233 8.760778 7.498934 6.507950 42 H 11.933841 12.945181 12.795227 11.608959 10.477310 43 H 11.013713 12.184142 12.307323 11.285687 10.016080 44 H 7.009768 8.170591 8.489909 7.733021 6.498104 45 H 5.365312 6.456593 6.741974 6.029514 4.847055 46 H 6.425027 7.410666 7.279900 6.124860 4.893496 47 H 6.780325 7.933985 8.075653 7.110539 5.798298 48 H 7.825460 8.926265 8.915576 7.805006 6.523218 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386378 0.000000 29 C 2.824535 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384768 32 H 5.532138 5.461966 6.242816 7.012761 7.067911 33 H 3.045948 3.541912 3.909925 3.885680 3.429399 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743140 4.022328 4.969862 5.021923 4.066184 36 H 7.287314 8.326279 9.605114 10.008574 9.167326 37 H 8.326575 9.165889 10.529903 11.147967 10.475193 38 H 10.060296 10.675434 12.061551 12.863385 12.365149 39 H 8.191169 8.269049 9.570637 10.685222 10.631358 40 H 5.930270 6.197232 7.547958 8.539896 8.353110 41 H 2.150819 1.082289 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145341 1.083293 2.165870 43 H 3.410240 3.874681 3.380723 2.166416 1.083590 44 H 2.746992 3.991191 4.918381 4.970072 4.035712 45 H 3.457270 4.471154 5.688348 6.113938 5.417759 46 H 3.347304 3.693913 4.799856 5.516144 5.289580 47 H 4.007520 4.730843 5.656448 5.989892 5.435215 48 H 2.667812 3.178173 3.938528 4.280694 3.910542 31 32 33 34 35 31 C 0.000000 32 H 6.374504 0.000000 33 H 2.971431 4.165302 0.000000 34 H 4.434303 4.969859 4.927953 0.000000 35 H 2.796879 7.125154 4.719152 3.514308 0.000000 36 H 7.806040 8.863895 8.517217 5.284333 5.202044 37 H 9.093695 8.522247 9.255368 5.683247 6.805668 38 H 11.009804 9.281908 10.905709 7.064973 8.938915 39 H 9.467074 7.470175 9.522526 5.036800 8.088377 40 H 7.143107 6.523075 7.582752 2.782164 5.628261 41 H 3.371854 5.124186 4.131670 3.185919 4.516420 42 H 3.388285 7.770906 4.647693 6.937097 6.028653 43 H 2.134573 7.860996 3.941241 6.556686 4.534345 44 H 2.800202 5.165193 2.693342 3.631605 2.579417 45 H 4.099318 4.605145 3.798207 2.526671 3.094761 46 H 4.288244 7.320804 6.178298 2.622820 3.062951 47 H 4.441889 8.546470 6.759175 3.892461 2.514694 48 H 3.111387 7.776507 5.647458 3.724576 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304505 0.000000 38 H 4.709029 2.464097 0.000000 39 H 6.294601 4.960211 4.302440 0.000000 40 H 4.753921 4.298273 4.959765 2.479108 0.000000 41 H 8.256801 8.866023 10.171206 7.448411 5.535064 42 H 11.070788 12.231050 13.937407 11.670336 9.564948 43 H 9.656337 11.097714 13.092211 11.580632 9.260399 44 H 5.955174 7.009318 8.973210 8.261413 6.070416 45 H 4.829181 5.475257 7.278042 6.601196 4.538605 46 H 5.804317 6.860693 8.437849 6.352967 4.008924 47 H 5.388557 6.968615 8.867217 7.527288 5.132901 48 H 6.710738 8.105311 9.917952 8.070446 5.680399 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528765 0.000000 44 H 4.485560 5.967406 4.507346 0.000000 45 H 4.552382 7.169373 6.067004 1.778024 0.000000 46 H 3.522395 6.479096 6.126379 4.755352 4.377976 47 H 4.895795 6.910313 6.019855 4.914836 4.848757 48 H 3.518332 5.183185 4.621509 4.442046 4.752332 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866303407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000028 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2726 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2864 2410. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000002919 -0.000001204 2 9 -0.000000891 -0.000001363 -0.000000281 3 9 0.000001092 0.000002802 0.000000834 4 8 0.000000234 0.000000774 0.000000183 5 7 -0.000001457 0.000000575 0.000000932 6 7 -0.000002311 0.000001509 0.000001004 7 7 -0.000002663 0.000002251 0.000001497 8 7 0.000000524 -0.000000797 -0.000000520 9 7 0.000001342 0.000001216 0.000000215 10 6 -0.000002772 0.000002042 0.000001786 11 6 -0.000002484 0.000001275 0.000001153 12 6 -0.000001760 -0.000000163 0.000000479 13 6 0.000000180 0.000000116 -0.000000337 14 6 0.000000105 -0.000001405 -0.000000657 15 6 0.000002027 -0.000000756 -0.000000873 16 6 0.000000793 -0.000001473 -0.000000821 17 6 0.000000189 -0.000002559 -0.000001112 18 6 0.000000470 -0.000001514 -0.000000693 19 6 0.000001092 0.000000856 -0.000000030 20 6 0.000000741 -0.000000927 -0.000000657 21 6 0.000000179 -0.000001372 -0.000000589 22 6 0.000000524 -0.000000969 -0.000000364 23 6 0.000000887 0.000000281 -0.000000320 24 6 0.000001599 0.000000636 0.000000217 25 6 0.000000942 0.000000339 -0.000000258 26 6 -0.000000164 0.000000395 0.000000287 27 6 0.000000363 0.000001575 0.000000433 28 6 0.000000558 0.000001715 0.000000764 29 6 -0.000000010 0.000001110 0.000000442 30 6 -0.000000522 0.000000111 0.000000119 31 6 -0.000000367 -0.000000415 0.000000272 32 1 -0.000002794 0.000002947 0.000001906 33 1 -0.000002647 0.000000680 0.000000954 34 1 0.000000560 0.000000554 0.000000161 35 1 0.000000135 -0.000001735 -0.000000731 36 1 0.000000009 -0.000003197 -0.000001342 37 1 -0.000000269 -0.000002269 -0.000000867 38 1 0.000000067 -0.000001266 -0.000000567 39 1 0.000001775 0.000001620 0.000000144 40 1 0.000001510 0.000000606 -0.000000177 41 1 0.000000875 0.000001967 0.000000529 42 1 0.000000073 0.000001461 0.000000520 43 1 -0.000000783 -0.000000482 -0.000000027 44 1 -0.000001744 -0.000000873 0.000000105 45 1 -0.000001407 -0.000000536 0.000000135 46 1 0.000002169 -0.000000240 -0.000000687 47 1 0.000002195 -0.000001613 -0.000001264 48 1 0.000001870 -0.000000568 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003197 RMS 0.000001234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000092 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= 5.46D-11 DEPred=-5.20D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.50920010D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023885D-03 Quartic linear search produced a step of -0.78256. Iteration 1 RMS(Cart)= 0.00003784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 0.00000 1.90217 A17 1.85986 0.00000 -0.00000 0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 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-0.00000 -0.00000 3.13783 D100 0.00420 -0.00000 0.00000 -0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02612 D103 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 -0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 -0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 0.00000 -0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 -0.00000 0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.999259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962961 7.948324 6.665648 2 9 0 -2.010531 10.803485 2.889463 3 9 0 2.351589 9.527662 -0.056468 4 8 0 1.107006 8.410731 4.443501 5 7 0 1.133751 11.171688 5.057075 6 7 0 2.183338 10.902692 5.859238 7 7 0 2.699750 12.558010 4.411469 8 7 0 -0.483233 7.355951 6.490834 9 7 0 3.712842 4.223769 12.038457 10 6 0 3.095140 11.758142 5.437207 11 6 0 1.460170 12.154678 4.198921 12 6 0 -0.086823 10.393293 5.138227 13 6 0 -0.044897 9.172972 4.183258 14 6 0 -1.330329 8.308382 4.366549 15 6 0 -1.303931 7.079800 3.447386 16 6 0 -1.463453 7.861268 5.799180 17 6 0 -2.194611 7.256431 8.036314 18 6 0 -0.876039 7.013183 7.769884 19 6 0 2.938081 4.697205 11.319817 20 6 0 0.107406 6.424093 8.696800 21 6 0 -0.143040 6.371300 10.074291 22 6 0 0.779568 5.802839 10.938210 23 6 0 1.975702 5.284888 10.427235 24 6 0 2.242327 5.339645 9.054883 25 6 0 1.310067 5.907199 8.199051 26 6 0 0.061691 9.664238 2.744578 27 6 0 1.175939 9.352371 1.966551 28 6 0 1.266822 9.841269 0.672425 29 6 0 0.287971 10.639862 0.103564 30 6 0 -0.828560 10.957001 0.870742 31 6 0 -0.919293 10.467350 2.162869 32 1 0 4.076001 11.811310 5.887880 33 1 0 0.771405 12.538902 3.458887 34 1 0 0.972244 7.973961 5.304229 35 1 0 -2.195428 8.928844 4.119150 36 1 0 -2.751090 7.052161 8.938955 37 1 0 -1.057128 6.791691 10.479502 38 1 0 0.584318 5.765111 12.003824 39 1 0 3.171241 4.936904 8.667226 40 1 0 1.505671 5.947059 7.133787 41 1 0 1.965946 8.735303 2.374553 42 1 0 0.401516 11.001138 -0.911380 43 1 0 -1.627582 11.577900 0.483165 44 1 0 -0.935373 11.038199 4.904208 45 1 0 -0.170935 10.053442 6.171985 46 1 0 -0.416197 6.479054 3.655971 47 1 0 -2.191970 6.465895 3.611652 48 1 0 -1.283460 7.386411 2.399208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828937 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660084 4.226031 4.800651 0.000000 5 N 5.455330 3.836747 5.507656 2.828440 0.000000 6 N 5.988570 5.139839 6.075738 3.061482 1.348130 7 N 7.641780 5.251819 5.409869 4.442722 2.188846 8 N 2.555487 5.214211 7.457863 2.798748 4.385220 9 N 9.343754 12.639373 13.276728 9.055628 10.181600 10 C 7.261154 5.785348 5.975649 4.018121 2.082180 11 C 6.583482 3.947933 5.079781 3.768512 1.345083 12 C 4.072230 2.987616 5.803450 2.416283 1.449926 13 C 4.022078 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882708 2.440696 3.840188 15 C 3.723429 3.830977 5.624220 2.928522 5.027618 16 C 1.734033 4.174013 7.184708 2.957538 4.272595 17 C 1.716917 6.253443 9.556127 5.014119 5.939958 18 C 2.539502 6.282672 8.831307 4.117090 5.356468 19 C 8.188612 11.525896 12.373244 8.026633 9.186755 20 C 3.984471 7.575611 9.554486 4.799633 6.069648 21 C 4.696574 8.646013 10.900371 6.117817 7.060196 22 C 6.071608 9.877927 11.714457 7.006394 7.971056 23 C 6.755281 10.156917 11.315938 6.806658 8.012609 24 C 6.293542 9.271071 10.028368 5.655561 7.157104 25 C 4.977578 7.949321 9.074476 4.518081 6.133346 26 C 5.240960 2.369173 3.620518 2.355908 2.961311 27 C 6.417425 3.620924 2.346378 2.650796 3.586507 28 C 7.575818 4.072120 1.344007 4.036458 4.583981 29 C 7.802171 3.615401 2.349706 4.947211 5.053262 30 C 6.869405 2.344325 3.607781 4.795260 4.628406 31 C 5.549511 1.353413 4.062899 3.679245 3.617667 32 H 8.066881 6.859453 6.597266 4.739737 3.123490 33 H 6.730691 3.327926 4.891040 4.257216 2.134192 34 H 4.164127 4.768044 5.749231 0.974567 3.211328 35 H 2.834639 2.249576 6.202398 3.358529 4.122316 36 H 2.452738 7.156620 10.634053 6.077806 6.865237 37 H 4.417634 8.637833 11.406646 6.613477 7.306644 38 H 6.770948 10.732662 12.756594 8.026892 8.819879 39 H 7.120632 9.728827 9.891903 5.845374 7.487128 40 H 4.918627 7.345940 8.076884 3.669639 5.634519 41 H 6.582321 4.511638 2.585811 2.263553 3.718124 42 H 8.834631 4.505935 2.589361 5.990215 6.015622 43 H 7.292472 2.556686 4.508712 5.761353 5.358230 44 H 4.094033 2.295703 6.139557 3.359636 2.079054 45 H 3.531378 3.836877 6.740415 2.705418 2.048342 46 H 4.207483 4.672273 5.544083 2.582968 5.136754 47 H 3.481223 4.401041 6.593441 3.918878 5.940889 48 H 4.619413 3.527800 4.881484 3.307974 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482063 6.443334 0.000000 9 N 9.226600 11.342701 7.628482 0.000000 10 C 1.319579 1.359508 5.770110 10.036176 0.000000 11 C 2.201611 1.320761 5.661931 11.376827 2.088952 12 C 2.435770 3.602660 3.348453 10.005681 3.475211 13 C 3.281138 4.363902 2.969615 10.015956 4.256210 14 C 4.615671 5.856867 2.477354 10.048672 5.712437 15 C 5.708991 6.853444 3.164235 10.350432 6.722954 16 C 4.748994 6.427859 1.301753 8.885607 6.008113 17 C 6.099289 8.074714 2.308079 7.753205 7.416349 18 C 5.304587 7.403399 1.381216 6.859984 6.612585 19 C 8.300340 10.467776 6.487942 1.157946 9.191660 20 C 5.693777 7.918916 2.466475 5.385840 6.928461 21 C 6.611522 8.855754 3.731814 4.830907 7.810661 22 C 7.333146 9.587376 4.877087 3.508291 8.431402 23 C 7.243579 9.466361 5.082412 2.596087 8.249639 24 C 6.415850 8.595076 4.250708 3.508462 7.417006 25 C 5.585005 7.778835 2.869287 4.832009 6.711766 26 C 3.966896 4.255795 4.433911 11.371271 4.564702 27 C 4.309450 4.309958 5.216098 11.583684 4.638591 28 C 5.373048 4.838843 6.564554 12.912242 5.451633 29 C 6.065416 5.296604 7.223299 13.976325 6.130131 30 C 5.827484 5.248709 6.683730 13.808643 6.073702 31 C 4.845511 4.746001 5.348105 12.568461 5.338830 32 H 2.099663 2.152073 6.403155 9.774061 1.080750 33 H 3.229925 2.150881 6.134314 12.304573 3.150092 34 H 3.217491 4.979437 1.976962 8.180748 4.341014 35 H 5.108578 6.100742 3.321218 10.943529 6.142664 36 H 6.975659 8.973525 3.350934 7.706434 8.281721 37 H 6.981962 9.175271 4.069056 5.637125 8.205590 38 H 8.167469 10.404921 5.836394 3.487778 9.238025 39 H 6.667187 8.741569 4.893225 3.488136 7.547722 40 H 5.161590 7.248552 2.520735 5.647754 6.258872 41 H 4.109485 4.393242 4.984461 10.807249 4.448875 42 H 7.001846 6.003203 8.298369 14.986524 6.937811 43 H 6.624287 5.926043 7.431452 14.701298 6.846833 44 H 3.264476 3.970735 4.034943 10.905956 4.128855 45 H 2.522228 4.196797 2.734164 9.136975 3.756747 46 H 5.583954 6.872670 2.968146 9.612562 6.585671 47 H 6.624208 7.853820 3.464343 10.531143 7.700265 48 H 6.029488 6.830855 4.169256 11.308424 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827474 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956876 2.518744 1.506673 2.483360 17 C 7.216360 4.762519 4.810452 3.914174 4.677903 18 C 6.681664 4.355873 4.268416 3.669688 4.344137 19 C 10.416588 8.933506 8.936505 8.922324 9.254545 20 C 7.409486 5.334390 5.286926 4.936466 5.475233 21 C 8.398674 6.367442 6.524053 6.143310 6.765021 22 C 9.285855 7.447329 7.593874 7.342761 7.879343 23 C 9.287179 7.636977 7.628058 7.536794 7.918080 24 C 8.404571 6.804741 6.607460 6.599829 6.859163 25 C 7.419876 5.607583 5.350495 5.236930 5.548540 26 C 3.205175 2.506618 1.523976 2.531177 3.006357 27 C 3.594049 3.568979 2.537009 3.623711 3.675215 28 C 4.222016 4.698986 3.806990 4.768804 4.683469 29 C 4.521136 5.054611 4.348157 5.121302 5.137055 30 C 4.213014 4.367993 3.843130 4.414479 4.679504 31 C 3.557306 3.090508 2.553811 3.112282 3.643271 32 H 3.132580 4.461150 5.181541 6.619167 7.568809 33 H 1.081515 2.856637 3.538439 4.810243 5.840287 34 H 4.351801 2.646195 1.931005 2.508570 3.070564 35 H 4.876040 2.762127 2.165293 1.092967 2.159861 36 H 8.138693 5.719005 5.868388 4.950106 5.679117 37 H 8.633894 6.514772 6.807187 6.304220 7.042342 38 H 10.124732 8.307041 8.553987 8.274181 8.860391 39 H 8.659664 7.269182 6.956565 7.080030 7.201799 40 H 6.866589 5.127114 4.638577 4.612629 4.771427 41 H 3.908485 3.821084 2.739791 3.875015 3.818868 42 H 5.344771 6.099646 5.431096 6.173067 6.106085 43 H 4.865565 5.044485 4.688204 5.085153 5.396690 44 H 2.735431 1.091195 2.189015 2.810155 4.234039 45 H 3.311900 1.091434 2.178565 2.765688 4.189232 46 H 6.002354 4.198432 2.770034 2.164948 1.092005 47 H 6.785667 4.710258 3.502132 2.169575 1.092006 48 H 5.788164 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454940 2.421185 25 C 4.155740 3.758947 2.487256 3.722056 1.400473 26 C 3.861004 6.236258 5.758570 10.318903 6.777136 27 C 4.886596 7.252282 6.584914 10.595249 7.417062 28 C 6.136645 8.537550 7.934976 11.942422 8.798404 29 C 6.574808 8.974372 8.560385 12.966981 9.573349 30 C 5.854583 8.179593 7.946957 12.749738 9.092330 31 C 4.506720 6.814234 6.585724 11.490152 7.752050 32 H 6.804135 8.042592 7.147494 9.022822 7.256851 33 H 5.687866 7.593063 7.199468 11.312865 8.078831 34 H 2.488030 4.243597 3.227801 7.126636 3.828782 35 H 2.120851 4.259242 4.328788 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673666 3.405601 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027543 2.685849 4.597476 2.150748 41 H 4.924711 7.180030 6.336574 9.862507 6.983313 42 H 7.639928 10.041112 9.638479 13.991995 10.646734 43 H 6.488475 8.720475 8.631207 13.624327 9.850670 44 H 3.342563 5.069274 4.941293 9.816919 6.063094 45 H 2.572005 3.923552 3.506227 8.053287 4.429936 46 H 2.756919 4.791083 4.173850 8.553403 5.068247 47 H 2.695011 4.494729 4.395690 9.426638 5.581004 48 H 3.437687 5.711747 5.399023 10.228905 6.520753 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038038 9.086328 9.047948 7.954699 6.739811 27 C 8.738532 9.656446 9.421635 8.214840 7.122587 28 C 10.120448 11.042313 10.789783 9.564613 8.492871 29 C 10.854575 11.875522 11.751696 10.584797 9.432904 30 C 10.305528 11.423895 11.461383 10.390631 9.153051 31 C 8.942638 10.082182 10.175394 9.153636 7.886730 32 H 8.057299 8.513169 8.222602 7.434698 6.917401 33 H 9.090605 10.065530 10.130593 9.236238 8.169381 34 H 5.154209 6.040914 5.872242 4.756063 3.572901 35 H 6.798311 8.069826 8.394563 7.545693 6.169638 36 H 2.924805 4.245394 5.261254 5.280186 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326001 9.129242 8.760773 7.498913 6.507927 42 H 11.933855 12.945193 12.795224 11.608940 10.477291 43 H 11.013730 12.184157 12.307323 11.285672 10.016064 44 H 7.009814 8.170630 8.489922 7.733007 6.498088 45 H 5.365346 6.456623 6.741981 6.029496 4.847029 46 H 6.425033 7.410676 7.279919 6.124888 4.893524 47 H 6.780322 7.933986 8.075669 7.110569 5.798330 48 H 7.825465 8.926272 8.915590 7.805026 6.523237 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532174 5.462011 6.242877 7.012829 7.067973 33 H 3.045920 3.541850 3.909864 3.885648 3.429402 34 H 3.199681 3.616849 5.002721 5.884061 5.638904 35 H 2.743144 4.022334 4.969870 5.021930 4.066190 36 H 7.287317 8.326280 9.605116 10.008578 9.167331 37 H 8.326604 9.165915 10.529930 11.147996 10.475224 38 H 10.060317 10.675453 12.061570 12.863406 12.365172 39 H 8.191139 8.269016 9.570603 10.685190 10.631329 40 H 5.930232 6.197192 7.547921 8.539861 8.353076 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991176 4.918363 4.970054 4.035697 45 H 3.457269 4.471157 5.688349 6.113936 5.417754 46 H 3.347299 3.693912 4.799853 5.516137 5.289570 47 H 4.007519 4.730847 5.656452 5.989891 5.435211 48 H 2.667809 3.178180 3.938533 4.280691 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374551 0.000000 33 H 2.971440 4.165303 0.000000 34 H 4.434303 4.969830 4.927912 0.000000 35 H 2.796883 7.125156 4.719170 3.514308 0.000000 36 H 7.806045 8.863844 8.517244 5.284332 5.202040 37 H 9.093726 8.522241 9.255431 5.683270 6.805677 38 H 11.009827 9.281873 10.905742 7.064990 8.938920 39 H 9.467046 7.469995 9.522415 5.036770 8.088370 40 H 7.143073 6.522908 7.582640 2.782114 5.628252 41 H 3.371854 5.124219 4.131595 3.185920 4.516427 42 H 3.388285 7.770981 4.647663 6.937098 6.028660 43 H 2.134573 7.861061 3.941268 6.556686 4.534351 44 H 2.800190 5.165190 2.693354 3.631608 2.579425 45 H 4.099313 4.605137 3.798212 2.526677 3.094741 46 H 4.288235 7.320807 6.178268 2.622836 3.062951 47 H 4.441883 8.546470 6.759168 3.892471 2.514694 48 H 3.111375 7.776528 5.647438 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304482 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294613 4.960210 4.302440 0.000000 40 H 4.753935 4.298273 4.959765 2.479107 0.000000 41 H 8.256801 8.866048 10.171224 7.448376 5.535021 42 H 11.070792 12.231078 13.937428 11.670304 9.564914 43 H 9.656344 11.097747 13.092235 11.580604 9.260368 44 H 5.955208 7.009391 8.973264 8.261379 6.070373 45 H 4.829183 5.475314 7.278087 6.601161 4.538552 46 H 5.804317 6.860693 8.437855 6.353001 4.008965 47 H 5.388551 6.968599 8.867211 7.527329 5.132950 48 H 6.710734 8.105311 9.917957 8.070471 5.680424 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485548 5.967387 4.507334 0.000000 45 H 4.552388 7.169371 6.066998 1.778024 0.000000 46 H 3.522399 6.479089 6.126368 4.755359 4.377982 47 H 4.895804 6.910313 6.019848 4.914845 4.848751 48 H 3.518345 5.183183 4.621496 4.442043 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722456 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870995271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000005 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000015 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2771 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000126 -0.000002850 -0.000001183 2 9 -0.000000956 -0.000001336 -0.000000300 3 9 0.000001058 0.000002800 0.000000824 4 8 0.000000421 0.000000800 0.000000264 5 7 -0.000001869 0.000000839 0.000000798 6 7 -0.000002061 0.000001335 0.000001075 7 7 -0.000002832 0.000002182 0.000001555 8 7 0.000000635 -0.000000811 -0.000000461 9 7 0.000001324 0.000001247 0.000000188 10 6 -0.000002648 0.000002173 0.000001661 11 6 -0.000002595 0.000001109 0.000001218 12 6 -0.000001422 -0.000000282 0.000000320 13 6 -0.000000110 0.000000016 0.000000002 14 6 0.000000558 -0.000001084 -0.000000658 15 6 0.000001825 -0.000000844 -0.000000800 16 6 0.000000316 -0.000001534 -0.000000740 17 6 0.000000086 -0.000002647 -0.000001129 18 6 0.000000474 -0.000001463 -0.000000762 19 6 0.000000969 0.000000909 -0.000000148 20 6 0.000000620 -0.000000896 -0.000000550 21 6 0.000000246 -0.000001351 -0.000000577 22 6 0.000000521 -0.000000928 -0.000000480 23 6 0.000000996 0.000000208 -0.000000117 24 6 0.000001372 0.000000760 0.000000069 25 6 0.000001218 0.000000115 -0.000000255 26 6 0.000000042 0.000000459 0.000000126 27 6 0.000000400 0.000001425 0.000000508 28 6 0.000000470 0.000001762 0.000000674 29 6 0.000000061 0.000001167 0.000000385 30 6 -0.000000489 0.000000068 0.000000210 31 6 -0.000000432 -0.000000333 0.000000063 32 1 -0.000002751 0.000002913 0.000001946 33 1 -0.000002511 0.000000784 0.000001021 34 1 0.000000462 0.000000551 0.000000073 35 1 0.000000088 -0.000001770 -0.000000779 36 1 0.000000032 -0.000003271 -0.000001343 37 1 -0.000000258 -0.000002218 -0.000000831 38 1 0.000000060 -0.000001245 -0.000000557 39 1 0.000001813 0.000001596 0.000000145 40 1 0.000001518 0.000000589 -0.000000185 41 1 0.000000826 0.000001990 0.000000565 42 1 0.000000099 0.000001448 0.000000547 43 1 -0.000000829 -0.000000474 0.000000017 44 1 -0.000001851 -0.000000969 0.000000159 45 1 -0.000001403 -0.000000461 0.000000170 46 1 0.000002223 -0.000000210 -0.000000701 47 1 0.000002244 -0.000001629 -0.000001278 48 1 0.000001917 -0.000000637 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001228 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 0.000000052 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.23D-11 DEPred=-4.00D-11 R= 3.07D-01 Trust test= 3.07D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-3.82573099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 -0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12317 A78 2.07887 -0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12093 -0.00000 0.00000 -0.00001 -0.00001 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23919 0.00000 0.00000 -0.00000 -0.00000 1.23919 D6 -0.88045 -0.00000 0.00000 -0.00000 -0.00000 -0.88045 D7 -2.97872 0.00000 0.00000 -0.00000 -0.00000 -2.97873 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 -0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 0.00000 0.00000 -0.00000 -0.00000 -0.00736 D11 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-0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.079188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962964 7.948314 6.665646 2 9 0 -2.010527 10.803489 2.889467 3 9 0 2.351587 9.527654 -0.056469 4 8 0 1.107007 8.410731 4.443504 5 7 0 1.133757 11.171694 5.057067 6 7 0 2.183349 10.902701 5.859223 7 7 0 2.699747 12.558019 4.411450 8 7 0 -0.483232 7.355958 6.490840 9 7 0 3.712838 4.223763 12.038460 10 6 0 3.095146 11.758154 5.437187 11 6 0 1.460167 12.154684 4.198910 12 6 0 -0.086816 10.393297 5.138229 13 6 0 -0.044894 9.172975 4.183261 14 6 0 -1.330328 8.308387 4.366554 15 6 0 -1.303933 7.079805 3.447391 16 6 0 -1.463452 7.861272 5.799184 17 6 0 -2.194616 7.256417 8.036312 18 6 0 -0.876041 7.013180 7.769886 19 6 0 2.938077 4.697200 11.319820 20 6 0 0.107404 6.424091 8.696802 21 6 0 -0.143047 6.371287 10.074292 22 6 0 0.779560 5.802825 10.938211 23 6 0 1.975699 5.284884 10.427237 24 6 0 2.242329 5.339652 9.054888 25 6 0 1.310070 5.907206 8.199055 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175939 9.352368 1.966553 28 6 0 1.266822 9.841264 0.672426 29 6 0 0.287971 10.639858 0.103564 30 6 0 -0.828559 10.957001 0.870744 31 6 0 -0.919290 10.467351 2.162872 32 1 0 4.076010 11.811325 5.887853 33 1 0 0.771398 12.538906 3.458880 34 1 0 0.972245 7.973964 5.304234 35 1 0 -2.195426 8.928851 4.119155 36 1 0 -2.751097 7.052138 8.938949 37 1 0 -1.057139 6.791670 10.479503 38 1 0 0.584306 5.765089 12.003824 39 1 0 3.171248 4.936919 8.667232 40 1 0 1.505678 5.947074 7.133792 41 1 0 1.965945 8.735299 2.374554 42 1 0 0.401515 11.001132 -0.911380 43 1 0 -1.627580 11.577900 0.483167 44 1 0 -0.935369 11.038201 4.904215 45 1 0 -0.170920 10.053448 6.171988 46 1 0 -0.416200 6.479057 3.655976 47 1 0 -2.191974 6.465901 3.611658 48 1 0 -1.283462 7.386416 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828943 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660087 4.226031 4.800652 0.000000 5 N 5.455348 3.836742 5.507652 2.828443 0.000000 6 N 5.988594 5.139834 6.075728 3.061485 1.348130 7 N 7.641798 5.251809 5.409864 4.442730 2.188846 8 N 2.555487 5.214210 7.457863 2.798748 4.385225 9 N 9.343754 12.639374 13.276730 9.055628 10.181613 10 C 7.261177 5.785340 5.975640 4.018127 2.082180 11 C 6.583497 3.947922 5.079780 3.768519 1.345083 12 C 4.072244 2.987616 5.803450 2.416283 1.449926 13 C 4.022084 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882707 2.440696 3.840189 15 C 3.723421 3.830976 5.624218 2.928521 5.027618 16 C 1.734033 4.174013 7.184708 2.957538 4.272601 17 C 1.716917 6.253449 9.556128 5.014123 5.939980 18 C 2.539502 6.282674 8.831308 4.117092 5.356483 19 C 8.188611 11.525897 12.373246 8.026634 9.186768 20 C 3.984472 7.575612 9.554487 4.799634 6.069663 21 C 4.696575 8.646017 10.900375 6.117822 7.060218 22 C 6.071608 9.877930 11.714462 7.006398 7.971076 23 C 6.755281 10.156918 11.315940 6.806659 8.012623 24 C 6.293542 9.271069 10.028366 5.655559 7.157109 25 C 4.977578 7.949319 9.074474 4.518078 6.133351 26 C 5.240964 2.369173 3.620518 2.355908 2.961306 27 C 6.417427 3.620924 2.346378 2.650796 3.586503 28 C 7.575819 4.072120 1.344007 4.036458 4.583975 29 C 7.802173 3.615401 2.349706 4.947212 5.053256 30 C 6.869408 2.344324 3.607781 4.795260 4.628399 31 C 5.549516 1.353413 4.062899 3.679246 3.617660 32 H 8.066906 6.859445 6.597254 4.739743 3.123489 33 H 6.730701 3.327913 4.891045 4.257223 2.134192 34 H 4.164129 4.768043 5.749232 0.974567 3.211332 35 H 2.834640 2.249575 6.202397 3.358529 4.122316 36 H 2.452738 7.156627 10.634055 6.077810 6.865263 37 H 4.417634 8.637840 11.406652 6.613483 7.306671 38 H 6.770949 10.732667 12.756601 8.026898 8.819904 39 H 7.120632 9.728823 9.891898 5.845369 7.487127 40 H 4.918627 7.345935 8.076878 3.669631 5.634515 41 H 6.582322 4.511638 2.585811 2.263553 3.718122 42 H 8.834633 4.505934 2.589362 5.990215 6.015616 43 H 7.292476 2.556686 4.508712 5.761354 5.358223 44 H 4.094042 2.295705 6.139562 3.359636 2.079054 45 H 3.531401 3.836881 6.740414 2.705415 2.048341 46 H 4.207474 4.672272 5.544081 2.582968 5.136756 47 H 3.481210 4.401039 6.593438 3.918878 5.940890 48 H 4.619406 3.527798 4.881481 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482073 6.443342 0.000000 9 N 9.226620 11.342727 7.628481 0.000000 10 C 1.319579 1.359508 5.770121 10.036204 0.000000 11 C 2.201611 1.320761 5.661936 11.376844 2.088952 12 C 2.435770 3.602661 3.348452 10.005684 3.475211 13 C 3.281138 4.363903 2.969614 10.015957 4.256211 14 C 4.615675 5.856867 2.477354 10.048672 5.712440 15 C 5.708993 6.853444 3.164237 10.350431 6.722956 16 C 4.749005 6.427866 1.301753 8.885607 6.008123 17 C 6.099318 8.074739 2.308079 7.753205 7.416379 18 C 5.304609 7.403418 1.381215 6.859983 6.612608 19 C 8.300360 10.467801 6.487942 1.157947 9.191687 20 C 5.693799 7.918937 2.466475 5.385839 6.928486 21 C 6.611553 8.855784 3.731814 4.830907 7.810696 22 C 7.333177 9.587407 4.877087 3.508290 8.431438 23 C 7.243600 9.466385 5.082412 2.596086 8.249666 24 C 6.415861 8.595090 4.250708 3.508462 7.417023 25 C 5.585015 7.778847 2.869287 4.832008 6.711780 26 C 3.966889 4.255790 4.433910 11.371272 4.564695 27 C 4.309442 4.309955 5.216098 11.583685 4.638584 28 C 5.373038 4.838836 6.564554 12.912243 5.451622 29 C 6.065406 5.296592 7.223298 13.976327 6.130118 30 C 5.827474 5.248695 6.683729 13.808644 6.073690 31 C 4.845504 4.745991 5.348104 12.568462 5.338821 32 H 2.099663 2.152073 6.403169 9.774096 1.080750 33 H 3.229925 2.150880 6.134315 12.304587 3.150092 34 H 3.217497 4.979447 1.976962 8.180749 4.341023 35 H 5.108580 6.100740 3.321218 10.943529 6.142664 36 H 6.975694 8.973555 3.350934 7.706434 8.281756 37 H 6.982000 9.175306 4.069056 5.637124 8.205631 38 H 8.167504 10.404958 5.836395 3.487778 9.238067 39 H 6.667190 8.741577 4.893225 3.488135 7.547730 40 H 5.161589 7.248555 2.520735 5.647754 6.258876 41 H 4.109478 4.393244 4.984462 10.807250 4.448872 42 H 7.001835 6.003190 8.298369 14.986525 6.937797 43 H 6.624277 5.926027 7.431451 14.701299 6.846820 44 H 3.264476 3.970735 4.034937 10.905954 4.128855 45 H 2.522228 4.196796 2.734165 9.136974 3.756746 46 H 5.583957 6.872674 2.968148 9.612562 6.585676 47 H 6.624212 7.853821 3.464345 10.531143 7.700268 48 H 6.029486 6.830852 4.169257 11.308424 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956880 2.518745 1.506673 2.483358 17 C 7.216379 4.762533 4.810457 3.914174 4.677896 18 C 6.681677 4.355880 4.268419 3.669688 4.344134 19 C 10.416604 8.933508 8.936506 8.922324 9.254544 20 C 7.409501 5.334395 5.286928 4.936466 5.475231 21 C 8.398696 6.367452 6.524058 6.143311 6.765019 22 C 9.285878 7.447338 7.593878 7.342762 7.879341 23 C 9.287195 7.636980 7.628059 7.536795 7.918080 24 C 8.404580 6.804738 6.607458 6.599829 6.859164 25 C 7.419883 5.607580 5.350492 5.236930 5.548541 26 C 3.205171 2.506617 1.523976 2.531176 3.006356 27 C 3.594048 3.568979 2.537009 3.623711 3.675213 28 C 4.222012 4.698986 3.806990 4.768803 4.683467 29 C 4.521128 5.054612 4.348157 5.121301 5.137053 30 C 4.213004 4.367994 3.843130 4.414478 4.679502 31 C 3.557297 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181542 6.619170 7.568813 33 H 1.081515 2.856638 3.538439 4.810240 5.840283 34 H 4.351808 2.646193 1.931004 2.508570 3.070565 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138716 5.719022 5.868394 4.950106 5.679108 37 H 8.633921 6.514787 6.807195 6.304221 7.042338 38 H 10.124759 8.307053 8.553993 8.274182 8.860388 39 H 8.659667 7.269175 6.956560 7.080029 7.201801 40 H 6.866588 5.127105 4.638571 4.612628 4.771430 41 H 3.908488 3.821084 2.739792 3.875014 3.818867 42 H 5.344763 6.099647 5.431097 6.173066 6.106082 43 H 4.865553 5.044486 4.688204 5.085152 5.396687 44 H 2.735432 1.091195 2.189015 2.810152 4.234037 45 H 3.311899 1.091434 2.178566 2.765693 4.189236 46 H 6.002356 4.198433 2.770035 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861005 6.236262 5.758573 10.318904 6.777137 27 C 4.886596 7.252285 6.584915 10.595250 7.417064 28 C 6.136645 8.537552 7.934977 11.942424 8.798405 29 C 6.574808 8.974374 8.560386 12.966982 9.573350 30 C 5.854583 8.179596 7.946958 12.749739 9.092331 31 C 4.506720 6.814239 6.585725 11.490153 7.752051 32 H 6.804147 8.042625 7.147521 9.022856 7.256881 33 H 5.687867 7.593076 7.199477 11.312879 8.078841 34 H 2.488030 4.243599 3.227803 7.126637 3.828783 35 H 2.120851 4.259243 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818145 2.734781 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405601 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027543 2.685849 4.597475 2.150748 41 H 4.924711 7.180033 6.336576 9.862508 6.983314 42 H 7.639927 10.041114 9.638480 13.991996 10.646735 43 H 6.488474 8.720479 8.631209 13.624328 9.850672 44 H 3.342561 5.069282 4.941294 9.816917 6.063094 45 H 2.572014 3.923574 3.506238 8.053287 4.429942 46 H 2.756918 4.791075 4.173847 8.553402 5.068245 47 H 2.695009 4.494718 4.395686 9.426637 5.581002 48 H 3.437686 5.711741 5.399021 10.228905 6.520752 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038042 9.086332 9.047949 7.954697 6.739809 27 C 8.738536 9.656450 9.421636 8.214839 7.122585 28 C 10.120453 11.042317 10.789784 9.564611 8.492869 29 C 10.854579 11.875526 11.751697 10.584795 9.432902 30 C 10.305532 11.423899 11.461385 10.390629 9.153048 31 C 8.942643 10.082186 10.175395 9.153634 7.886727 32 H 8.057340 8.513211 8.222636 7.434719 6.917420 33 H 9.090622 10.065547 10.130606 9.236244 8.169386 34 H 5.154213 6.040917 5.872243 4.756062 3.572898 35 H 6.798313 8.069827 8.394563 7.545693 6.169637 36 H 2.924806 4.245394 5.261254 5.280186 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129246 8.760774 7.498911 6.507925 42 H 11.933860 12.945197 12.795225 11.608938 10.477289 43 H 11.013735 12.184161 12.307324 11.285670 10.016061 44 H 7.009819 8.170634 8.489921 7.733002 6.498082 45 H 5.365358 6.456632 6.741982 6.029491 4.847025 46 H 6.425030 7.410674 7.279919 6.124890 4.893525 47 H 6.780317 7.933982 8.075669 7.110572 5.798333 48 H 7.825463 8.926271 8.915590 7.805027 6.523238 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532168 5.462003 6.242865 7.012815 7.067959 33 H 3.045918 3.541852 3.909865 3.885644 3.429393 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287322 8.326283 9.605119 10.008581 9.167336 37 H 8.326611 9.165922 10.529937 11.148003 10.475231 38 H 10.060323 10.675459 12.061576 12.863412 12.365178 39 H 8.191134 8.269011 9.570599 10.685186 10.631324 40 H 5.930226 6.197186 7.547915 8.539855 8.353071 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471155 5.688348 6.113937 5.417756 46 H 3.347298 3.693911 4.799851 5.516135 5.289569 47 H 4.007518 4.730846 5.656449 5.989888 5.435208 48 H 2.667808 3.178178 3.938530 4.280688 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969840 4.927916 0.000000 35 H 2.796882 7.125157 4.719163 3.514308 0.000000 36 H 7.806050 8.863884 8.517262 5.284335 5.202042 37 H 9.093733 8.522288 9.255452 5.683276 6.805679 38 H 11.009833 9.281922 10.905763 7.064994 8.938922 39 H 9.467042 7.470007 9.522416 5.036766 8.088369 40 H 7.143068 6.522914 7.582637 2.782107 5.628251 41 H 3.371854 5.124215 4.131601 3.185921 4.516426 42 H 3.388285 7.770965 4.647659 6.937098 6.028659 43 H 2.134573 7.861047 3.941255 6.556686 4.534349 44 H 2.800194 5.165190 2.693355 3.631605 2.579423 45 H 4.099315 4.605136 3.798212 2.526673 3.094749 46 H 4.288234 7.320813 6.178268 2.622838 3.062951 47 H 4.441881 8.546475 6.759164 3.892473 2.514694 48 H 3.111373 7.776527 5.647433 3.724590 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304483 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298273 4.959764 2.479107 0.000000 41 H 8.256804 8.866054 10.171230 7.448372 5.535015 42 H 11.070795 12.231085 13.937434 11.670300 9.564908 43 H 9.656349 11.097753 13.092241 11.580600 9.260363 44 H 5.955220 7.009400 8.973270 8.261371 6.070362 45 H 4.829208 5.475332 7.278098 6.601151 4.538541 46 H 5.804306 6.860688 8.437851 6.353004 4.008968 47 H 5.388537 6.968591 8.867205 7.527334 5.132956 48 H 6.710726 8.105308 9.917954 8.070473 5.680426 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522398 6.479086 6.126366 4.755358 4.377984 47 H 4.895803 6.910309 6.019845 4.914843 4.848757 48 H 3.518344 5.183179 4.621493 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865983398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000003 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3121 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000052 -0.000002865 -0.000001193 2 9 -0.000001019 -0.000001295 -0.000000230 3 9 0.000000934 0.000002838 0.000000933 4 8 0.000000456 0.000000893 0.000000232 5 7 -0.000002154 0.000000584 0.000000822 6 7 -0.000002047 0.000001541 0.000001191 7 7 -0.000002840 0.000002015 0.000001672 8 7 0.000000561 -0.000000952 -0.000000576 9 7 0.000001263 0.000001291 0.000000132 10 6 -0.000002495 0.000002238 0.000001558 11 6 -0.000002486 0.000001239 0.000001229 12 6 -0.000001241 -0.000000272 0.000000184 13 6 -0.000000168 -0.000000076 0.000000121 14 6 0.000000564 -0.000000990 -0.000000554 15 6 0.000001821 -0.000000912 -0.000000867 16 6 0.000000433 -0.000001534 -0.000000677 17 6 0.000000213 -0.000002574 -0.000001079 18 6 0.000000471 -0.000001440 -0.000000776 19 6 0.000001271 0.000000725 0.000000131 20 6 0.000000593 -0.000000898 -0.000000491 21 6 0.000000235 -0.000001347 -0.000000641 22 6 0.000000274 -0.000000783 -0.000000444 23 6 0.000000973 0.000000236 -0.000000173 24 6 0.000001344 0.000000755 -0.000000216 25 6 0.000001208 0.000000120 -0.000000267 26 6 -0.000000034 0.000000279 0.000000181 27 6 0.000000544 0.000001417 0.000000417 28 6 0.000000535 0.000001827 0.000000503 29 6 0.000000074 0.000001097 0.000000491 30 6 -0.000000410 0.000000073 0.000000102 31 6 -0.000000543 -0.000000228 -0.000000037 32 1 -0.000002780 0.000002890 0.000001940 33 1 -0.000002590 0.000000821 0.000000988 34 1 0.000000494 0.000000494 0.000000081 35 1 0.000000098 -0.000001742 -0.000000757 36 1 0.000000048 -0.000003204 -0.000001311 37 1 -0.000000253 -0.000002188 -0.000000827 38 1 0.000000073 -0.000001214 -0.000000489 39 1 0.000001837 0.000001551 0.000000143 40 1 0.000001515 0.000000567 -0.000000173 41 1 0.000000848 0.000001976 0.000000599 42 1 0.000000104 0.000001441 0.000000583 43 1 -0.000000820 -0.000000493 0.000000042 44 1 -0.000001873 -0.000000874 0.000000104 45 1 -0.000001484 -0.000000601 0.000000171 46 1 0.000002230 -0.000000198 -0.000000685 47 1 0.000002261 -0.000001606 -0.000001267 48 1 0.000001913 -0.000000623 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003204 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000053 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= -6.18D-11 DEPred=-5.08D-12 R= 1.22D+01 Trust test= 1.22D+01 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.13582391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 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 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.489559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962951 7.948356 6.665660 2 9 0 -2.010532 10.803478 2.889457 3 9 0 2.351599 9.527658 -0.056461 4 8 0 1.107012 8.410745 4.443513 5 7 0 1.133738 11.171708 5.057071 6 7 0 2.183327 10.902724 5.859233 7 7 0 2.699727 12.558033 4.411451 8 7 0 -0.483232 7.355947 6.490836 9 7 0 3.712831 4.223726 12.038444 10 6 0 3.095125 11.758175 5.437194 11 6 0 1.460149 12.154695 4.198909 12 6 0 -0.086830 10.393303 5.138226 13 6 0 -0.044894 9.172979 4.183263 14 6 0 -1.330323 8.308382 4.366552 15 6 0 -1.303911 7.079794 3.447397 16 6 0 -1.463448 7.861275 5.799185 17 6 0 -2.194604 7.256455 8.036325 18 6 0 -0.876036 7.013189 7.769889 19 6 0 2.938071 4.697170 11.319808 20 6 0 0.107406 6.424088 8.696801 21 6 0 -0.143031 6.371308 10.074295 22 6 0 0.779573 5.802836 10.938210 23 6 0 1.975696 5.284863 10.427229 24 6 0 2.242311 5.339608 9.054875 25 6 0 1.310054 5.907172 8.199046 26 6 0 0.061695 9.664238 2.744581 27 6 0 1.175946 9.352371 1.966557 28 6 0 1.266830 9.841264 0.672430 29 6 0 0.287977 10.639852 0.103563 30 6 0 -0.828557 10.956990 0.870738 31 6 0 -0.919291 10.467344 2.162867 32 1 0 4.075987 11.811352 5.887864 33 1 0 0.771381 12.538911 3.458875 34 1 0 0.972245 7.973967 5.304237 35 1 0 -2.195424 8.928837 4.119145 36 1 0 -2.751081 7.052195 8.938969 37 1 0 -1.057109 6.791716 10.479510 38 1 0 0.584330 5.765118 12.003826 39 1 0 3.171217 4.936851 8.667214 40 1 0 1.505652 5.947023 7.133780 41 1 0 1.965954 8.735309 2.374564 42 1 0 0.401523 11.001124 -0.911382 43 1 0 -1.627580 11.577885 0.483156 44 1 0 -0.935387 11.038200 4.904206 45 1 0 -0.170938 10.053455 6.171986 46 1 0 -0.416174 6.479056 3.655990 47 1 0 -2.191947 6.465884 3.611663 48 1 0 -1.283437 7.386399 2.399217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828927 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660079 4.226031 4.800652 0.000000 5 N 5.455311 3.836740 5.507657 2.828442 0.000000 6 N 5.988555 5.139832 6.075734 3.061483 1.348130 7 N 7.641761 5.251806 5.409861 4.442721 2.188846 8 N 2.555487 5.214215 7.457861 2.798750 4.385237 9 N 9.343754 12.639382 13.276723 9.055628 10.181638 10 C 7.261138 5.785338 5.975640 4.018120 2.082180 11 C 6.583461 3.947921 5.079781 3.768514 1.345083 12 C 4.072210 2.987614 5.803451 2.416282 1.449926 13 C 4.022070 2.862899 4.883056 1.405567 2.479442 14 C 2.842708 2.978254 5.882706 2.440697 3.840188 15 C 3.723443 3.830982 5.624217 2.928520 5.027618 16 C 1.734032 4.174011 7.184706 2.957538 4.272596 17 C 1.716917 6.253439 9.556124 5.014115 5.939951 18 C 2.539502 6.282673 8.831304 4.117089 5.356478 19 C 8.188612 11.525905 12.373239 8.026634 9.186791 20 C 3.984472 7.575616 9.554483 4.799633 6.069669 21 C 4.696575 8.646015 10.900364 6.117811 7.060206 22 C 6.071608 9.877931 11.714451 7.006389 7.971074 23 C 6.755281 10.156925 11.315934 6.806659 8.012642 24 C 6.293542 9.271080 10.028368 5.655568 7.157148 25 C 4.977577 7.949330 9.074477 4.518090 6.133387 26 C 5.240954 2.369173 3.620518 2.355908 2.961309 27 C 6.417421 3.620924 2.346378 2.650797 3.586508 28 C 7.575814 4.072120 1.344007 4.036459 4.583980 29 C 7.802166 3.615401 2.349706 4.947212 5.053259 30 C 6.869399 2.344325 3.607781 4.795260 4.628400 31 C 5.549504 1.353413 4.062899 3.679246 3.617661 32 H 8.066867 6.859443 6.597254 4.739735 3.123490 33 H 6.730668 3.327913 4.891045 4.257219 2.134192 34 H 4.164120 4.768044 5.749230 0.974567 3.211342 35 H 2.834639 2.249577 6.202394 3.358529 4.122317 36 H 2.452739 7.156614 10.634050 6.077801 6.865226 37 H 4.417635 8.637832 11.406636 6.613466 7.306640 38 H 6.770949 10.732665 12.756585 8.026884 8.819891 39 H 7.120632 9.728839 9.891905 5.845386 7.487183 40 H 4.918625 7.345950 8.076890 3.669657 5.634570 41 H 6.582317 4.511638 2.585811 2.263553 3.718127 42 H 8.834627 4.505935 2.589361 5.990215 6.015618 43 H 7.292465 2.556686 4.508712 5.761354 5.358223 44 H 4.094004 2.295702 6.139563 3.359635 2.079054 45 H 3.531359 3.836878 6.740415 2.705415 2.048341 46 H 4.207496 4.672277 5.544081 2.582965 5.136753 47 H 3.481245 4.401047 6.593437 3.918876 5.940889 48 H 4.619426 3.527808 4.881479 3.307972 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482085 6.443351 0.000000 9 N 9.226649 11.342755 7.628480 0.000000 10 C 1.319579 1.359508 5.770131 10.036234 0.000000 11 C 2.201611 1.320761 5.661946 11.376869 2.088952 12 C 2.435770 3.602660 3.348465 10.005704 3.475211 13 C 3.281138 4.363899 2.969619 10.015961 4.256208 14 C 4.615673 5.856864 2.477352 10.048668 5.712436 15 C 5.708991 6.853439 3.164221 10.350407 6.722950 16 C 4.748999 6.427859 1.301753 8.885606 6.008116 17 C 6.099286 8.074709 2.308079 7.753206 7.416346 18 C 5.304601 7.403411 1.381215 6.859983 6.612600 19 C 8.300387 10.467826 6.487941 1.157946 9.191714 20 C 5.693805 7.918942 2.466475 5.385839 6.928491 21 C 6.611537 8.855769 3.731813 4.830907 7.810678 22 C 7.333170 9.587402 4.877086 3.508291 8.431430 23 C 7.243622 9.466405 5.082412 2.596086 8.249687 24 C 6.415907 8.595132 4.250707 3.508462 7.417069 25 C 5.585058 7.778884 2.869287 4.832008 6.711822 26 C 3.966891 4.255786 4.433912 11.371274 4.564694 27 C 4.309447 4.309951 5.216098 11.583682 4.638584 28 C 5.373043 4.838833 6.564554 12.912240 5.451622 29 C 6.065409 5.296589 7.223299 13.976326 6.130118 30 C 5.827476 5.248693 6.683731 13.808647 6.073689 31 C 4.845505 4.745988 5.348107 12.568466 5.338820 32 H 2.099663 2.152073 6.403177 9.774128 1.080750 33 H 3.229925 2.150880 6.134326 12.304610 3.150092 34 H 3.217508 4.979450 1.976962 8.180750 4.341028 35 H 5.108581 6.100739 3.321220 10.943530 6.142664 36 H 6.975653 8.973516 3.350934 7.706435 8.281714 37 H 6.981961 9.175270 4.069055 5.637125 8.205590 38 H 8.167485 10.404940 5.836394 3.487779 9.238046 39 H 6.667258 8.741639 4.893225 3.488135 7.547801 40 H 5.161656 7.248611 2.520735 5.647753 6.258940 41 H 4.109484 4.393240 4.984460 10.807245 4.448871 42 H 7.001838 6.003187 8.298369 14.986523 6.937797 43 H 6.624278 5.926026 7.431454 14.701303 6.846819 44 H 3.264476 3.970737 4.034950 10.905977 4.128857 45 H 2.522228 4.196798 2.734180 9.136998 3.756748 46 H 5.583952 6.872665 2.968128 9.612530 6.585667 47 H 6.624209 7.853816 3.464326 10.531112 7.700262 48 H 6.029486 6.830848 4.169244 11.308399 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340064 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827471 3.914017 2.551087 1.534592 0.000000 16 C 5.435233 2.956875 2.518743 1.506673 2.483359 17 C 7.216351 4.762510 4.810447 3.914174 4.677906 18 C 6.681672 4.355877 4.268416 3.669687 4.344129 19 C 10.416627 8.933527 8.936511 8.922320 9.254522 20 C 7.409507 5.334402 5.286929 4.936464 5.475218 21 C 8.398685 6.367446 6.524051 6.143308 6.765011 22 C 9.285874 7.447339 7.593874 7.342759 7.879329 23 C 9.287214 7.636997 7.628063 7.536791 7.918059 24 C 8.404617 6.804768 6.607469 6.599826 6.859137 25 C 7.419917 5.607609 5.350504 5.236928 5.548517 26 C 3.205170 2.506618 1.523976 2.531176 3.006357 27 C 3.594048 3.568981 2.537009 3.623710 3.675212 28 C 4.222012 4.698987 3.806990 4.768802 4.683468 29 C 4.521128 5.054612 4.348157 5.121301 5.137056 30 C 4.213003 4.367993 3.843130 4.414478 4.679507 31 C 3.557296 3.090508 2.553811 3.112281 3.643273 32 H 3.132580 4.461150 5.181538 6.619166 7.568805 33 H 1.081515 2.856638 3.538438 4.810240 5.840285 34 H 4.351813 2.646202 1.931005 2.508566 3.070552 35 H 4.876037 2.762129 2.165293 1.092967 2.159861 36 H 8.138681 5.718993 5.868382 4.950106 5.679122 37 H 8.633891 6.514766 6.807181 6.304218 7.042337 38 H 10.124746 8.307046 8.553984 8.274179 8.860379 39 H 8.659721 7.269216 6.956578 7.080026 7.201769 40 H 6.866639 5.127147 4.638592 4.612626 4.771398 41 H 3.908488 3.821086 2.739792 3.875013 3.818863 42 H 5.344763 6.099647 5.431097 6.173066 6.106086 43 H 4.865553 5.044484 4.688204 5.085153 5.396693 44 H 2.735433 1.091195 2.189015 2.810152 4.234038 45 H 3.311900 1.091435 2.178565 2.765690 4.189233 46 H 6.002351 4.198431 2.770033 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239754 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608749 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315410 5.195671 4.263912 1.438140 2.789753 24 C 5.539944 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400474 26 C 3.861003 6.236254 5.758570 10.318906 6.777137 27 C 4.886594 7.252279 6.584912 10.595248 7.417061 28 C 6.136644 8.537547 7.934974 11.942421 8.798403 29 C 6.574807 8.974369 8.560383 12.966982 9.573349 30 C 5.854582 8.179589 7.946956 12.749742 9.092332 31 C 4.506718 6.814231 6.585724 11.490157 7.752052 32 H 6.804139 8.042591 7.147511 9.022885 7.256884 33 H 5.687863 7.593053 7.199474 11.312900 8.078848 34 H 2.488026 4.243591 3.227798 7.126638 3.828781 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601590 2.936683 37 H 4.818144 2.734782 2.724680 4.588539 2.160855 38 H 6.861840 5.068297 4.649363 2.673666 3.405600 39 H 6.185303 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027542 2.685849 4.597476 2.150748 41 H 4.924709 7.180027 6.336571 9.862503 6.983310 42 H 7.639926 10.041109 9.638477 13.991995 10.646734 43 H 6.488473 8.720472 8.631207 13.624332 9.850673 44 H 3.342557 5.069259 4.941293 9.816938 6.063103 45 H 2.572006 3.923544 3.506234 8.053310 4.429951 46 H 2.756918 4.791085 4.173839 8.553373 5.068228 47 H 2.695010 4.494735 4.395681 9.426608 5.580986 48 H 3.437687 5.711750 5.399016 10.228882 6.520740 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038035 9.086327 9.047951 7.954705 6.739818 27 C 8.738526 9.656442 9.421634 8.214844 7.122591 28 C 10.120443 11.042308 10.789782 9.564616 8.492874 29 C 10.854572 11.875520 11.751697 10.584800 9.432908 30 C 10.305527 11.423896 11.461387 10.390637 9.153056 31 C 8.942638 10.082183 10.175399 9.153643 7.886737 32 H 8.057319 8.513201 8.222658 7.434769 6.917462 33 H 9.090613 10.065546 10.130624 9.236277 8.169416 34 H 5.154203 6.040910 5.872244 4.756071 3.572910 35 H 6.798315 8.069829 8.394565 7.545694 6.169638 36 H 2.924807 4.245395 5.261254 5.280185 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325994 9.129235 8.760770 7.498915 6.507930 42 H 11.933852 12.945190 12.795224 11.608943 10.477294 43 H 11.013731 12.184159 12.307327 11.285678 10.016069 44 H 7.009816 8.170638 8.489939 7.733031 6.498109 45 H 5.365352 6.456634 6.742003 6.029526 4.847059 46 H 6.425017 7.410655 7.279891 6.124855 4.893493 47 H 6.780310 7.933969 8.075642 7.110535 5.798298 48 H 7.825455 8.926258 8.915569 7.805001 6.523215 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532166 5.462002 6.242864 7.012814 7.067958 33 H 3.045918 3.541853 3.909865 3.885644 3.429392 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743142 4.022332 4.969867 5.021927 4.066188 36 H 7.287313 8.326276 9.605112 10.008574 9.167327 37 H 8.326598 9.165907 10.529922 11.147990 10.475221 38 H 10.060314 10.675447 12.061564 12.863402 12.365171 39 H 8.191148 8.269023 9.570608 10.685196 10.631337 40 H 5.930243 6.197201 7.547927 8.539867 8.353084 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918368 4.970058 4.035700 45 H 3.457270 4.471157 5.688349 6.113936 5.417755 46 H 3.347299 3.693910 4.799852 5.516139 5.289573 47 H 4.007519 4.730844 5.656450 5.989891 5.435213 48 H 2.667810 3.178177 3.938530 4.280692 3.910536 31 32 33 34 35 31 C 0.000000 32 H 6.374539 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969844 4.927922 0.000000 35 H 2.796881 7.125156 4.719166 3.514306 0.000000 36 H 7.806040 8.863840 8.517230 5.284326 5.202042 37 H 9.093722 8.522243 9.255427 5.683260 6.805681 38 H 11.009827 9.281897 10.905753 7.064984 8.938924 39 H 9.467056 7.470085 9.522465 5.036782 8.088370 40 H 7.143083 6.522981 7.582683 2.782132 5.628251 41 H 3.371854 5.124213 4.131601 3.185919 4.516424 42 H 3.388285 7.770965 4.647659 6.937097 6.028657 43 H 2.134573 7.861046 3.941255 6.556686 4.534348 44 H 2.800193 5.165192 2.693357 3.631612 2.579424 45 H 4.099314 4.605137 3.798213 2.526682 3.094748 46 H 4.288238 7.320802 6.178267 2.622820 3.062951 47 H 4.441886 8.546468 6.759166 3.892459 2.514695 48 H 3.111380 7.776521 5.647436 3.724577 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304486 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294612 4.960210 4.302440 0.000000 40 H 4.753933 4.298274 4.959765 2.479108 0.000000 41 H 8.256797 8.866037 10.171215 7.448382 5.535030 42 H 11.070789 12.231073 13.937424 11.670310 9.564919 43 H 9.656339 11.097744 13.092236 11.580613 9.260376 44 H 5.955190 7.009383 8.973268 8.261409 6.070400 45 H 4.829171 5.475309 7.278093 6.601197 4.538589 46 H 5.804321 6.860683 8.437836 6.352963 4.008928 47 H 5.388560 6.968597 8.867198 7.527288 5.132910 48 H 6.710740 8.105307 9.917944 8.070441 5.680397 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967392 4.507336 0.000000 45 H 4.552387 7.169371 6.066999 1.778024 0.000000 46 H 3.522395 6.479091 6.126372 4.755357 4.377979 47 H 4.895799 6.910313 6.019852 4.914844 4.848753 48 H 3.518339 5.183184 4.621502 4.442045 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870051372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000018 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1618 1399. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000074 -0.000002933 -0.000001212 2 9 -0.000000951 -0.000001344 -0.000000323 3 9 0.000001073 0.000002798 0.000000816 4 8 0.000000386 0.000000771 0.000000193 5 7 -0.000001675 0.000000928 0.000000808 6 7 -0.000002069 0.000001170 0.000000992 7 7 -0.000002940 0.000002262 0.000001697 8 7 0.000000602 -0.000000805 -0.000000431 9 7 0.000001319 0.000001235 0.000000207 10 6 -0.000002680 0.000002205 0.000001689 11 6 -0.000002506 0.000001078 0.000001048 12 6 -0.000001628 -0.000000286 0.000000445 13 6 -0.000000047 0.000000124 -0.000000130 14 6 0.000000431 -0.000001217 -0.000000619 15 6 0.000001850 -0.000000824 -0.000000826 16 6 0.000000445 -0.000001531 -0.000000837 17 6 0.000000143 -0.000002604 -0.000001125 18 6 0.000000452 -0.000001504 -0.000000658 19 6 0.000001075 0.000000864 -0.000000058 20 6 0.000000688 -0.000000878 -0.000000584 21 6 0.000000185 -0.000001424 -0.000000641 22 6 0.000000511 -0.000000876 -0.000000435 23 6 0.000000944 0.000000232 -0.000000226 24 6 0.000001436 0.000000679 0.000000117 25 6 0.000001093 0.000000296 -0.000000238 26 6 -0.000000035 0.000000459 0.000000161 27 6 0.000000439 0.000001479 0.000000431 28 6 0.000000474 0.000001743 0.000000748 29 6 0.000000022 0.000001151 0.000000409 30 6 -0.000000462 0.000000080 0.000000149 31 6 -0.000000430 -0.000000340 0.000000132 32 1 -0.000002771 0.000002916 0.000001931 33 1 -0.000002536 0.000000717 0.000001018 34 1 0.000000509 0.000000593 0.000000126 35 1 0.000000146 -0.000001729 -0.000000716 36 1 0.000000041 -0.000003236 -0.000001343 37 1 -0.000000251 -0.000002229 -0.000000850 38 1 0.000000074 -0.000001248 -0.000000548 39 1 0.000001794 0.000001588 0.000000147 40 1 0.000001500 0.000000569 -0.000000191 41 1 0.000000842 0.000001975 0.000000562 42 1 0.000000090 0.000001450 0.000000546 43 1 -0.000000808 -0.000000479 0.000000006 44 1 -0.000001771 -0.000000905 0.000000144 45 1 -0.000001410 -0.000000518 0.000000181 46 1 0.000002208 -0.000000224 -0.000000699 47 1 0.000002223 -0.000001621 -0.000001277 48 1 0.000001901 -0.000000611 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003236 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000052 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= 2.41D-11 DEPred=-1.49D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.53111368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.02612 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.201377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962961 7.948322 6.665650 2 9 0 -2.010529 10.803485 2.889463 3 9 0 2.351592 9.527656 -0.056466 4 8 0 1.107008 8.410734 4.443506 5 7 0 1.133754 11.171698 5.057065 6 7 0 2.183346 10.902709 5.859221 7 7 0 2.699740 12.558027 4.411446 8 7 0 -0.483231 7.355957 6.490841 9 7 0 3.712834 4.223750 12.038457 10 6 0 3.095141 11.758164 5.437184 11 6 0 1.460162 12.154687 4.198905 12 6 0 -0.086818 10.393299 5.138228 13 6 0 -0.044894 9.172976 4.183262 14 6 0 -1.330327 8.308387 4.366555 15 6 0 -1.303930 7.079804 3.447393 16 6 0 -1.463451 7.861273 5.799185 17 6 0 -2.194614 7.256424 8.036316 18 6 0 -0.876040 7.013182 7.769888 19 6 0 2.938074 4.697189 11.319818 20 6 0 0.107405 6.424090 8.696803 21 6 0 -0.143044 6.371290 10.074294 22 6 0 0.779563 5.802825 10.938212 23 6 0 1.975698 5.284877 10.427236 24 6 0 2.242325 5.339641 9.054886 25 6 0 1.310067 5.907199 8.199054 26 6 0 0.061694 9.664238 2.744581 27 6 0 1.175942 9.352369 1.966554 28 6 0 1.266825 9.841264 0.672428 29 6 0 0.287974 10.639856 0.103564 30 6 0 -0.828558 10.956997 0.870742 31 6 0 -0.919290 10.467349 2.162870 32 1 0 4.076004 11.811338 5.887851 33 1 0 0.771392 12.538906 3.458875 34 1 0 0.972246 7.973966 5.304236 35 1 0 -2.195426 8.928849 4.119155 36 1 0 -2.751094 7.052148 8.938954 37 1 0 -1.057133 6.791678 10.479505 38 1 0 0.584310 5.765091 12.003826 39 1 0 3.171240 4.936902 8.667228 40 1 0 1.505673 5.947064 7.133791 41 1 0 1.965949 8.735303 2.374558 42 1 0 0.401518 11.001130 -0.911380 43 1 0 -1.627579 11.577895 0.483163 44 1 0 -0.935372 11.038201 4.904213 45 1 0 -0.170921 10.053451 6.171988 46 1 0 -0.416197 6.479057 3.655979 47 1 0 -2.191970 6.465899 3.611660 48 1 0 -1.283458 7.386413 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828941 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660086 4.226031 4.800651 0.000000 5 N 5.455343 3.836742 5.507649 2.828443 0.000000 6 N 5.988590 5.139834 6.075724 3.061485 1.348130 7 N 7.641793 5.251808 5.409861 4.442732 2.188846 8 N 2.555487 5.214212 7.457863 2.798749 4.385229 9 N 9.343754 12.639378 13.276730 9.055630 10.181624 10 C 7.261172 5.785340 5.975636 4.018129 2.082180 11 C 6.583491 3.947921 5.079776 3.768519 1.345083 12 C 4.072239 2.987617 5.803449 2.416283 1.449926 13 C 4.022082 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882708 2.440696 3.840188 15 C 3.723424 3.830975 5.624220 2.928522 5.027618 16 C 1.734033 4.174013 7.184708 2.957538 4.272602 17 C 1.716917 6.253448 9.556128 5.014122 5.939978 18 C 2.539502 6.282675 8.831308 4.117092 5.356485 19 C 8.188611 11.525901 12.373245 8.026635 9.186779 20 C 3.984471 7.575615 9.554487 4.799635 6.069668 21 C 4.696575 8.646019 10.900374 6.117821 7.060221 22 C 6.071608 9.877933 11.714460 7.006398 7.971081 23 C 6.755281 10.156922 11.315939 6.806661 8.012632 24 C 6.293542 9.271073 10.028366 5.655562 7.157122 25 C 4.977577 7.949322 9.074475 4.518082 6.133362 26 C 5.240963 2.369173 3.620518 2.355908 2.961305 27 C 6.417427 3.620924 2.346378 2.650796 3.586501 28 C 7.575819 4.072120 1.344007 4.036458 4.583972 29 C 7.802173 3.615401 2.349706 4.947211 5.053253 30 C 6.869408 2.344324 3.607781 4.795260 4.628397 31 C 5.549515 1.353413 4.062899 3.679246 3.617659 32 H 8.066902 6.859445 6.597250 4.739745 3.123489 33 H 6.730695 3.327912 4.891040 4.257222 2.134192 34 H 4.164128 4.768044 5.749232 0.974567 3.211334 35 H 2.834640 2.249575 6.202399 3.358529 4.122315 36 H 2.452739 7.156626 10.634055 6.077809 6.865260 37 H 4.417635 8.637841 11.406650 6.613481 7.306669 38 H 6.770949 10.732670 12.756598 8.026897 8.819907 39 H 7.120631 9.728828 9.891900 5.845373 7.487143 40 H 4.918626 7.345938 8.076881 3.669637 5.634529 41 H 6.582322 4.511638 2.585811 2.263553 3.718120 42 H 8.834633 4.505934 2.589361 5.990215 6.015613 43 H 7.292475 2.556686 4.508712 5.761354 5.358221 44 H 4.094036 2.295707 6.139562 3.359636 2.079054 45 H 3.531397 3.836883 6.740412 2.705415 2.048342 46 H 4.207477 4.672271 5.544083 2.582969 5.136756 47 H 3.481215 4.401038 6.593441 3.918878 5.940890 48 H 4.619409 3.527797 4.881483 3.307973 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482078 6.443347 0.000000 9 N 9.226634 11.342743 7.628482 0.000000 10 C 1.319579 1.359508 5.770127 10.036221 0.000000 11 C 2.201611 1.320761 5.661939 11.376857 2.088952 12 C 2.435769 3.602661 3.348455 10.005691 3.475211 13 C 3.281138 4.363904 2.969616 10.015960 4.256212 14 C 4.615675 5.856868 2.477354 10.048672 5.712440 15 C 5.708994 6.853445 3.164235 10.350427 6.722957 16 C 4.749006 6.427867 1.301753 8.885607 6.008124 17 C 6.099317 8.074737 2.308079 7.753205 7.416377 18 C 5.304612 7.403421 1.381215 6.859983 6.612612 19 C 8.300374 10.467816 6.487942 1.157947 9.191703 20 C 5.693806 7.918943 2.466475 5.385839 6.928493 21 C 6.611557 8.855788 3.731814 4.830907 7.810700 22 C 7.333183 9.587414 4.877087 3.508290 8.431445 23 C 7.243612 9.466397 5.082412 2.596086 8.249679 24 C 6.415877 8.595106 4.250708 3.508462 7.417041 25 C 5.585029 7.778861 2.869287 4.832008 6.711796 26 C 3.966888 4.255789 4.433911 11.371274 4.564695 27 C 4.309439 4.309953 5.216099 11.583686 4.638582 28 C 5.373034 4.838833 6.564555 12.912244 5.451619 29 C 6.065403 5.296588 7.223299 13.976328 6.130114 30 C 5.827472 5.248692 6.683730 13.808646 6.073687 31 C 4.845503 4.745989 5.348105 12.568465 5.338819 32 H 2.099663 2.152073 6.403175 9.774116 1.080750 33 H 3.229925 2.150880 6.134318 12.304598 3.150092 34 H 3.217499 4.979450 1.976963 8.180751 4.341026 35 H 5.108580 6.100739 3.321219 10.943529 6.142664 36 H 6.975691 8.973551 3.350934 7.706434 8.281753 37 H 6.981998 9.175304 4.069056 5.637124 8.205630 38 H 8.167508 10.404962 5.836394 3.487778 9.238071 39 H 6.667210 8.741598 4.893225 3.488136 7.547753 40 H 5.161607 7.248571 2.520735 5.647754 6.258895 41 H 4.109475 4.393243 4.984462 10.807250 4.448870 42 H 7.001831 6.003185 8.298370 14.986526 6.937793 43 H 6.624275 5.926024 7.431452 14.701302 6.846817 44 H 3.264476 3.970735 4.034939 10.905961 4.128855 45 H 2.522228 4.196796 2.734169 9.136981 3.756746 46 H 5.583958 6.872676 2.968145 9.612556 6.585678 47 H 6.624213 7.853821 3.464343 10.531137 7.700269 48 H 6.029486 6.830851 4.169255 11.308420 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754888 2.547283 1.559952 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956880 2.518745 1.506673 2.483358 17 C 7.216376 4.762531 4.810456 3.914174 4.677897 18 C 6.681679 4.355881 4.268419 3.669688 4.344133 19 C 10.416616 8.933515 8.936509 8.922324 9.254540 20 C 7.409506 5.334398 5.286929 4.936466 5.475229 21 C 8.398699 6.367454 6.524058 6.143311 6.765018 22 C 9.285883 7.447341 7.593879 7.342762 7.879339 23 C 9.287205 7.636986 7.628061 7.536794 7.918076 24 C 8.404593 6.804746 6.607461 6.599829 6.859159 25 C 7.419894 5.607587 5.350496 5.236930 5.548537 26 C 3.205169 2.506617 1.523976 2.531177 3.006356 27 C 3.594045 3.568978 2.537009 3.623712 3.675215 28 C 4.222008 4.698985 3.806990 4.768804 4.683469 29 C 4.521124 5.054611 4.348157 5.121302 5.137054 30 C 4.213000 4.367994 3.843130 4.414478 4.679502 31 C 3.557294 3.090509 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181543 6.619171 7.568814 33 H 1.081515 2.856638 3.538438 4.810239 5.840281 34 H 4.351809 2.646194 1.931005 2.508570 3.070565 35 H 4.876035 2.762128 2.165293 1.092967 2.159861 36 H 8.138713 5.719019 5.868393 4.950106 5.679110 37 H 8.633920 6.514785 6.807194 6.304221 7.042338 38 H 10.124763 8.307054 8.553993 8.274182 8.860387 39 H 8.659683 7.269185 6.956565 7.080029 7.201795 40 H 6.866601 5.127114 4.638576 4.612628 4.771425 41 H 3.908485 3.821082 2.739791 3.875015 3.818869 42 H 5.344758 6.099646 5.431097 6.173067 6.106084 43 H 4.865550 5.044486 4.688204 5.085152 5.396688 44 H 2.735432 1.091195 2.189015 2.810151 4.234037 45 H 3.311899 1.091434 2.178566 2.765693 4.189237 46 H 6.002355 4.198433 2.770035 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861005 6.236261 5.758573 10.318906 6.777138 27 C 4.886596 7.252285 6.584915 10.595251 7.417064 28 C 6.136645 8.537552 7.934977 11.942424 8.798405 29 C 6.574809 8.974375 8.560387 12.966984 9.573351 30 C 5.854584 8.179596 7.946959 12.749741 9.092332 31 C 4.506720 6.814238 6.585726 11.490156 7.752053 32 H 6.804149 8.042624 7.147525 9.022874 7.256889 33 H 5.687866 7.593073 7.199478 11.312889 8.078845 34 H 2.488030 4.243599 3.227803 7.126638 3.828783 35 H 2.120851 4.259243 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734781 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405601 39 H 6.185303 5.879679 4.636446 2.673585 3.405832 40 H 3.776382 4.027542 2.685849 4.597476 2.150748 41 H 4.924711 7.180032 6.336576 9.862508 6.983314 42 H 7.639928 10.041115 9.638481 13.991997 10.646736 43 H 6.488475 8.720479 8.631210 13.624331 9.850673 44 H 3.342560 5.069279 4.941294 9.816924 6.063096 45 H 2.572015 3.923571 3.506239 8.053294 4.429946 46 H 2.756918 4.791076 4.173846 8.553397 5.068243 47 H 2.695009 4.494721 4.395686 9.426631 5.580999 48 H 3.437686 5.711743 5.399021 10.228901 6.520750 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038042 9.086333 9.047951 7.954700 6.739812 27 C 8.738535 9.656450 9.421637 8.214840 7.122587 28 C 10.120452 11.042316 10.789785 9.564613 8.492870 29 C 10.854579 11.875526 11.751698 10.584797 9.432904 30 C 10.305533 11.423900 11.461387 10.390632 9.153051 31 C 8.942644 10.082187 10.175397 9.153637 7.886730 32 H 8.057344 8.513219 8.222652 7.434740 6.917437 33 H 9.090624 10.065552 10.130614 9.236255 8.169394 34 H 5.154212 6.040916 5.872244 4.756064 3.572902 35 H 6.798313 8.069828 8.394563 7.545693 6.169637 36 H 2.924806 4.245395 5.261254 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129245 8.760774 7.498912 6.507927 42 H 11.933859 12.945197 12.795226 11.608940 10.477290 43 H 11.013736 12.184162 12.307326 11.285673 10.016064 44 H 7.009820 8.170636 8.489926 7.733009 6.498088 45 H 5.365359 6.456635 6.741989 6.029499 4.847033 46 H 6.425028 7.410671 7.279914 6.124884 4.893520 47 H 6.780316 7.933980 8.075664 7.110565 5.798326 48 H 7.825462 8.926269 8.915586 7.805023 6.523234 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532167 5.462001 6.242862 7.012811 7.067957 33 H 3.045915 3.541849 3.909860 3.885639 3.429388 34 H 3.199681 3.616850 5.002721 5.884061 5.638904 35 H 2.743144 4.022335 4.969870 5.021931 4.066190 36 H 7.287321 8.326283 9.605118 10.008581 9.167335 37 H 8.326610 9.165920 10.529935 11.148002 10.475231 38 H 10.060323 10.675458 12.061575 12.863412 12.365178 39 H 8.191138 8.269014 9.570601 10.685188 10.631328 40 H 5.930230 6.197189 7.547917 8.539858 8.353074 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471154 5.688347 6.113936 5.417757 46 H 3.347299 3.693912 4.799852 5.516136 5.289569 47 H 4.007518 4.730847 5.656451 5.989889 5.435208 48 H 2.667808 3.178180 3.938532 4.280689 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374540 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434303 4.969844 4.927917 0.000000 35 H 2.796883 7.125157 4.719161 3.514308 0.000000 36 H 7.806050 8.863881 8.517258 5.284334 5.202042 37 H 9.093732 8.522287 9.255451 5.683274 6.805679 38 H 11.009834 9.281927 10.905767 7.064993 8.938922 39 H 9.467045 7.470034 9.522430 5.036770 8.088369 40 H 7.143071 6.522935 7.582648 2.782112 5.628250 41 H 3.371854 5.124213 4.131598 3.185920 4.516427 42 H 3.388285 7.770961 4.647654 6.937098 6.028661 43 H 2.134573 7.861044 3.941251 6.556686 4.534350 44 H 2.800195 5.165189 2.693355 3.631605 2.579422 45 H 4.099316 4.605136 3.798213 2.526674 3.094749 46 H 4.288234 7.320816 6.178267 2.622838 3.062951 47 H 4.441881 8.546477 6.759161 3.892473 2.514694 48 H 3.111373 7.776528 5.647430 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304484 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753934 4.298273 4.959765 2.479107 0.000000 41 H 8.256803 8.866052 10.171228 7.448374 5.535018 42 H 11.070795 12.231084 13.937434 11.670303 9.564911 43 H 9.656349 11.097754 13.092242 11.580604 9.260366 44 H 5.955216 7.009398 8.973272 8.261380 6.070370 45 H 4.829205 5.475330 7.278100 6.601162 4.538551 46 H 5.804309 6.860688 8.437849 6.352996 4.008961 47 H 5.388540 6.968593 8.867204 7.527325 5.132948 48 H 6.710728 8.105308 9.917953 8.070467 5.680421 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485550 5.967393 4.507339 0.000000 45 H 4.552384 7.169371 6.067001 1.778024 0.000000 46 H 3.522400 6.479088 6.126366 4.755357 4.377985 47 H 4.895805 6.910311 6.019845 4.914842 4.848757 48 H 3.518346 5.183181 4.621493 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864813582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000015 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2792 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000138 -0.000002865 -0.000001242 2 9 -0.000001003 -0.000001293 -0.000000198 3 9 0.000000928 0.000002833 0.000000940 4 8 0.000000401 0.000000867 0.000000280 5 7 -0.000002257 0.000000424 0.000000689 6 7 -0.000001983 0.000001655 0.000001443 7 7 -0.000002824 0.000001862 0.000001555 8 7 0.000000527 -0.000000936 -0.000000737 9 7 0.000001293 0.000001268 0.000000141 10 6 -0.000002489 0.000002282 0.000001451 11 6 -0.000002402 0.000001541 0.000001377 12 6 -0.000001345 -0.000000369 0.000000102 13 6 -0.000000117 -0.000000137 0.000000151 14 6 0.000000578 -0.000001041 -0.000000489 15 6 0.000001845 -0.000000917 -0.000000886 16 6 0.000000420 -0.000001403 -0.000000680 17 6 0.000000188 -0.000002550 -0.000001084 18 6 0.000000442 -0.000001477 -0.000000686 19 6 0.000001067 0.000000840 -0.000000035 20 6 0.000000598 -0.000000912 -0.000000503 21 6 0.000000273 -0.000001365 -0.000000556 22 6 0.000000402 -0.000000860 -0.000000485 23 6 0.000000999 0.000000217 -0.000000080 24 6 0.000001322 0.000000766 -0.000000120 25 6 0.000001304 0.000000071 -0.000000254 26 6 -0.000000051 0.000000260 0.000000242 27 6 0.000000533 0.000001415 0.000000441 28 6 0.000000547 0.000001835 0.000000450 29 6 0.000000075 0.000001105 0.000000496 30 6 -0.000000420 0.000000072 0.000000084 31 6 -0.000000525 -0.000000256 -0.000000036 32 1 -0.000002797 0.000002875 0.000001937 33 1 -0.000002586 0.000000803 0.000001032 34 1 0.000000480 0.000000529 0.000000019 35 1 0.000000091 -0.000001735 -0.000000766 36 1 0.000000040 -0.000003215 -0.000001299 37 1 -0.000000268 -0.000002163 -0.000000823 38 1 0.000000068 -0.000001193 -0.000000532 39 1 0.000001813 0.000001550 0.000000135 40 1 0.000001513 0.000000570 -0.000000182 41 1 0.000000841 0.000001984 0.000000591 42 1 0.000000099 0.000001433 0.000000581 43 1 -0.000000825 -0.000000495 0.000000039 44 1 -0.000001855 -0.000000863 0.000000123 45 1 -0.000001461 -0.000000573 0.000000141 46 1 0.000002210 -0.000000187 -0.000000692 47 1 0.000002262 -0.000001617 -0.000001274 48 1 0.000001912 -0.000000633 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003215 RMS 0.000001227 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 0.000000069 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.23D-11 DEPred=-1.20D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-9.56543524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023881D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86842 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 -0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 0.00000 0.00000 0.00001 0.00001 3.12093 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23919 -0.00000 0.00000 0.00002 0.00002 1.23921 D6 -0.88045 0.00000 0.00000 0.00002 0.00002 -0.88042 D7 -2.97873 0.00000 0.00000 0.00002 0.00002 -2.97870 D8 0.00616 -0.00000 0.00000 -0.00001 -0.00001 0.00615 D9 3.08486 -0.00000 0.00000 -0.00001 -0.00001 3.08485 D10 -0.00736 0.00000 0.00000 0.00001 0.00001 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 D12 -3.07936 0.00000 0.00000 0.00001 0.00001 -3.07935 D13 0.07107 -0.00000 0.00000 0.00001 0.00001 0.07108 D14 -1.57113 -0.00000 0.00000 0.00000 0.00000 -1.57113 D15 2.57388 -0.00000 0.00000 0.00000 0.00000 2.57388 D16 0.52131 -0.00000 0.00000 0.00000 0.00000 0.52131 D17 1.49400 -0.00000 0.00000 -0.00001 -0.00001 1.49399 D18 -0.64418 -0.00000 0.00000 -0.00001 -0.00001 -0.64419 D19 -2.69675 0.00000 0.00000 -0.00001 -0.00001 -2.69676 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00498 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D25 3.13729 0.00000 0.00000 -0.00000 -0.00000 3.13729 D26 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12763 -0.00000 0.00000 -0.00001 -0.00001 -3.12764 D28 0.01259 -0.00000 0.00000 -0.00000 -0.00000 0.01259 D29 3.14125 -0.00000 0.00000 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-0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000034 0.000004 NO Predicted change in Energy=-2.766974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962940 7.948382 6.665670 2 9 0 -2.010533 10.803471 2.889450 3 9 0 2.351606 9.527654 -0.056457 4 8 0 1.107017 8.410756 4.443521 5 7 0 1.133728 11.171724 5.057068 6 7 0 2.183318 10.902749 5.859231 7 7 0 2.699710 12.558054 4.411442 8 7 0 -0.483229 7.355946 6.490837 9 7 0 3.712819 4.223686 12.038435 10 6 0 3.095111 11.758203 5.437189 11 6 0 1.460134 12.154709 4.198903 12 6 0 -0.086835 10.393311 5.138224 13 6 0 -0.044892 9.172984 4.183265 14 6 0 -1.330316 8.308382 4.366555 15 6 0 -1.303897 7.079790 3.447405 16 6 0 -1.463443 7.861282 5.799189 17 6 0 -2.194596 7.256478 8.036334 18 6 0 -0.876032 7.013196 7.769893 19 6 0 2.938062 4.697138 11.319801 20 6 0 0.107407 6.424086 8.696803 21 6 0 -0.143024 6.371313 10.074298 22 6 0 0.779577 5.802832 10.938211 23 6 0 1.975690 5.284842 10.427225 24 6 0 2.242300 5.339579 9.054871 25 6 0 1.310047 5.907153 8.199044 26 6 0 0.061698 9.664238 2.744581 27 6 0 1.175951 9.352372 1.966560 28 6 0 1.266835 9.841260 0.672431 29 6 0 0.287980 10.639841 0.103559 30 6 0 -0.828557 10.956979 0.870731 31 6 0 -0.919290 10.467338 2.162863 32 1 0 4.075973 11.811386 5.887858 33 1 0 0.771364 12.538919 3.458867 34 1 0 0.972248 7.973975 5.304242 35 1 0 -2.195420 8.928832 4.119142 36 1 0 -2.751071 7.052227 8.938981 37 1 0 -1.057095 6.791734 10.479516 38 1 0 0.584338 5.765118 12.003827 39 1 0 3.171199 4.936809 8.667206 40 1 0 1.505640 5.946998 7.133777 41 1 0 1.965961 8.735314 2.374570 42 1 0 0.401525 11.001109 -0.911387 43 1 0 -1.627582 11.577869 0.483147 44 1 0 -0.935396 11.038202 4.904202 45 1 0 -0.170941 10.053466 6.171985 46 1 0 -0.416157 6.479057 3.656004 47 1 0 -2.191930 6.465876 3.611671 48 1 0 -1.283421 7.386390 2.399224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828918 0.000000 3 F 8.713524 5.416118 0.000000 4 O 4.660074 4.226031 4.800653 0.000000 5 N 5.455293 3.836737 5.507661 2.828444 0.000000 6 N 5.988540 5.139829 6.075737 3.061485 1.348130 7 N 7.641743 5.251801 5.409863 4.442722 2.188846 8 N 2.555487 5.214219 7.457860 2.798752 4.385249 9 N 9.343753 12.639393 13.276724 9.055633 10.181671 10 C 7.261122 5.785334 5.975642 4.018121 2.082181 11 C 6.583443 3.947915 5.079786 3.768516 1.345083 12 C 4.072192 2.987612 5.803453 2.416282 1.449926 13 C 4.022063 2.862899 4.883056 1.405567 2.479442 14 C 2.842708 2.978255 5.882705 2.440697 3.840188 15 C 3.723454 3.830985 5.624214 2.928519 5.027618 16 C 1.734032 4.174010 7.184705 2.957537 4.272595 17 C 1.716917 6.253435 9.556122 5.014112 5.939942 18 C 2.539502 6.282675 8.831303 4.117088 5.356483 19 C 8.188611 11.525914 12.373240 8.026638 9.186823 20 C 3.984472 7.575620 9.554482 4.799634 6.069684 21 C 4.696575 8.646019 10.900361 6.117809 7.060215 22 C 6.071608 9.877937 11.714448 7.006389 7.971089 23 C 6.755281 10.156933 11.315935 6.806663 8.012670 24 C 6.293541 9.271090 10.028370 5.655576 7.157183 25 C 4.977577 7.949338 9.074480 4.518098 6.133418 26 C 5.240948 2.369173 3.620518 2.355908 2.961309 27 C 6.417417 3.620924 2.346378 2.650797 3.586511 28 C 7.575810 4.072120 1.344007 4.036459 4.583982 29 C 7.802162 3.615401 2.349706 4.947212 5.053260 30 C 6.869393 2.344325 3.607781 4.795260 4.628400 31 C 5.549497 1.353413 4.062898 3.679246 3.617660 32 H 8.066852 6.859438 6.597254 4.739735 3.123490 33 H 6.730650 3.327907 4.891052 4.257222 2.134192 34 H 4.164114 4.768044 5.749230 0.974567 3.211349 35 H 2.834638 2.249577 6.202392 3.358529 4.122317 36 H 2.452739 7.156609 10.634048 6.077797 6.865214 37 H 4.417636 8.637834 11.406631 6.613460 7.306638 38 H 6.770949 10.732671 12.756582 8.026882 8.819903 39 H 7.120631 9.728851 9.891911 5.845398 7.487226 40 H 4.918625 7.345959 8.076895 3.669671 5.634607 41 H 6.582314 4.511638 2.585812 2.263554 3.718131 42 H 8.834623 4.505935 2.589361 5.990216 6.015620 43 H 7.292458 2.556686 4.508712 5.761354 5.358221 44 H 4.093983 2.295701 6.139566 3.359635 2.079055 45 H 3.531340 3.836878 6.740416 2.705413 2.048341 46 H 4.207506 4.672279 5.544080 2.582964 5.136754 47 H 3.481262 4.401050 6.593434 3.918875 5.940890 48 H 4.619435 3.527812 4.881475 3.307971 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482100 6.443363 0.000000 9 N 9.226690 11.342800 7.628480 0.000000 10 C 1.319579 1.359508 5.770144 10.036283 0.000000 11 C 2.201611 1.320761 5.661957 11.376906 2.088952 12 C 2.435770 3.602660 3.348474 10.005726 3.475211 13 C 3.281139 4.363898 2.969622 10.015969 4.256207 14 C 4.615675 5.856863 2.477351 10.048667 5.712437 15 C 5.708992 6.853438 3.164212 10.350390 6.722950 16 C 4.749000 6.427858 1.301753 8.885606 6.008116 17 C 6.099279 8.074701 2.308079 7.753205 7.416339 18 C 5.304609 7.403417 1.381215 6.859983 6.612608 19 C 8.300426 10.467867 6.487941 1.157946 9.191759 20 C 5.693825 7.918960 2.466475 5.385839 6.928511 21 C 6.611548 8.855781 3.731813 4.830907 7.810691 22 C 7.333190 9.587422 4.877086 3.508291 8.431452 23 C 7.243657 9.466440 5.082412 2.596086 8.249726 24 C 6.415952 8.595175 4.250707 3.508461 7.417118 25 C 5.585097 7.778920 2.869287 4.832007 6.711862 26 C 3.966891 4.255785 4.433914 11.371280 4.564692 27 C 4.309449 4.309952 5.216098 11.583686 4.638584 28 C 5.373044 4.838833 6.564554 12.912243 5.451622 29 C 6.065410 5.296587 7.223299 13.976331 6.130116 30 C 5.827475 5.248689 6.683733 13.808654 6.073686 31 C 4.845504 4.745984 5.348109 12.568474 5.338816 32 H 2.099662 2.152073 6.403191 9.774184 1.080750 33 H 3.229925 2.150880 6.134335 12.304644 3.150092 34 H 3.217518 4.979458 1.976963 8.180755 4.341037 35 H 5.108582 6.100738 3.321221 10.943532 6.142663 36 H 6.975642 8.973504 3.350934 7.706434 8.281703 37 H 6.981959 9.175269 4.069056 5.637125 8.205589 38 H 8.167499 10.404956 5.836394 3.487779 9.238062 39 H 6.667314 8.741694 4.893225 3.488134 7.547862 40 H 5.161704 7.248654 2.520735 5.647753 6.258988 41 H 4.109487 4.393242 4.984460 10.807247 4.448873 42 H 7.001838 6.003186 8.298369 14.986528 6.937796 43 H 6.624276 5.926021 7.431455 14.701312 6.846816 44 H 3.264477 3.970738 4.034957 10.905999 4.128858 45 H 2.522228 4.196798 2.734192 9.137022 3.756748 46 H 5.583953 6.872665 2.968116 9.612507 6.585667 47 H 6.624211 7.853815 3.464315 10.531088 7.700263 48 H 6.029487 6.830847 4.169237 11.308382 6.893005 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827471 3.914017 2.551087 1.534592 0.000000 16 C 5.435231 2.956873 2.518742 1.506672 2.483359 17 C 7.216343 4.762501 4.810443 3.914174 4.677909 18 C 6.681677 4.355880 4.268417 3.669686 4.344124 19 C 10.416662 8.933548 8.936518 8.922319 9.254505 20 C 7.409522 5.334412 5.286933 4.936463 5.475208 21 C 8.398694 6.367452 6.524052 6.143308 6.765004 22 C 9.285891 7.447349 7.593877 7.342758 7.879318 23 C 9.287243 7.637015 7.628069 7.536790 7.918045 24 C 8.404654 6.804792 6.607479 6.599825 6.859120 25 C 7.419948 5.607630 5.350513 5.236926 5.548500 26 C 3.205171 2.506618 1.523976 2.531176 3.006357 27 C 3.594051 3.568982 2.537009 3.623709 3.675210 28 C 4.222016 4.698989 3.806991 4.768801 4.683466 29 C 4.521129 5.054613 4.348157 5.121300 5.137055 30 C 4.213002 4.367993 3.843130 4.414477 4.679507 31 C 3.557294 3.090508 2.553811 3.112281 3.643274 32 H 3.132580 4.461150 5.181537 6.619167 7.568805 33 H 1.081515 2.856638 3.538439 4.810239 5.840285 34 H 4.351821 2.646206 1.931006 2.508563 3.070545 35 H 4.876036 2.762130 2.165293 1.092967 2.159861 36 H 8.138668 5.718982 5.868377 4.950106 5.679127 37 H 8.633889 6.514765 6.807179 6.304218 7.042334 38 H 10.124759 8.307054 8.553986 8.274178 8.860370 39 H 8.659767 7.269245 6.956590 7.080025 7.201748 40 H 6.866676 5.127173 4.638605 4.612624 4.771379 41 H 3.908493 3.821087 2.739792 3.875012 3.818861 42 H 5.344764 6.099648 5.431097 6.173064 6.106084 43 H 4.865550 5.044485 4.688204 5.085152 5.396694 44 H 2.735434 1.091195 2.189015 2.810150 4.234038 45 H 3.311900 1.091435 2.178564 2.765691 4.189233 46 H 6.002352 4.198430 2.770033 2.164948 1.092005 47 H 6.785664 4.710258 3.502131 2.169575 1.092006 48 H 5.788161 4.239754 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315410 5.195671 4.263912 1.438140 2.789753 24 C 5.539944 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400474 26 C 3.861002 6.236251 5.758570 10.318912 6.777139 27 C 4.886593 7.252276 6.584911 10.595251 7.417062 28 C 6.136642 8.537545 7.934973 11.942424 8.798403 29 C 6.574806 8.974366 8.560383 12.966986 9.573350 30 C 5.854580 8.179586 7.946956 12.749748 9.092334 31 C 4.506717 6.814227 6.585724 11.490165 7.752055 32 H 6.804140 8.042585 7.147520 9.022936 7.256906 33 H 5.687861 7.593043 7.199478 11.312931 8.078861 34 H 2.488024 4.243587 3.227797 7.126643 3.828782 35 H 2.120851 4.259244 4.328791 9.803538 5.703661 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734782 2.724680 4.588539 2.160855 38 H 6.861840 5.068297 4.649363 2.673666 3.405600 39 H 6.185303 5.879679 4.636446 2.673585 3.405832 40 H 3.776382 4.027542 2.685848 4.597475 2.150748 41 H 4.924709 7.180025 6.336570 9.862505 6.983310 42 H 7.639925 10.041106 9.638477 13.991999 10.646735 43 H 6.488472 8.720468 8.631208 13.624340 9.850676 44 H 3.342553 5.069248 4.941294 9.816959 6.063112 45 H 2.572005 3.923534 3.506238 8.053332 4.429964 46 H 2.756918 4.791088 4.173833 8.553351 5.068215 47 H 2.695011 4.494741 4.395675 9.426585 5.580973 48 H 3.437687 5.711753 5.399012 10.228866 6.520731 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038035 9.086329 9.047956 7.954713 6.739824 27 C 8.738525 9.656441 9.421637 8.214849 7.122596 28 C 10.120442 11.042308 10.789784 9.564620 8.492878 29 C 10.854571 11.875521 11.751701 10.584806 9.432912 30 C 10.305529 11.423899 11.461393 10.390644 9.153062 31 C 8.942640 10.082187 10.175405 9.153651 7.886743 32 H 8.057333 8.513226 8.222702 7.434824 6.917507 33 H 9.090621 10.065561 10.130650 9.236309 8.169442 34 H 5.154201 6.040909 5.872248 4.756079 3.572918 35 H 6.798317 8.069832 8.394566 7.545695 6.169639 36 H 2.924807 4.245395 5.261254 5.280185 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403880 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325991 9.129233 8.760771 7.498919 6.507934 42 H 11.933852 12.945191 12.795227 11.608948 10.477297 43 H 11.013733 12.184163 12.307334 11.285685 10.016075 44 H 7.009821 8.170648 8.489957 7.733053 6.498128 45 H 5.365359 6.456647 6.742023 6.029552 4.847083 46 H 6.425007 7.410641 7.279872 6.124832 4.893472 47 H 6.780302 7.933956 8.075622 7.110511 5.798276 48 H 7.825449 8.926248 8.915555 7.804984 6.523200 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386378 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532164 5.462001 6.242863 7.012812 7.067955 33 H 3.045919 3.541858 3.909871 3.885647 3.429392 34 H 3.199680 3.616848 5.002720 5.884060 5.638903 35 H 2.743141 4.022330 4.969864 5.021925 4.066186 36 H 7.287309 8.326273 9.605110 10.008571 9.167323 37 H 8.326596 9.165903 10.529918 11.147988 10.475220 38 H 10.060315 10.675445 12.061562 12.863403 12.365173 39 H 8.191158 8.269031 9.570615 10.685204 10.631346 40 H 5.930251 6.197209 7.547934 8.539873 8.353091 41 H 2.150819 1.082289 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746987 3.991184 4.918372 4.970061 4.035703 45 H 3.457270 4.471157 5.688350 6.113937 5.417756 46 H 3.347300 3.693909 4.799851 5.516139 5.289574 47 H 4.007519 4.730842 5.656448 5.989890 5.435213 48 H 2.667810 3.178174 3.938528 4.280691 3.910536 31 32 33 34 35 31 C 0.000000 32 H 6.374536 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969853 4.927928 0.000000 35 H 2.796880 7.125156 4.719163 3.514304 0.000000 36 H 7.806035 8.863830 8.517217 5.284321 5.202042 37 H 9.093722 8.522242 9.255426 5.683255 6.805683 38 H 11.009830 9.281915 10.905765 7.064982 8.938926 39 H 9.467066 7.470154 9.522505 5.036794 8.088371 40 H 7.143091 6.523034 7.582714 2.782147 5.628250 41 H 3.371854 5.124214 4.131607 3.185919 4.516422 42 H 3.388285 7.770962 4.647662 6.937097 6.028655 43 H 2.134573 7.861042 3.941252 6.556686 4.534347 44 H 2.800194 5.165192 2.693357 3.631614 2.579423 45 H 4.099314 4.605138 3.798213 2.526686 3.094750 46 H 4.288239 7.320802 6.178268 2.622811 3.062951 47 H 4.441886 8.546468 6.759165 3.892452 2.514695 48 H 3.111382 7.776520 5.647437 3.724571 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304486 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294612 4.960210 4.302440 0.000000 40 H 4.753933 4.298274 4.959765 2.479108 0.000000 41 H 8.256795 8.866031 10.171211 7.448390 5.535038 42 H 11.070785 12.231070 13.937424 11.670316 9.564924 43 H 9.656335 11.097745 13.092240 11.580622 9.260382 44 H 5.955176 7.009381 8.973276 8.261436 6.070422 45 H 4.829159 5.475307 7.278101 6.601228 4.538617 46 H 5.804326 6.860677 8.437823 6.352937 4.008903 47 H 5.388569 6.968595 8.867187 7.527259 5.132883 48 H 6.710744 8.105304 9.917936 8.070421 5.680379 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485555 5.967395 4.507338 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522393 6.479090 6.126373 4.755356 4.377978 47 H 4.895796 6.910311 6.019853 4.914843 4.848752 48 H 3.518335 5.183182 4.621503 4.442045 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358670 0.0722451 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866545448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000035 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2560 2514. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2079 977. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000009 -0.000002935 -0.000001168 2 9 -0.000000956 -0.000001354 -0.000000355 3 9 0.000001099 0.000002798 0.000000805 4 8 0.000000420 0.000000805 0.000000139 5 7 -0.000001581 0.000001109 0.000000958 6 7 -0.000002079 0.000000995 0.000000701 7 7 -0.000002979 0.000002445 0.000001819 8 7 0.000000697 -0.000000821 -0.000000268 9 7 0.000001321 0.000001248 0.000000224 10 6 -0.000002727 0.000002166 0.000001810 11 6 -0.000002519 0.000000764 0.000000850 12 6 -0.000001612 -0.000000194 0.000000541 13 6 -0.000000010 0.000000216 -0.000000197 14 6 0.000000360 -0.000001230 -0.000000701 15 6 0.000001849 -0.000000798 -0.000000803 16 6 0.000000427 -0.000001659 -0.000000837 17 6 0.000000161 -0.000002626 -0.000001165 18 6 0.000000457 -0.000001474 -0.000000705 19 6 0.000001150 0.000000808 -0.000000012 20 6 0.000000679 -0.000000865 -0.000000595 21 6 0.000000133 -0.000001408 -0.000000696 22 6 0.000000485 -0.000000863 -0.000000411 23 6 0.000000954 0.000000238 -0.000000266 24 6 0.000001473 0.000000658 0.000000123 25 6 0.000001009 0.000000341 -0.000000256 26 6 -0.000000026 0.000000514 0.000000157 27 6 0.000000434 0.000001490 0.000000403 28 6 0.000000453 0.000001724 0.000000804 29 6 0.000000001 0.000001144 0.000000425 30 6 -0.000000467 0.000000069 0.000000167 31 6 -0.000000414 -0.000000307 0.000000140 32 1 -0.000002746 0.000002928 0.000001939 33 1 -0.000002561 0.000000707 0.000000985 34 1 0.000000527 0.000000564 0.000000187 35 1 0.000000141 -0.000001715 -0.000000713 36 1 0.000000052 -0.000003218 -0.000001359 37 1 -0.000000238 -0.000002245 -0.000000863 38 1 0.000000072 -0.000001251 -0.000000527 39 1 0.000001796 0.000001599 0.000000148 40 1 0.000001495 0.000000579 -0.000000189 41 1 0.000000856 0.000001963 0.000000564 42 1 0.000000092 0.000001459 0.000000540 43 1 -0.000000795 -0.000000475 0.000000006 44 1 -0.000001766 -0.000000909 0.000000127 45 1 -0.000001429 -0.000000538 0.000000210 46 1 0.000002218 -0.000000235 -0.000000690 47 1 0.000002208 -0.000001615 -0.000001266 48 1 0.000001892 -0.000000592 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003218 RMS 0.000001233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 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= 6.82D-12 DEPred=-2.77D-11 R=-2.47D-01 Trust test=-2.47D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.27133720D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023891D-03 Quartic linear search produced a step of -0.58018. Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06251 0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 0.00000 -0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90217 0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -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 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.536132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962954 7.948341 6.665656 2 9 0 -2.010530 10.803479 2.889458 3 9 0 2.351600 9.527657 -0.056460 4 8 0 1.107011 8.410742 4.443512 5 7 0 1.133743 11.171707 5.057067 6 7 0 2.183335 10.902723 5.859226 7 7 0 2.699728 12.558038 4.411446 8 7 0 -0.483231 7.355952 6.490839 9 7 0 3.712830 4.223727 12.038448 10 6 0 3.095129 11.758179 5.437187 11 6 0 1.460150 12.154696 4.198906 12 6 0 -0.086825 10.393303 5.138227 13 6 0 -0.044893 9.172978 4.183263 14 6 0 -1.330324 8.308385 4.366555 15 6 0 -1.303919 7.079799 3.447396 16 6 0 -1.463448 7.861275 5.799186 17 6 0 -2.194607 7.256442 8.036322 18 6 0 -0.876037 7.013187 7.769890 19 6 0 2.938070 4.697171 11.319811 20 6 0 0.107406 6.424089 8.696803 21 6 0 -0.143033 6.371304 10.074296 22 6 0 0.779571 5.802834 10.938212 23 6 0 1.975696 5.284864 10.427232 24 6 0 2.242314 5.339613 9.054879 25 6 0 1.310057 5.907176 8.199049 26 6 0 0.061696 9.664238 2.744581 27 6 0 1.175946 9.352371 1.966558 28 6 0 1.266830 9.841264 0.672430 29 6 0 0.287978 10.639851 0.103563 30 6 0 -0.828556 10.956990 0.870738 31 6 0 -0.919290 10.467344 2.162867 32 1 0 4.075991 11.811357 5.887856 33 1 0 0.771380 12.538911 3.458873 34 1 0 0.972247 7.973969 5.304238 35 1 0 -2.195424 8.928843 4.119150 36 1 0 -2.751085 7.052175 8.938964 37 1 0 -1.057113 6.791710 10.479510 38 1 0 0.584327 5.765112 12.003827 39 1 0 3.171221 4.936858 8.667218 40 1 0 1.505656 5.947029 7.133784 41 1 0 1.965954 8.735308 2.374564 42 1 0 0.401523 11.001123 -0.911382 43 1 0 -1.627579 11.577885 0.483157 44 1 0 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6.253444 9.556126 5.014118 5.939964 18 C 2.539502 6.282675 8.831306 4.117090 5.356484 19 C 8.188611 11.525905 12.373241 8.026635 9.186794 20 C 3.984471 7.575617 9.554484 4.799634 6.069673 21 C 4.696575 8.646017 10.900366 6.117813 7.060213 22 C 6.071608 9.877933 11.714453 7.006392 7.971079 23 C 6.755281 10.156926 11.315935 6.806660 8.012645 24 C 6.293541 9.271080 10.028368 5.655568 7.157147 25 C 4.977577 7.949329 9.074477 4.518089 6.133386 26 C 5.240958 2.369173 3.620518 2.355908 2.961306 27 C 6.417424 3.620924 2.346378 2.650796 3.586504 28 C 7.575816 4.072120 1.344007 4.036458 4.583975 29 C 7.802170 3.615401 2.349706 4.947211 5.053255 30 C 6.869403 2.344325 3.607781 4.795260 4.628398 31 C 5.549509 1.353413 4.062899 3.679246 3.617659 32 H 8.066884 6.859443 6.597250 4.739742 3.123490 33 H 6.730679 3.327910 4.891044 4.257223 2.134192 34 H 4.164123 4.768044 5.749231 0.974567 3.211339 35 H 2.834639 2.249575 6.202397 3.358529 4.122315 36 H 2.452739 7.156621 10.634052 6.077804 6.865243 37 H 4.417636 8.637835 11.406639 6.613469 7.306649 38 H 6.770949 10.732667 12.756588 8.026887 8.819898 39 H 7.120631 9.728838 9.891905 5.845385 7.487179 40 H 4.918624 7.345949 8.076888 3.669653 5.634566 41 H 6.582319 4.511638 2.585811 2.263553 3.718123 42 H 8.834630 4.505935 2.589361 5.990215 6.015615 43 H 7.292470 2.556686 4.508712 5.761354 5.358221 44 H 4.094017 2.295705 6.139562 3.359636 2.079054 45 H 3.531376 3.836882 6.740413 2.705415 2.048342 46 H 4.207488 4.672273 5.544082 2.582968 5.136756 47 H 3.481231 4.401041 6.593440 3.918878 5.940890 48 H 4.619418 3.527800 4.881482 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482085 6.443352 0.000000 9 N 9.226653 11.342762 7.628481 0.000000 10 C 1.319579 1.359508 5.770133 10.036242 0.000000 11 C 2.201611 1.320761 5.661945 11.376873 2.088952 12 C 2.435770 3.602660 3.348461 10.005703 3.475211 13 C 3.281138 4.363902 2.969617 10.015962 4.256210 14 C 4.615675 5.856866 2.477353 10.048670 5.712439 15 C 5.708994 6.853443 3.164227 10.350414 6.722955 16 C 4.749004 6.427864 1.301753 8.885606 6.008122 17 C 6.099302 8.074723 2.308079 7.753205 7.416363 18 C 5.304610 7.403419 1.381215 6.859983 6.612610 19 C 8.300391 10.467833 6.487942 1.157946 9.191722 20 C 5.693812 7.918948 2.466475 5.385839 6.928499 21 C 6.611547 8.855779 3.731813 4.830907 7.810690 22 C 7.333180 9.587411 4.877086 3.508290 8.431442 23 C 7.243627 9.466411 5.082412 2.596086 8.249695 24 C 6.415908 8.595135 4.250708 3.508461 7.417073 25 C 5.585059 7.778887 2.869288 4.832008 6.711825 26 C 3.966889 4.255787 4.433912 11.371275 4.564694 27 C 4.309442 4.309952 5.216098 11.583684 4.638582 28 C 5.373037 4.838832 6.564554 12.912242 5.451619 29 C 6.065405 5.296587 7.223299 13.976327 6.130114 30 C 5.827473 5.248691 6.683731 13.808648 6.073686 31 C 4.845503 4.745987 5.348107 12.568467 5.338818 32 H 2.099663 2.152073 6.403180 9.774139 1.080750 33 H 3.229925 2.150880 6.134323 12.304613 3.150092 34 H 3.217506 4.979453 1.976962 8.180751 4.341030 35 H 5.108580 6.100738 3.321219 10.943530 6.142663 36 H 6.975673 8.973533 3.350934 7.706434 8.281735 37 H 6.981974 9.175281 4.069055 5.637125 8.205604 38 H 8.167497 10.404951 5.836393 3.487778 9.238059 39 H 6.667255 8.741641 4.893226 3.488135 7.547801 40 H 5.161652 7.248611 2.520736 5.647753 6.258939 41 H 4.109478 4.393242 4.984461 10.807247 4.448870 42 H 7.001833 6.003185 8.298369 14.986525 6.937793 43 H 6.624276 5.926023 7.431453 14.701305 6.846817 44 H 3.264476 3.970736 4.034946 10.905975 4.128856 45 H 2.522228 4.196797 2.734177 9.136996 3.756747 46 H 5.583957 6.872672 2.968136 9.612540 6.585675 47 H 6.624212 7.853819 3.464333 10.531120 7.700267 48 H 6.029487 6.830850 4.169249 11.308407 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827471 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956877 2.518744 1.506673 2.483359 17 C 7.216363 4.762520 4.810451 3.914174 4.677902 18 C 6.681677 4.355880 4.268418 3.669687 4.344131 19 C 10.416631 8.933526 8.936511 8.922322 9.254529 20 C 7.409511 5.334402 5.286930 4.936465 5.475223 21 C 8.398691 6.367449 6.524053 6.143309 6.765014 22 C 9.285881 7.447340 7.593875 7.342760 7.879333 23 C 9.287218 7.636996 7.628063 7.536793 7.918066 24 C 8.404618 6.804765 6.607469 6.599828 6.859145 25 C 7.419917 5.607606 5.350504 5.236929 5.548524 26 C 3.205170 2.506617 1.523976 2.531177 3.006356 27 C 3.594047 3.568979 2.537009 3.623711 3.675214 28 C 4.222010 4.698986 3.806990 4.768803 4.683468 29 C 4.521125 5.054612 4.348157 5.121302 5.137054 30 C 4.213001 4.367993 3.843130 4.414478 4.679503 31 C 3.557294 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181541 6.619170 7.568812 33 H 1.081515 2.856638 3.538438 4.810239 5.840282 34 H 4.351814 2.646198 1.931005 2.508568 3.070559 35 H 4.876034 2.762128 2.165293 1.092967 2.159861 36 H 8.138696 5.719005 5.868387 4.950106 5.679117 37 H 8.633900 6.514771 6.807184 6.304218 7.042339 38 H 10.124754 8.307049 8.553987 8.274180 8.860383 39 H 8.659720 7.269211 6.956576 7.080028 7.201778 40 H 6.866637 5.127142 4.638590 4.612628 4.771407 41 H 3.908487 3.821084 2.739791 3.875014 3.818867 42 H 5.344760 6.099647 5.431097 6.173066 6.106084 43 H 4.865550 5.044486 4.688204 5.085152 5.396689 44 H 2.735432 1.091195 2.189015 2.810150 4.234036 45 H 3.311900 1.091435 2.178565 2.765692 4.189235 46 H 6.002355 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155740 3.758945 2.487256 3.722055 1.400473 26 C 3.861004 6.236257 5.758571 10.318907 6.777138 27 C 4.886595 7.252281 6.584913 10.595249 7.417062 28 C 6.136644 8.537550 7.934975 11.942422 8.798403 29 C 6.574808 8.974371 8.560385 12.966983 9.573350 30 C 5.854583 8.179593 7.946958 12.749743 9.092332 31 C 4.506719 6.814235 6.585725 11.490158 7.752053 32 H 6.804146 8.042609 7.147522 9.022895 7.256894 33 H 5.687864 7.593062 7.199477 11.312903 8.078850 34 H 2.488028 4.243594 3.227800 7.126639 3.828782 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734783 2.724680 4.588539 2.160855 38 H 6.861840 5.068297 4.649363 2.673665 3.405600 39 H 6.185304 5.879678 4.636446 2.673585 3.405832 40 H 3.776383 4.027541 2.685848 4.597476 2.150748 41 H 4.924710 7.180029 6.336573 9.862505 6.983311 42 H 7.639927 10.041112 9.638479 13.991996 10.646735 43 H 6.488474 8.720475 8.631209 13.624333 9.850674 44 H 3.342558 5.069268 4.941294 9.816936 6.063102 45 H 2.572011 3.923557 3.506238 8.053308 4.429952 46 H 2.756918 4.791081 4.173842 8.553382 5.068234 47 H 2.695010 4.494728 4.395682 9.426616 5.580991 48 H 3.437687 5.711747 5.399018 10.228889 6.520744 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038037 9.086329 9.047951 7.954705 6.739817 27 C 8.738528 9.656444 9.421635 8.214844 7.122591 28 C 10.120445 11.042310 10.789783 9.564616 8.492874 29 C 10.854574 11.875521 11.751698 10.584801 9.432908 30 C 10.305529 11.423897 11.461388 10.390637 9.153056 31 C 8.942640 10.082185 10.175399 9.153643 7.886736 32 H 8.057333 8.513215 8.222668 7.434775 6.917467 33 H 9.090618 10.065551 10.130626 9.236277 8.169415 34 H 5.154205 6.040911 5.872244 4.756071 3.572909 35 H 6.798313 8.069828 8.394564 7.545694 6.169638 36 H 2.924808 4.245396 5.261254 5.280184 4.283850 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325996 9.129237 8.760771 7.498915 6.507930 42 H 11.933854 12.945192 12.795225 11.608943 10.477293 43 H 11.013732 12.184160 12.307328 11.285678 10.016069 44 H 7.009817 8.170638 8.489937 7.733027 6.498106 45 H 5.365355 6.456636 6.742001 6.029521 4.847055 46 H 6.425023 7.410662 7.279900 6.124866 4.893503 47 H 6.780313 7.933973 8.075650 7.110545 5.798307 48 H 7.825458 8.926263 8.915576 7.805009 6.523222 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532166 5.462000 6.242861 7.012810 7.067956 33 H 3.045917 3.541852 3.909864 3.885642 3.429389 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287317 8.326279 9.605115 10.008578 9.167331 37 H 8.326601 9.165910 10.529924 11.147992 10.475223 38 H 10.060316 10.675449 12.061566 12.863405 12.365173 39 H 8.191147 8.269022 9.570608 10.685196 10.631336 40 H 5.930241 6.197200 7.547926 8.539866 8.353083 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471155 5.688348 6.113936 5.417756 46 H 3.347298 3.693911 4.799852 5.516136 5.289569 47 H 4.007519 4.730846 5.656451 5.989890 5.435210 48 H 2.667809 3.178180 3.938532 4.280690 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374538 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434303 4.969847 4.927922 0.000000 35 H 2.796882 7.125156 4.719161 3.514307 0.000000 36 H 7.806045 8.863862 8.517243 5.284329 5.202042 37 H 9.093725 8.522260 9.255434 5.683263 6.805679 38 H 11.009829 9.281913 10.905759 7.064985 8.938922 39 H 9.467055 7.470087 9.522463 5.036781 8.088371 40 H 7.143081 6.522982 7.582680 2.782130 5.628252 41 H 3.371854 5.124212 4.131601 3.185920 4.516426 42 H 3.388285 7.770960 4.647657 6.937097 6.028659 43 H 2.134573 7.861043 3.941252 6.556686 4.534349 44 H 2.800194 5.165190 2.693355 3.631609 2.579421 45 H 4.099315 4.605137 3.798213 2.526678 3.094748 46 H 4.288234 7.320812 6.178267 2.622830 3.062951 47 H 4.441882 8.546474 6.759163 3.892466 2.514694 48 H 3.111375 7.776526 5.647432 3.724584 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304488 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294611 4.960210 4.302439 0.000000 40 H 4.753932 4.298273 4.959765 2.479108 0.000000 41 H 8.256800 8.866040 10.171217 7.448381 5.535029 42 H 11.070792 12.231075 13.937426 11.670309 9.564918 43 H 9.656344 11.097747 13.092238 11.580612 9.260374 44 H 5.955202 7.009386 8.973269 8.261404 6.070395 45 H 4.829187 5.475314 7.278095 6.601191 4.538582 46 H 5.804316 6.860686 8.437842 6.352975 4.008939 47 H 5.388551 6.968597 8.867201 7.527300 5.132922 48 H 6.710734 8.105308 9.917948 8.070451 5.680406 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522398 6.479088 6.126367 4.755356 4.377983 47 H 4.895803 6.910311 6.019847 4.914842 4.848755 48 H 3.518344 5.183181 4.621495 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865957715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000017 0.000018 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000029 -0.000010 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000032 -0.000002901 -0.000001189 2 9 -0.000000966 -0.000001321 -0.000000278 3 9 0.000001026 0.000002808 0.000000851 4 8 0.000000387 0.000000834 0.000000248 5 7 -0.000001826 0.000000712 0.000000841 6 7 -0.000002114 0.000001439 0.000001080 7 7 -0.000002824 0.000002187 0.000001572 8 7 0.000000624 -0.000000889 -0.000000457 9 7 0.000001291 0.000001274 0.000000168 10 6 -0.000002617 0.000002111 0.000001685 11 6 -0.000002595 0.000001170 0.000001212 12 6 -0.000001433 -0.000000247 0.000000285 13 6 -0.000000042 0.000000009 -0.000000053 14 6 0.000000503 -0.000001124 -0.000000636 15 6 0.000001862 -0.000000857 -0.000000851 16 6 0.000000435 -0.000001483 -0.000000736 17 6 0.000000193 -0.000002607 -0.000001118 18 6 0.000000456 -0.000001472 -0.000000738 19 6 0.000001205 0.000000759 0.000000066 20 6 0.000000625 -0.000000889 -0.000000538 21 6 0.000000202 -0.000001390 -0.000000655 22 6 0.000000358 -0.000000839 -0.000000424 23 6 0.000000937 0.000000253 -0.000000195 24 6 0.000001411 0.000000743 -0.000000097 25 6 0.000001150 0.000000220 -0.000000256 26 6 -0.000000060 0.000000392 0.000000142 27 6 0.000000411 0.000001453 0.000000493 28 6 0.000000534 0.000001761 0.000000639 29 6 0.000000032 0.000001148 0.000000426 30 6 -0.000000484 0.000000084 0.000000175 31 6 -0.000000410 -0.000000338 0.000000071 32 1 -0.000002752 0.000002907 0.000001930 33 1 -0.000002557 0.000000781 0.000001019 34 1 0.000000484 0.000000548 0.000000075 35 1 0.000000101 -0.000001746 -0.000000746 36 1 0.000000040 -0.000003230 -0.000001342 37 1 -0.000000252 -0.000002226 -0.000000837 38 1 0.000000069 -0.000001242 -0.000000517 39 1 0.000001832 0.000001578 0.000000147 40 1 0.000001518 0.000000579 -0.000000168 41 1 0.000000837 0.000001977 0.000000561 42 1 0.000000100 0.000001448 0.000000545 43 1 -0.000000812 -0.000000478 0.000000015 44 1 -0.000001815 -0.000000898 0.000000146 45 1 -0.000001446 -0.000000552 0.000000159 46 1 0.000002213 -0.000000209 -0.000000692 47 1 0.000002236 -0.000001621 -0.000001270 48 1 0.000001903 -0.000000620 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003230 RMS 0.000001227 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 0.000000030 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 1.82D-11 DEPred=-2.54D-11 R=-7.17D-01 Trust test=-7.17D-01 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.61015887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.02612 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.543853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962959 7.948327 6.665651 2 9 0 -2.010529 10.803484 2.889463 3 9 0 2.351591 9.527655 -0.056467 4 8 0 1.107008 8.410737 4.443507 5 7 0 1.133751 11.171699 5.057067 6 7 0 2.183340 10.902711 5.859228 7 7 0 2.699742 12.558024 4.411451 8 7 0 -0.483231 7.355956 6.490839 9 7 0 3.712834 4.223747 12.038454 10 6 0 3.095138 11.758163 5.437192 11 6 0 1.460164 12.154687 4.198908 12 6 0 -0.086821 10.393300 5.138226 13 6 0 -0.044894 9.172977 4.183262 14 6 0 -1.330326 8.308386 4.366554 15 6 0 -1.303926 7.079802 3.447393 16 6 0 -1.463450 7.861274 5.799185 17 6 0 -2.194612 7.256429 8.036317 18 6 0 -0.876039 7.013184 7.769888 19 6 0 2.938074 4.697187 11.319816 20 6 0 0.107406 6.424091 8.696802 21 6 0 -0.143042 6.371292 10.074293 22 6 0 0.779564 5.802826 10.938211 23 6 0 1.975698 5.284876 10.427235 24 6 0 2.242324 5.339638 9.054884 25 6 0 1.310066 5.907197 8.199053 26 6 0 0.061694 9.664239 2.744580 27 6 0 1.175941 9.352369 1.966554 28 6 0 1.266824 9.841263 0.672427 29 6 0 0.287972 10.639854 0.103563 30 6 0 -0.828559 10.956995 0.870741 31 6 0 -0.919291 10.467348 2.162869 32 1 0 4.076001 11.811336 5.887862 33 1 0 0.771396 12.538905 3.458874 34 1 0 0.972245 7.973968 5.304236 35 1 0 -2.195426 8.928847 4.119153 36 1 0 -2.751091 7.052156 8.938956 37 1 0 -1.057130 6.791683 10.479505 38 1 0 0.584313 5.765094 12.003825 39 1 0 3.171239 4.936898 8.667226 40 1 0 1.505671 5.947061 7.133789 41 1 0 1.965948 8.735303 2.374558 42 1 0 0.401516 11.001127 -0.911382 43 1 0 -1.627581 11.577893 0.483161 44 1 0 -0.935374 11.038203 4.904210 45 1 0 -0.170927 10.053453 6.171986 46 1 0 -0.416193 6.479057 3.655981 47 1 0 -2.191966 6.465897 3.611660 48 1 0 -1.283454 7.386411 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828938 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660084 4.226031 4.800652 0.000000 5 N 5.455337 3.836743 5.507653 2.828442 0.000000 6 N 5.988581 5.139834 6.075733 3.061485 1.348130 7 N 7.641787 5.251811 5.409865 4.442727 2.188846 8 N 2.555487 5.214212 7.457862 2.798748 4.385228 9 N 9.343754 12.639378 13.276729 9.055630 10.181624 10 C 7.261164 5.785342 5.975644 4.018126 2.082180 11 C 6.583487 3.947925 5.079779 3.768516 1.345083 12 C 4.072235 2.987615 5.803450 2.416283 1.449926 13 C 4.022080 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882707 2.440696 3.840188 15 C 3.723427 3.830976 5.624217 2.928521 5.027618 16 C 1.734033 4.174012 7.184707 2.957537 4.272599 17 C 1.716917 6.253446 9.556127 5.014120 5.939972 18 C 2.539502 6.282674 8.831307 4.117091 5.356482 19 C 8.188612 11.525901 12.373245 8.026635 9.186779 20 C 3.984472 7.575614 9.554486 4.799634 6.069666 21 C 4.696575 8.646018 10.900372 6.117819 7.060217 22 C 6.071608 9.877933 11.714459 7.006397 7.971079 23 C 6.755281 10.156922 11.315938 6.806660 8.012631 24 C 6.293542 9.271073 10.028366 5.655562 7.157123 25 C 4.977578 7.949323 9.074474 4.518082 6.133363 26 C 5.240961 2.369173 3.620518 2.355908 2.961307 27 C 6.417425 3.620924 2.346378 2.650796 3.586504 28 C 7.575817 4.072120 1.344007 4.036458 4.583977 29 C 7.802171 3.615401 2.349706 4.947211 5.053257 30 C 6.869406 2.344325 3.607781 4.795260 4.628401 31 C 5.549512 1.353413 4.062899 3.679245 3.617662 32 H 8.066892 6.859447 6.597259 4.739742 3.123489 33 H 6.730693 3.327916 4.891040 4.257219 2.134192 34 H 4.164126 4.768043 5.749232 0.974567 3.211333 35 H 2.834639 2.249575 6.202397 3.358529 4.122316 36 H 2.452739 7.156624 10.634053 6.077807 6.865253 37 H 4.417635 8.637839 11.406648 6.613479 7.306664 38 H 6.770949 10.732669 12.756597 8.026895 8.819904 39 H 7.120632 9.728829 9.891900 5.845375 7.487145 40 H 4.918626 7.345939 8.076881 3.669638 5.634531 41 H 6.582321 4.511638 2.585811 2.263553 3.718122 42 H 8.834631 4.505934 2.589362 5.990215 6.015617 43 H 7.292473 2.556686 4.508712 5.761354 5.358224 44 H 4.094033 2.295704 6.139561 3.359636 2.079054 45 H 3.531389 3.836880 6.740414 2.705416 2.048341 46 H 4.207480 4.672272 5.544082 2.582968 5.136755 47 H 3.481220 4.401040 6.593438 3.918877 5.940890 48 H 4.619411 3.527799 4.881480 3.307972 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482076 6.443344 0.000000 9 N 9.226632 11.342738 7.628482 0.000000 10 C 1.319579 1.359508 5.770123 10.036216 0.000000 11 C 2.201611 1.320761 5.661939 11.376855 2.088952 12 C 2.435769 3.602661 3.348457 10.005694 3.475211 13 C 3.281139 4.363902 2.969616 10.015960 4.256211 14 C 4.615674 5.856867 2.477354 10.048672 5.712439 15 C 5.708993 6.853443 3.164232 10.350424 6.722955 16 C 4.749002 6.427864 1.301753 8.885607 6.008120 17 C 6.099307 8.074730 2.308079 7.753205 7.416367 18 C 5.304605 7.403416 1.381215 6.859983 6.612605 19 C 8.300371 10.467811 6.487942 1.157946 9.191698 20 C 5.693801 7.918938 2.466475 5.385839 6.928487 21 C 6.611549 8.855781 3.731814 4.830907 7.810691 22 C 7.333176 9.587407 4.877087 3.508290 8.431437 23 C 7.243609 9.466392 5.082412 2.596086 8.249673 24 C 6.415876 8.595103 4.250708 3.508462 7.417037 25 C 5.585029 7.778858 2.869287 4.832008 6.711792 26 C 3.966892 4.255791 4.433911 11.371274 4.564698 27 C 4.309446 4.309955 5.216098 11.583686 4.638587 28 C 5.373042 4.838837 6.564554 12.912244 5.451626 29 C 6.065410 5.296595 7.223298 13.976328 6.130122 30 C 5.827478 5.248699 6.683730 13.808647 6.073694 31 C 4.845506 4.745993 5.348105 12.568465 5.338823 32 H 2.099663 2.152073 6.403170 9.774108 1.080750 33 H 3.229925 2.150881 6.134318 12.304597 3.150092 34 H 3.217500 4.979446 1.976962 8.180751 4.341023 35 H 5.108581 6.100741 3.321219 10.943530 6.142664 36 H 6.975680 8.973543 3.350934 7.706434 8.281742 37 H 6.981988 9.175297 4.069056 5.637125 8.205619 38 H 8.167501 10.404955 5.836395 3.487778 9.238062 39 H 6.667212 8.741596 4.893225 3.488135 7.547752 40 H 5.161609 7.248570 2.520735 5.647754 6.258894 41 H 4.109482 4.393243 4.984461 10.807250 4.448874 42 H 7.001839 6.003193 8.298369 14.986526 6.937802 43 H 6.624280 5.926031 7.431452 14.701302 6.846824 44 H 3.264475 3.970736 4.034943 10.905966 4.128855 45 H 2.522227 4.196796 2.734171 9.136987 3.756746 46 H 5.583958 6.872672 2.968142 9.612551 6.585675 47 H 6.624212 7.853820 3.464341 10.531133 7.700267 48 H 6.029487 6.830851 4.169253 11.308416 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754889 2.547283 1.559952 0.000000 15 C 5.827472 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518744 1.506673 2.483359 17 C 7.216371 4.762528 4.810454 3.914174 4.677898 18 C 6.681676 4.355881 4.268418 3.669688 4.344132 19 C 10.416614 8.933518 8.936510 8.922323 9.254537 20 C 7.409504 5.334399 5.286929 4.936466 5.475227 21 C 8.398695 6.367454 6.524057 6.143311 6.765016 22 C 9.285879 7.447342 7.593878 7.342761 7.879337 23 C 9.287203 7.636989 7.628062 7.536794 7.918073 24 C 8.404592 6.804750 6.607463 6.599829 6.859156 25 C 7.419894 5.607591 5.350497 5.236929 5.548534 26 C 3.205171 2.506617 1.523976 2.531176 3.006356 27 C 3.594047 3.568979 2.537009 3.623711 3.675213 28 C 4.222012 4.698986 3.806990 4.768803 4.683467 29 C 4.521129 5.054612 4.348157 5.121301 5.137053 30 C 4.213006 4.367993 3.843130 4.414477 4.679502 31 C 3.557299 3.090508 2.553811 3.112280 3.643269 32 H 3.132580 4.461150 5.181542 6.619170 7.568812 33 H 1.081515 2.856638 3.538437 4.810240 5.840282 34 H 4.351808 2.646196 1.931005 2.508569 3.070562 35 H 4.876038 2.762128 2.165293 1.092967 2.159861 36 H 8.138707 5.719015 5.868391 4.950106 5.679112 37 H 8.633915 6.514784 6.807192 6.304221 7.042338 38 H 10.124759 8.307055 8.553992 8.274182 8.860385 39 H 8.659684 7.269190 6.956567 7.080029 7.201791 40 H 6.866602 5.127119 4.638578 4.612627 4.771421 41 H 3.908486 3.821084 2.739792 3.875014 3.818867 42 H 5.344764 6.099647 5.431096 6.173065 6.106082 43 H 4.865556 5.044485 4.688204 5.085152 5.396688 44 H 2.735432 1.091195 2.189015 2.810153 4.234038 45 H 3.311899 1.091434 2.178565 2.765692 4.189235 46 H 6.002355 4.198433 2.770035 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758572 10.318907 6.777138 27 C 4.886595 7.252283 6.584914 10.595251 7.417063 28 C 6.136644 8.537551 7.934976 11.942424 8.798405 29 C 6.574808 8.974373 8.560385 12.966983 9.573350 30 C 5.854583 8.179594 7.946958 12.749741 9.092332 31 C 4.506719 6.814237 6.585725 11.490156 7.752052 32 H 6.804143 8.042612 7.147516 9.022867 7.256880 33 H 5.687866 7.593071 7.199477 11.312888 8.078844 34 H 2.488029 4.243597 3.227801 7.126639 3.828783 35 H 2.120851 4.259243 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734781 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405600 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776382 4.027543 2.685849 4.597476 2.150748 41 H 4.924711 7.180031 6.336575 9.862508 6.983313 42 H 7.639927 10.041113 9.638479 13.991997 10.646735 43 H 6.488474 8.720477 8.631209 13.624331 9.850673 44 H 3.342562 5.069278 4.941296 9.816929 6.063100 45 H 2.572012 3.923566 3.506239 8.053299 4.429948 46 H 2.756918 4.791077 4.173845 8.553393 5.068240 47 H 2.695010 4.494723 4.395685 9.426628 5.580997 48 H 3.437686 5.711744 5.399020 10.228897 6.520748 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038041 9.086332 9.047951 7.954700 6.739812 27 C 8.738534 9.656449 9.421636 8.214841 7.122587 28 C 10.120450 11.042315 10.789784 9.564613 8.492870 29 C 10.854578 11.875525 11.751698 10.584797 9.432904 30 C 10.305532 11.423900 11.461387 10.390632 9.153051 31 C 8.942643 10.082187 10.175397 9.153638 7.886730 32 H 8.057333 8.513208 8.222643 7.434734 6.917431 33 H 9.090622 10.065550 10.130614 9.236255 8.169395 34 H 5.154210 6.040915 5.872244 4.756065 3.572902 35 H 6.798314 8.069828 8.394564 7.545694 6.169638 36 H 2.924806 4.245394 5.261254 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129244 8.760774 7.498912 6.507927 42 H 11.933858 12.945196 12.795226 11.608940 10.477290 43 H 11.013735 12.184162 12.307326 11.285673 10.016064 44 H 7.009822 8.170640 8.489931 7.733014 6.498093 45 H 5.365360 6.456637 6.741993 6.029505 4.847038 46 H 6.425026 7.410668 7.279910 6.124879 4.893515 47 H 6.780315 7.933978 8.075661 7.110561 5.798323 48 H 7.825461 8.926267 8.915583 7.805019 6.523231 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532170 5.462007 6.242870 7.012820 7.067964 33 H 3.045916 3.541848 3.909861 3.885642 3.429393 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287319 8.326281 9.605117 10.008579 9.167333 37 H 8.326608 9.165919 10.529933 11.148000 10.475229 38 H 10.060322 10.675457 12.061574 12.863411 12.365178 39 H 8.191139 8.269015 9.570602 10.685189 10.631329 40 H 5.930231 6.197190 7.547918 8.539858 8.353074 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918366 4.970057 4.035700 45 H 3.457269 4.471156 5.688348 6.113936 5.417756 46 H 3.347299 3.693911 4.799851 5.516136 5.289569 47 H 4.007518 4.730845 5.656449 5.989888 5.435207 48 H 2.667807 3.178177 3.938529 4.280688 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969840 4.927916 0.000000 35 H 2.796882 7.125157 4.719165 3.514308 0.000000 36 H 7.806047 8.863868 8.517255 5.284332 5.202042 37 H 9.093731 8.522273 9.255449 5.683272 6.805680 38 H 11.009833 9.281915 10.905764 7.064992 8.938923 39 H 9.467046 7.470031 9.522431 5.036772 8.088370 40 H 7.143072 6.522933 7.582649 2.782114 5.628250 41 H 3.371854 5.124217 4.131596 3.185921 4.516426 42 H 3.388285 7.770971 4.647657 6.937098 6.028659 43 H 2.134574 7.861051 3.941257 6.556686 4.534349 44 H 2.800193 5.165190 2.693356 3.631607 2.579424 45 H 4.099314 4.605135 3.798213 2.526676 3.094748 46 H 4.288234 7.320812 6.178266 2.622834 3.062951 47 H 4.441881 8.546474 6.759163 3.892470 2.514694 48 H 3.111373 7.776527 5.647431 3.724587 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304483 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753934 4.298273 4.959764 2.479107 0.000000 41 H 8.256802 8.866050 10.171227 7.448375 5.535019 42 H 11.070793 12.231083 13.937433 11.670303 9.564911 43 H 9.656346 11.097752 13.092242 11.580605 9.260366 44 H 5.955214 7.009399 8.973275 8.261385 6.070375 45 H 4.829198 5.475329 7.278101 6.601169 4.538557 46 H 5.804310 6.860686 8.437846 6.352991 4.008956 47 H 5.388544 6.968593 8.867203 7.527320 5.132943 48 H 6.710730 8.105308 9.917951 8.070463 5.680417 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485550 5.967391 4.507337 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522398 6.479087 6.126367 4.755358 4.377984 47 H 4.895802 6.910309 6.019845 4.914844 4.848755 48 H 3.518343 5.183179 4.621493 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866029722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000002 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1413 158. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3093 1484. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000075 -0.000002870 -0.000001177 2 9 -0.000001028 -0.000001303 -0.000000244 3 9 0.000000943 0.000002829 0.000000932 4 8 0.000000514 0.000000888 0.000000196 5 7 -0.000002259 0.000000826 0.000000825 6 7 -0.000001907 0.000001302 0.000001199 7 7 -0.000003024 0.000002045 0.000001739 8 7 0.000000624 -0.000000939 -0.000000517 9 7 0.000001273 0.000001262 0.000000142 10 6 -0.000002507 0.000002339 0.000001495 11 6 -0.000002331 0.000001130 0.000001084 12 6 -0.000001266 -0.000000275 0.000000221 13 6 -0.000000195 -0.000000102 0.000000186 14 6 0.000000609 -0.000001011 -0.000000577 15 6 0.000001750 -0.000000910 -0.000000850 16 6 0.000000349 -0.000001530 -0.000000702 17 6 0.000000187 -0.000002580 -0.000001096 18 6 0.000000446 -0.000001443 -0.000000760 19 6 0.000001186 0.000000799 0.000000050 20 6 0.000000585 -0.000000880 -0.000000515 21 6 0.000000236 -0.000001365 -0.000000630 22 6 0.000000340 -0.000000809 -0.000000457 23 6 0.000000970 0.000000222 -0.000000168 24 6 0.000001316 0.000000760 -0.000000155 25 6 0.000001257 0.000000119 -0.000000242 26 6 0.000000010 0.000000353 0.000000177 27 6 0.000000612 0.000001391 0.000000368 28 6 0.000000451 0.000001859 0.000000488 29 6 0.000000096 0.000001093 0.000000510 30 6 -0.000000373 0.000000039 0.000000115 31 6 -0.000000596 -0.000000165 -0.000000131 32 1 -0.000002783 0.000002884 0.000001957 33 1 -0.000002545 0.000000805 0.000001047 34 1 0.000000464 0.000000506 0.000000107 35 1 0.000000101 -0.000001726 -0.000000744 36 1 0.000000042 -0.000003227 -0.000001325 37 1 -0.000000244 -0.000002184 -0.000000817 38 1 0.000000076 -0.000001210 -0.000000502 39 1 0.000001828 0.000001545 0.000000145 40 1 0.000001520 0.000000559 -0.000000182 41 1 0.000000837 0.000001975 0.000000613 42 1 0.000000099 0.000001431 0.000000596 43 1 -0.000000826 -0.000000497 0.000000050 44 1 -0.000001866 -0.000000898 0.000000128 45 1 -0.000001484 -0.000000590 0.000000193 46 1 0.000002254 -0.000000204 -0.000000684 47 1 0.000002271 -0.000001609 -0.000001273 48 1 0.000001917 -0.000000634 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003227 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000045 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -3.55D-11 DEPred=-3.54D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.71444746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 0.00000 0.00000 0.00000 0.00000 3.12093 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23919 -0.00000 0.00000 0.00001 0.00001 1.23920 D6 -0.88044 0.00000 0.00000 0.00001 0.00001 -0.88043 D7 -2.97872 0.00000 0.00000 0.00001 0.00001 -2.97871 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 0.00000 0.00000 -0.00000 -0.00000 3.08485 D10 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D12 -3.07936 -0.00000 0.00000 0.00000 0.00000 -3.07935 D13 0.07107 0.00000 0.00000 0.00001 0.00001 0.07108 D14 -1.57113 0.00000 0.00000 0.00001 0.00001 -1.57113 D15 2.57388 0.00000 0.00000 0.00001 0.00001 2.57388 D16 0.52131 0.00000 0.00000 0.00001 0.00001 0.52131 D17 1.49399 -0.00000 0.00000 -0.00000 -0.00000 1.49399 D18 -0.64418 -0.00000 0.00000 -0.00000 -0.00000 -0.64418 D19 -2.69675 -0.00000 0.00000 -0.00000 -0.00000 -2.69675 D20 -0.00317 -0.00000 0.00000 -0.00000 -0.00000 -0.00317 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 0.00000 0.00000 0.00498 D25 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D26 -0.00672 -0.00000 0.00000 0.00000 0.00000 -0.00672 D27 -3.12763 -0.00000 0.00000 -0.00000 -0.00000 -3.12764 D28 0.01259 -0.00000 0.00000 -0.00000 -0.00000 0.01259 D29 3.14125 -0.00000 0.00000 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-0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000025 0.000004 NO Predicted change in Energy=-1.171905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962947 7.948358 6.665662 2 9 0 -2.010531 10.803475 2.889455 3 9 0 2.351604 9.527658 -0.056458 4 8 0 1.107016 8.410748 4.443516 5 7 0 1.133735 11.171717 5.057065 6 7 0 2.183332 10.902738 5.859219 7 7 0 2.699712 12.558054 4.411438 8 7 0 -0.483229 7.355949 6.490839 9 7 0 3.712820 4.223702 12.038444 10 6 0 3.095120 11.758197 5.437177 11 6 0 1.460136 12.154707 4.198902 12 6 0 -0.086828 10.393306 5.138227 13 6 0 -0.044891 9.172981 4.183265 14 6 0 -1.330318 8.308383 4.366555 15 6 0 -1.303906 7.079795 3.447401 16 6 0 -1.463445 7.861277 5.799188 17 6 0 -2.194602 7.256457 8.036327 18 6 0 -0.876035 7.013190 7.769892 19 6 0 2.938063 4.697151 11.319808 20 6 0 0.107406 6.424086 8.696804 21 6 0 -0.143028 6.371312 10.074298 22 6 0 0.779574 5.802836 10.938213 23 6 0 1.975691 5.284851 10.427230 24 6 0 2.242303 5.339589 9.054876 25 6 0 1.310049 5.907158 8.199047 26 6 0 0.061699 9.664239 2.744582 27 6 0 1.175950 9.352373 1.966560 28 6 0 1.266834 9.841263 0.672431 29 6 0 0.287980 10.639847 0.103563 30 6 0 -0.828556 10.956986 0.870736 31 6 0 -0.919289 10.467342 2.162866 32 1 0 4.075985 11.811379 5.887842 33 1 0 0.771361 12.538920 3.458873 34 1 0 0.972249 7.973972 5.304240 35 1 0 -2.195420 8.928837 4.119147 36 1 0 -2.751080 7.052195 8.938971 37 1 0 -1.057101 6.791730 10.479514 38 1 0 0.584334 5.765122 12.003830 39 1 0 3.171204 4.936822 8.667214 40 1 0 1.505644 5.947004 7.133781 41 1 0 1.965959 8.735312 2.374568 42 1 0 0.401525 11.001118 -0.911383 43 1 0 -1.627580 11.577878 0.483153 44 1 0 -0.935389 11.038198 4.904210 45 1 0 -0.170929 10.053459 6.171987 46 1 0 -0.416169 6.479057 3.655995 47 1 0 -2.191941 6.465883 3.611668 48 1 0 -1.283432 7.386398 2.399221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828926 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660079 4.226032 4.800652 0.000000 5 N 5.455313 3.836736 5.507654 2.828445 0.000000 6 N 5.988564 5.139828 6.075722 3.061484 1.348130 7 N 7.641762 5.251796 5.409859 4.442731 2.188846 8 N 2.555487 5.214217 7.457862 2.798752 4.385245 9 N 9.343753 12.639389 13.276728 9.055633 10.181662 10 C 7.261145 5.785331 5.975630 4.018125 2.082180 11 C 6.583459 3.947911 5.079783 3.768521 1.345083 12 C 4.072209 2.987615 5.803452 2.416282 1.449926 13 C 4.022070 2.862900 4.883056 1.405567 2.479442 14 C 2.842708 2.978254 5.882706 2.440697 3.840188 15 C 3.723443 3.830981 5.624217 2.928520 5.027618 16 C 1.734032 4.174012 7.184707 2.957538 4.272599 17 C 1.716917 6.253440 9.556125 5.014116 5.939958 18 C 2.539502 6.282675 8.831305 4.117090 5.356487 19 C 8.188611 11.525911 12.373244 8.026639 9.186814 20 C 3.984471 7.575619 9.554484 4.799635 6.069683 21 C 4.696575 8.646016 10.900363 6.117811 7.060215 22 C 6.071608 9.877934 11.714451 7.006391 7.971087 23 C 6.755281 10.156930 11.315938 6.806663 8.012663 24 C 6.293541 9.271087 10.028373 5.655575 7.157174 25 C 4.977576 7.949336 9.074482 4.518097 6.133411 26 C 5.240954 2.369173 3.620518 2.355908 2.961305 27 C 6.417421 3.620925 2.346378 2.650796 3.586505 28 C 7.575814 4.072120 1.344007 4.036458 4.583976 29 C 7.802166 3.615401 2.349706 4.947212 5.053253 30 C 6.869398 2.344325 3.607781 4.795260 4.628395 31 C 5.549503 1.353413 4.062898 3.679246 3.617656 32 H 8.066876 6.859436 6.597240 4.739740 3.123490 33 H 6.730662 3.327901 4.891055 4.257228 2.134192 34 H 4.164120 4.768045 5.749230 0.974567 3.211347 35 H 2.834639 2.249576 6.202394 3.358529 4.122315 36 H 2.452739 7.156616 10.634051 6.077802 6.865234 37 H 4.417636 8.637831 11.406633 6.613463 7.306642 38 H 6.770949 10.732667 12.756585 8.026884 8.819901 39 H 7.120630 9.728848 9.891914 5.845396 7.487214 40 H 4.918624 7.345958 8.076897 3.669668 5.634598 41 H 6.582318 4.511638 2.585811 2.263553 3.718125 42 H 8.834626 4.505934 2.589361 5.990215 6.015613 43 H 7.292464 2.556685 4.508712 5.761354 5.358217 44 H 4.093998 2.295705 6.139567 3.359635 2.079054 45 H 3.531364 3.836883 6.740414 2.705412 2.048342 46 H 4.207496 4.672276 5.544081 2.582966 5.136755 47 H 3.481245 4.401046 6.593437 3.918877 5.940890 48 H 4.619425 3.527807 4.881479 3.307972 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482098 6.443363 0.000000 9 N 9.226682 11.342796 7.628481 0.000000 10 C 1.319579 1.359508 5.770145 10.036278 0.000000 11 C 2.201611 1.320761 5.661954 11.376899 2.088952 12 C 2.435770 3.602660 3.348467 10.005715 3.475211 13 C 3.281137 4.363901 2.969620 10.015967 4.256208 14 C 4.615675 5.856865 2.477352 10.048669 5.712439 15 C 5.708992 6.853441 3.164220 10.350402 6.722953 16 C 4.749007 6.427864 1.301754 8.885606 6.008124 17 C 6.099301 8.074718 2.308079 7.753205 7.416361 18 C 5.304618 7.403425 1.381215 6.859983 6.612618 19 C 8.300419 10.467864 6.487942 1.157946 9.191756 20 C 5.693828 7.918963 2.466475 5.385839 6.928516 21 C 6.611555 8.855785 3.731812 4.830907 7.810699 22 C 7.333192 9.587424 4.877086 3.508291 8.431457 23 C 7.243652 9.466438 5.082412 2.596086 8.249725 24 C 6.415943 8.595172 4.250708 3.508461 7.417113 25 C 5.585090 7.778918 2.869288 4.832008 6.711860 26 C 3.966884 4.255783 4.433914 11.371279 4.564688 27 C 4.309437 4.309951 5.216099 11.583688 4.638576 28 C 5.373032 4.838829 6.564555 12.912246 5.451612 29 C 6.065398 5.296580 7.223300 13.976332 6.130105 30 C 5.827467 5.248682 6.683732 13.808653 6.073677 31 C 4.845498 4.745979 5.348108 12.568472 5.338811 32 H 2.099662 2.152073 6.403194 9.774182 1.080750 33 H 3.229925 2.150880 6.134330 12.304636 3.150092 34 H 3.217514 4.979461 1.976964 8.180755 4.341038 35 H 5.108582 6.100735 3.321220 10.943531 6.142663 36 H 6.975669 8.973526 3.350934 7.706433 8.281730 37 H 6.981971 9.175276 4.069054 5.637125 8.205602 38 H 8.167504 10.404958 5.836393 3.487779 9.238069 39 H 6.667299 8.741688 4.893226 3.488135 7.547853 40 H 5.161693 7.248651 2.520737 5.647753 6.258983 41 H 4.109475 4.393244 4.984461 10.807250 4.448867 42 H 7.001826 6.003177 8.298370 14.986529 6.937784 43 H 6.624269 5.926012 7.431454 14.701310 6.846807 44 H 3.264477 3.970736 4.034948 10.905984 4.128856 45 H 2.522230 4.196798 2.734184 9.137006 3.756748 46 H 5.583955 6.872671 2.968127 9.612524 6.585672 47 H 6.624212 7.853818 3.464324 10.531104 7.700266 48 H 6.029485 6.830848 4.169243 11.308395 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827471 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956875 2.518743 1.506673 2.483359 17 C 7.216356 4.762512 4.810448 3.914174 4.677905 18 C 6.681681 4.355880 4.268418 3.669687 4.344127 19 C 10.416655 8.933537 8.936516 8.922320 9.254517 20 C 7.409522 5.334407 5.286932 4.936464 5.475216 21 C 8.398694 6.367447 6.524051 6.143308 6.765009 22 C 9.285889 7.447342 7.593875 7.342758 7.879326 23 C 9.287238 7.637005 7.628067 7.536792 7.918055 24 C 8.404647 6.804781 6.607476 6.599827 6.859132 25 C 7.419943 5.607620 5.350511 5.236928 5.548512 26 C 3.205168 2.506618 1.523977 2.531176 3.006357 27 C 3.594049 3.568981 2.537009 3.623710 3.675213 28 C 4.222012 4.698987 3.806990 4.768802 4.683467 29 C 4.521123 5.054613 4.348158 5.121301 5.137055 30 C 4.212995 4.367994 3.843130 4.414478 4.679505 31 C 3.557289 3.090509 2.553811 3.112281 3.643273 32 H 3.132580 4.461150 5.181538 6.619169 7.568809 33 H 1.081515 2.856638 3.538440 4.810238 5.840284 34 H 4.351822 2.646201 1.931006 2.508566 3.070552 35 H 4.876032 2.762129 2.165293 1.092967 2.159861 36 H 8.138686 5.718995 5.868383 4.950106 5.679121 37 H 8.633892 6.514762 6.807178 6.304217 7.042337 38 H 10.124757 8.307047 8.553984 8.274178 8.860377 39 H 8.659759 7.269232 6.956587 7.080028 7.201763 40 H 6.866671 5.127163 4.638602 4.612627 4.771392 41 H 3.908493 3.821085 2.739791 3.875013 3.818864 42 H 5.344758 6.099648 5.431097 6.173065 6.106084 43 H 4.865543 5.044486 4.688204 5.085152 5.396692 44 H 2.735432 1.091195 2.189015 2.810149 4.234036 45 H 3.311900 1.091435 2.178565 2.765693 4.189235 46 H 6.002355 4.198431 2.770033 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239754 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315410 5.195671 4.263911 1.438140 2.789753 24 C 5.539945 4.939429 3.765123 2.454939 2.421185 25 C 4.155740 3.758945 2.487256 3.722055 1.400474 26 C 3.861004 6.236255 5.758571 10.318911 6.777139 27 C 4.886595 7.252280 6.584913 10.595253 7.417063 28 C 6.136644 8.537548 7.934975 11.942426 8.798405 29 C 6.574807 8.974369 8.560384 12.966987 9.573351 30 C 5.854582 8.179590 7.946957 12.749747 9.092334 31 C 4.506718 6.814231 6.585725 11.490163 7.752055 32 H 6.804149 8.042609 7.147533 9.022935 7.256914 33 H 5.687862 7.593052 7.199479 11.312924 8.078858 34 H 2.488027 4.243592 3.227800 7.126642 3.828784 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734784 2.724680 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673666 3.405600 39 H 6.185304 5.879677 4.636446 2.673585 3.405832 40 H 3.776383 4.027540 2.685848 4.597476 2.150748 41 H 4.924710 7.180028 6.336573 9.862507 6.983312 42 H 7.639926 10.041109 9.638478 13.992000 10.646735 43 H 6.488473 8.720472 8.631208 13.624338 9.850675 44 H 3.342552 5.069255 4.941290 9.816945 6.063103 45 H 2.572010 3.923549 3.506239 8.053318 4.429957 46 H 2.756918 4.791084 4.173838 8.553367 5.068225 47 H 2.695010 4.494733 4.395678 9.426600 5.580981 48 H 3.437687 5.711749 5.399015 10.228878 6.520738 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038035 9.086328 9.047955 7.954712 6.739824 27 C 8.738526 9.656443 9.421638 8.214850 7.122597 28 C 10.120443 11.042309 10.789786 9.564622 8.492879 29 C 10.854572 11.875521 11.751701 10.584807 9.432913 30 C 10.305528 11.423897 11.461391 10.390643 9.153061 31 C 8.942639 10.082185 10.175403 9.153650 7.886742 32 H 8.057345 8.513234 8.222703 7.434820 6.917506 33 H 9.090618 10.065556 10.130644 9.236303 8.169437 34 H 5.154203 6.040911 5.872248 4.756078 3.572917 35 H 6.798314 8.069829 8.394565 7.545695 6.169639 36 H 2.924808 4.245396 5.261253 5.280183 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403880 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325993 9.129236 8.760773 7.498921 6.507936 42 H 11.933852 12.945192 12.795228 11.608949 10.477299 43 H 11.013731 12.184161 12.307332 11.285684 10.016074 44 H 7.009812 8.170637 8.489944 7.733040 6.498117 45 H 5.365353 6.456637 6.742010 6.029536 4.847069 46 H 6.425016 7.410653 7.279886 6.124849 4.893487 47 H 6.780308 7.933965 8.075636 7.110526 5.798290 48 H 7.825454 8.926256 8.915566 7.804997 6.523211 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384768 32 H 5.532159 5.461993 6.242851 7.012799 7.067945 33 H 3.045919 3.541860 3.909872 3.885645 3.429387 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743142 4.022332 4.969866 5.021927 4.066187 36 H 7.287314 8.326277 9.605113 10.008575 9.167328 37 H 8.326595 9.165904 10.529919 11.147987 10.475218 38 H 10.060314 10.675446 12.061564 12.863403 12.365172 39 H 8.191157 8.269032 9.570617 10.685205 10.631346 40 H 5.930251 6.197210 7.547935 8.539875 8.353091 41 H 2.150819 1.082289 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746988 3.991184 4.918373 4.970064 4.035706 45 H 3.457270 4.471155 5.688348 6.113937 5.417758 46 H 3.347299 3.693911 4.799852 5.516138 5.289572 47 H 4.007519 4.730845 5.656450 5.989890 5.435212 48 H 2.667810 3.178177 3.938530 4.280691 3.910534 31 32 33 34 35 31 C 0.000000 32 H 6.374530 0.000000 33 H 2.971425 4.165303 0.000000 34 H 4.434303 4.969855 4.927930 0.000000 35 H 2.796881 7.125156 4.719158 3.514306 0.000000 36 H 7.806041 8.863860 8.517230 5.284327 5.202042 37 H 9.093720 8.522259 9.255424 5.683258 6.805679 38 H 11.009828 9.281926 10.905760 7.064983 8.938923 39 H 9.467065 7.470145 9.522497 5.036792 8.088372 40 H 7.143091 6.523030 7.582710 2.782144 5.628252 41 H 3.371854 5.124206 4.131612 3.185919 4.516424 42 H 3.388285 7.770948 4.647660 6.937097 6.028657 43 H 2.134573 7.861032 3.941246 6.556686 4.534347 44 H 2.800197 5.165191 2.693355 3.631610 2.579420 45 H 4.099316 4.605138 3.798213 2.526680 3.094753 46 H 4.288237 7.320808 6.178270 2.622820 3.062951 47 H 4.441885 8.546472 6.759163 3.892459 2.514695 48 H 3.111379 7.776521 5.647435 3.724578 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304491 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294609 4.960210 4.302440 0.000000 40 H 4.753930 4.298273 4.959765 2.479108 0.000000 41 H 8.256798 8.866034 10.171214 7.448391 5.535039 42 H 11.070789 12.231070 13.937424 11.670318 9.564926 43 H 9.656340 11.097742 13.092237 11.580621 9.260382 44 H 5.955186 7.009374 8.973265 8.261422 6.070411 45 H 4.829177 5.475305 7.278093 6.601211 4.538603 46 H 5.804320 6.860683 8.437834 6.352955 4.008919 47 H 5.388558 6.968598 8.867195 7.527277 5.132899 48 H 6.710738 8.105306 9.917943 8.070436 5.680392 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485554 5.967398 4.507341 0.000000 45 H 4.552384 7.169372 6.067002 1.778024 0.000000 46 H 3.522396 6.479089 6.126371 4.755355 4.377980 47 H 4.895800 6.910312 6.019850 4.914841 4.848755 48 H 3.518340 5.183182 4.621500 4.442044 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722452 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864423204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000012 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2202 1116. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000001 -0.000002991 -0.000001247 2 9 -0.000000894 -0.000001324 -0.000000299 3 9 0.000001072 0.000002796 0.000000792 4 8 0.000000287 0.000000747 0.000000252 5 7 -0.000001452 0.000000634 0.000000887 6 7 -0.000002346 0.000001561 0.000000898 7 7 -0.000002656 0.000002320 0.000001440 8 7 0.000000551 -0.000000704 -0.000000470 9 7 0.000001326 0.000001297 0.000000207 10 6 -0.000002655 0.000001920 0.000001893 11 6 -0.000002861 0.000001110 0.000001327 12 6 -0.000001520 -0.000000195 0.000000359 13 6 -0.000000017 0.000000146 -0.000000223 14 6 0.000000412 -0.000001185 -0.000000630 15 6 0.000001917 -0.000000827 -0.000000853 16 6 0.000000601 -0.000001530 -0.000000772 17 6 0.000000152 -0.000002632 -0.000001109 18 6 0.000000493 -0.000001503 -0.000000740 19 6 0.000001054 0.000000817 -0.000000073 20 6 0.000000664 -0.000000907 -0.000000565 21 6 0.000000183 -0.000001461 -0.000000617 22 6 0.000000474 -0.000000933 -0.000000448 23 6 0.000000981 0.000000249 -0.000000204 24 6 0.000001477 0.000000749 0.000000117 25 6 0.000001108 0.000000294 -0.000000244 26 6 -0.000000077 0.000000391 0.000000120 27 6 0.000000283 0.000001495 0.000000567 28 6 0.000000591 0.000001677 0.000000771 29 6 0.000000007 0.000001186 0.000000356 30 6 -0.000000546 0.000000124 0.000000206 31 6 -0.000000332 -0.000000465 0.000000248 32 1 -0.000002715 0.000002940 0.000001913 33 1 -0.000002560 0.000000766 0.000000975 34 1 0.000000542 0.000000587 0.000000082 35 1 0.000000126 -0.000001737 -0.000000725 36 1 0.000000027 -0.000003236 -0.000001330 37 1 -0.000000290 -0.000002274 -0.000000855 38 1 0.000000047 -0.000001278 -0.000000553 39 1 0.000001818 0.000001646 0.000000148 40 1 0.000001522 0.000000619 -0.000000180 41 1 0.000000835 0.000001976 0.000000527 42 1 0.000000098 0.000001466 0.000000512 43 1 -0.000000802 -0.000000456 -0.000000010 44 1 -0.000001774 -0.000000898 0.000000130 45 1 -0.000001427 -0.000000526 0.000000117 46 1 0.000002176 -0.000000211 -0.000000699 47 1 0.000002207 -0.000001632 -0.000001272 48 1 0.000001894 -0.000000608 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003236 RMS 0.000001235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000627 RMS 0.000000122 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= 2.14D-11 DEPred=-1.17D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.46129260D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23767 0.76233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 0.00000 2.18820 R16 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58332 0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61897 0.00000 -0.00000 0.00000 -0.00000 2.61897 R36 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.808726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962957 7.948333 6.665653 2 9 0 -2.010529 10.803483 2.889461 3 9 0 2.351594 9.527655 -0.056464 4 8 0 1.107010 8.410739 4.443510 5 7 0 1.133747 11.171703 5.057067 6 7 0 2.183338 10.902717 5.859226 7 7 0 2.699735 12.558031 4.411448 8 7 0 -0.483231 7.355954 6.490839 9 7 0 3.712832 4.223738 12.038452 10 6 0 3.095134 11.758170 5.437188 11 6 0 1.460157 12.154692 4.198907 12 6 0 -0.086822 10.393302 5.138227 13 6 0 -0.044894 9.172978 4.183263 14 6 0 -1.330325 8.308386 4.366554 15 6 0 -1.303922 7.079801 3.447395 16 6 0 -1.463449 7.861275 5.799186 17 6 0 -2.194610 7.256435 8.036319 18 6 0 -0.876038 7.013185 7.769889 19 6 0 2.938072 4.697179 11.319814 20 6 0 0.107406 6.424089 8.696802 21 6 0 -0.143038 6.371298 10.074294 22 6 0 0.779567 5.802830 10.938211 23 6 0 1.975697 5.284870 10.427233 24 6 0 2.242319 5.339626 9.054882 25 6 0 1.310062 5.907187 8.199051 26 6 0 0.061695 9.664239 2.744581 27 6 0 1.175944 9.352370 1.966556 28 6 0 1.266827 9.841263 0.672428 29 6 0 0.287975 10.639852 0.103563 30 6 0 -0.828558 10.956993 0.870740 31 6 0 -0.919290 10.467347 2.162869 32 1 0 4.075997 11.811346 5.887856 33 1 0 0.771387 12.538908 3.458874 34 1 0 0.972246 7.973968 5.304237 35 1 0 -2.195425 8.928845 4.119151 36 1 0 -2.751089 7.052163 8.938959 37 1 0 -1.057122 6.791695 10.479507 38 1 0 0.584319 5.765102 12.003826 39 1 0 3.171230 4.936879 8.667223 40 1 0 1.505664 5.947046 7.133787 41 1 0 1.965951 8.735305 2.374561 42 1 0 0.401519 11.001125 -0.911382 43 1 0 -1.627580 11.577890 0.483160 44 1 0 -0.935378 11.038202 4.904210 45 1 0 -0.170927 10.053454 6.171987 46 1 0 -0.416187 6.479058 3.655984 47 1 0 -2.191961 6.465894 3.611661 48 1 0 -1.283450 7.386409 2.399216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828936 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660083 4.226031 4.800651 0.000000 5 N 5.455332 3.836741 5.507653 2.828443 0.000000 6 N 5.988578 5.139833 6.075730 3.061485 1.348130 7 N 7.641782 5.251807 5.409863 4.442728 2.188846 8 N 2.555487 5.214213 7.457861 2.798749 4.385232 9 N 9.343754 12.639380 13.276727 9.055630 10.181632 10 C 7.261161 5.785339 5.975639 4.018125 2.082180 11 C 6.583481 3.947921 5.079780 3.768517 1.345083 12 C 4.072229 2.987615 5.803450 2.416283 1.449926 13 C 4.022078 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723430 3.830978 5.624217 2.928521 5.027618 16 C 1.734033 4.174013 7.184707 2.957538 4.272600 17 C 1.716917 6.253445 9.556126 5.014119 5.939969 18 C 2.539502 6.282675 8.831306 4.117091 5.356483 19 C 8.188611 11.525903 12.373243 8.026635 9.186786 20 C 3.984471 7.575615 9.554485 4.799634 6.069670 21 C 4.696575 8.646017 10.900369 6.117817 7.060216 22 C 6.071608 9.877933 11.714456 7.006394 7.971079 23 C 6.755281 10.156923 11.315937 6.806660 8.012638 24 C 6.293542 9.271077 10.028367 5.655565 7.157135 25 C 4.977577 7.949326 9.074476 4.518085 6.133374 26 C 5.240960 2.369173 3.620518 2.355908 2.961307 27 C 6.417424 3.620924 2.346378 2.650796 3.586504 28 C 7.575817 4.072120 1.344007 4.036458 4.583976 29 C 7.802170 3.615401 2.349706 4.947211 5.053256 30 C 6.869405 2.344325 3.607781 4.795260 4.628399 31 C 5.549511 1.353413 4.062899 3.679246 3.617660 32 H 8.066890 6.859444 6.597254 4.739741 3.123490 33 H 6.730686 3.327912 4.891043 4.257221 2.134192 34 H 4.164125 4.768044 5.749231 0.974567 3.211337 35 H 2.834640 2.249576 6.202396 3.358529 4.122315 36 H 2.452739 7.156623 10.634052 6.077806 6.865249 37 H 4.417635 8.637837 11.406644 6.613474 7.306657 38 H 6.770949 10.732668 12.756593 8.026891 8.819902 39 H 7.120631 9.728834 9.891903 5.845380 7.487162 40 H 4.918625 7.345944 8.076885 3.669646 5.634548 41 H 6.582320 4.511638 2.585811 2.263553 3.718123 42 H 8.834630 4.505934 2.589361 5.990215 6.015616 43 H 7.292471 2.556686 4.508712 5.761354 5.358222 44 H 4.094026 2.295704 6.139562 3.359636 2.079054 45 H 3.531384 3.836881 6.740414 2.705415 2.048342 46 H 4.207483 4.672273 5.544081 2.582967 5.136755 47 H 3.481225 4.401041 6.593437 3.918877 5.940890 48 H 4.619414 3.527801 4.881480 3.307973 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482081 6.443348 0.000000 9 N 9.226643 11.342751 7.628481 0.000000 10 C 1.319579 1.359508 5.770128 10.036230 0.000000 11 C 2.201611 1.320761 5.661942 11.376864 2.088952 12 C 2.435770 3.602661 3.348459 10.005698 3.475211 13 C 3.281138 4.363902 2.969617 10.015961 4.256210 14 C 4.615675 5.856866 2.477353 10.048671 5.712439 15 C 5.708993 6.853442 3.164230 10.350419 6.722954 16 C 4.749004 6.427864 1.301753 8.885607 6.008121 17 C 6.099306 8.074728 2.308079 7.753205 7.416367 18 C 5.304609 7.403418 1.381215 6.859983 6.612608 19 C 8.300382 10.467823 6.487942 1.157946 9.191711 20 C 5.693807 7.918944 2.466475 5.385839 6.928494 21 C 6.611550 8.855781 3.731813 4.830907 7.810692 22 C 7.333179 9.587410 4.877087 3.508290 8.431440 23 C 7.243618 9.466402 5.082412 2.596086 8.249685 24 C 6.415892 8.595119 4.250708 3.508462 7.417055 25 C 5.585044 7.778872 2.869288 4.832008 6.711809 26 C 3.966890 4.255788 4.433911 11.371275 4.564695 27 C 4.309443 4.309953 5.216098 11.583685 4.638584 28 C 5.373039 4.838835 6.564554 12.912243 5.451622 29 C 6.065407 5.296590 7.223298 13.976328 6.130117 30 C 5.827475 5.248694 6.683730 13.808647 6.073689 31 C 4.845504 4.745989 5.348106 12.568466 5.338820 32 H 2.099663 2.152073 6.403176 9.774124 1.080750 33 H 3.229925 2.150880 6.134321 12.304605 3.150092 34 H 3.217503 4.979450 1.976962 8.180751 4.341027 35 H 5.108581 6.100739 3.321219 10.943530 6.142664 36 H 6.975678 8.973540 3.350934 7.706434 8.281740 37 H 6.981983 9.175290 4.069055 5.637125 8.205613 38 H 8.167500 10.404954 5.836394 3.487778 9.238062 39 H 6.667233 8.741618 4.893225 3.488135 7.547776 40 H 5.161630 7.248590 2.520735 5.647754 6.258916 41 H 4.109480 4.393243 4.984461 10.807249 4.448872 42 H 7.001835 6.003188 8.298369 14.986526 6.937797 43 H 6.624277 5.926026 7.431453 14.701303 6.846819 44 H 3.264476 3.970736 4.034944 10.905970 4.128856 45 H 2.522228 4.196797 2.734174 9.136990 3.756747 46 H 5.583957 6.872672 2.968139 9.612546 6.585674 47 H 6.624212 7.853819 3.464337 10.531127 7.700267 48 H 6.029487 6.830850 4.169251 11.308412 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827471 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956878 2.518744 1.506673 2.483359 17 C 7.216368 4.762524 4.810453 3.914174 4.677900 18 C 6.681677 4.355880 4.268418 3.669688 4.344131 19 C 10.416623 8.933522 8.936510 8.922323 9.254533 20 C 7.409508 5.334401 5.286929 4.936465 5.475225 21 C 8.398694 6.367451 6.524055 6.143310 6.765015 22 C 9.285881 7.447341 7.593877 7.342761 7.879335 23 C 9.287210 7.636992 7.628062 7.536793 7.918070 24 C 8.404605 6.804757 6.607465 6.599828 6.859151 25 C 7.419905 5.607598 5.350500 5.236929 5.548529 26 C 3.205170 2.506618 1.523976 2.531176 3.006356 27 C 3.594047 3.568980 2.537009 3.623710 3.675213 28 C 4.222011 4.698986 3.806990 4.768802 4.683467 29 C 4.521127 5.054612 4.348157 5.121301 5.137053 30 C 4.213003 4.367994 3.843130 4.414478 4.679502 31 C 3.557296 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181541 6.619170 7.568811 33 H 1.081515 2.856638 3.538438 4.810239 5.840282 34 H 4.351811 2.646197 1.931005 2.508568 3.070560 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138703 5.719011 5.868389 4.950106 5.679114 37 H 8.633908 6.514777 6.807188 6.304219 7.042338 38 H 10.124757 8.307052 8.553989 8.274181 8.860384 39 H 8.659702 7.269200 6.956571 7.080028 7.201785 40 H 6.866619 5.127130 4.638584 4.612628 4.771414 41 H 3.908487 3.821084 2.739792 3.875014 3.818866 42 H 5.344762 6.099647 5.431096 6.173065 6.106082 43 H 4.865552 5.044486 4.688204 5.085152 5.396688 44 H 2.735432 1.091195 2.189015 2.810151 4.234037 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002354 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861004 6.236258 5.758572 10.318907 6.777138 27 C 4.886595 7.252282 6.584914 10.595250 7.417063 28 C 6.136644 8.537550 7.934976 11.942423 8.798404 29 C 6.574808 8.974372 8.560385 12.966983 9.573350 30 C 5.854583 8.179594 7.946958 12.749742 9.092332 31 C 4.506719 6.814236 6.585725 11.490157 7.752053 32 H 6.804145 8.042613 7.147520 9.022882 7.256888 33 H 5.687865 7.593067 7.199478 11.312896 8.078847 34 H 2.488028 4.243595 3.227801 7.126639 3.828782 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734782 2.724680 4.588539 2.160855 38 H 6.861841 5.068297 4.649363 2.673666 3.405600 39 H 6.185304 5.879678 4.636446 2.673585 3.405832 40 H 3.776383 4.027542 2.685849 4.597476 2.150748 41 H 4.924710 7.180030 6.336574 9.862506 6.983312 42 H 7.639927 10.041112 9.638479 13.991997 10.646735 43 H 6.488474 8.720476 8.631209 13.624332 9.850673 44 H 3.342560 5.069273 4.941295 9.816932 6.063100 45 H 2.572012 3.923563 3.506239 8.053302 4.429949 46 H 2.756918 4.791079 4.173843 8.553387 5.068237 47 H 2.695010 4.494725 4.395683 9.426622 5.580994 48 H 3.437686 5.711745 5.399019 10.228893 6.520746 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038039 9.086330 9.047951 7.954703 6.739815 27 C 8.738531 9.656446 9.421636 8.214842 7.122589 28 C 10.120448 11.042313 10.789784 9.564614 8.492872 29 C 10.854576 11.875523 11.751698 10.584799 9.432906 30 C 10.305530 11.423898 11.461387 10.390634 9.153053 31 C 8.942641 10.082186 10.175398 9.153640 7.886733 32 H 8.057335 8.513213 8.222657 7.434755 6.917450 33 H 9.090620 10.065551 10.130620 9.236266 8.169405 34 H 5.154208 6.040914 5.872244 4.756068 3.572905 35 H 6.798313 8.069828 8.394564 7.545694 6.169638 36 H 2.924807 4.245395 5.261254 5.280184 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325999 9.129241 8.760773 7.498914 6.507929 42 H 11.933856 12.945194 12.795226 11.608941 10.477292 43 H 11.013734 12.184161 12.307327 11.285675 10.016067 44 H 7.009819 8.170638 8.489933 7.733020 6.498099 45 H 5.365357 6.456636 6.741996 6.029512 4.847046 46 H 6.425024 7.410665 7.279905 6.124872 4.893509 47 H 6.780314 7.933975 8.075655 7.110553 5.798315 48 H 7.825459 8.926265 8.915580 7.805014 6.523226 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462003 6.242865 7.012814 7.067958 33 H 3.045916 3.541851 3.909864 3.885642 3.429391 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022333 4.969868 5.021929 4.066188 36 H 7.287318 8.326280 9.605116 10.008578 9.167332 37 H 8.326605 9.165914 10.529929 11.147996 10.475226 38 H 10.060319 10.675453 12.061570 12.863408 12.365175 39 H 8.191143 8.269019 9.570605 10.685192 10.631332 40 H 5.930236 6.197195 7.547922 8.539862 8.353079 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471156 5.688348 6.113937 5.417756 46 H 3.347298 3.693910 4.799851 5.516135 5.289569 47 H 4.007518 4.730845 5.656449 5.989888 5.435209 48 H 2.667808 3.178178 3.938529 4.280688 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374540 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969844 4.927919 0.000000 35 H 2.796882 7.125157 4.719163 3.514307 0.000000 36 H 7.806046 8.863868 8.517249 5.284331 5.202042 37 H 9.093728 8.522269 9.255441 5.683268 6.805679 38 H 11.009831 9.281916 10.905762 7.064989 8.938922 39 H 9.467051 7.470059 9.522447 5.036776 8.088370 40 H 7.143077 6.522957 7.582664 2.782122 5.628251 41 H 3.371854 5.124214 4.131600 3.185920 4.516426 42 H 3.388285 7.770965 4.647657 6.937098 6.028659 43 H 2.134573 7.861046 3.941254 6.556686 4.534349 44 H 2.800194 5.165190 2.693356 3.631608 2.579422 45 H 4.099315 4.605136 3.798213 2.526677 3.094749 46 H 4.288234 7.320811 6.178267 2.622831 3.062951 47 H 4.441882 8.546474 6.759163 3.892467 2.514694 48 H 3.111374 7.776525 5.647431 3.724585 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304486 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294611 4.960210 4.302439 0.000000 40 H 4.753933 4.298273 4.959765 2.479108 0.000000 41 H 8.256801 8.866045 10.171222 7.448378 5.535024 42 H 11.070792 12.231079 13.937429 11.670306 9.564914 43 H 9.656346 11.097749 13.092240 11.580608 9.260370 44 H 5.955208 7.009392 8.973271 8.261394 6.070384 45 H 4.829194 5.475322 7.278098 6.601179 4.538569 46 H 5.804312 6.860686 8.437844 6.352983 4.008948 47 H 5.388547 6.968594 8.867201 7.527310 5.132933 48 H 6.710732 8.105308 9.917949 8.070457 5.680412 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967393 4.507338 0.000000 45 H 4.552385 7.169371 6.067000 1.778024 0.000000 46 H 3.522397 6.479087 6.126367 4.755357 4.377983 47 H 4.895801 6.910309 6.019846 4.914843 4.848755 48 H 3.518342 5.183179 4.621494 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865977934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000011 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3483 3337. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000106 -0.000002848 -0.000001179 2 9 -0.000000985 -0.000001323 -0.000000280 3 9 0.000001007 0.000002826 0.000000878 4 8 0.000000441 0.000000858 0.000000248 5 7 -0.000002054 0.000000654 0.000000860 6 7 -0.000001972 0.000001400 0.000001159 7 7 -0.000002873 0.000002070 0.000001725 8 7 0.000000575 -0.000000970 -0.000000583 9 7 0.000001266 0.000001242 0.000000142 10 6 -0.000002602 0.000002272 0.000001532 11 6 -0.000002427 0.000001258 0.000001146 12 6 -0.000001383 -0.000000293 0.000000242 13 6 -0.000000119 -0.000000051 -0.000000002 14 6 0.000000519 -0.000001107 -0.000000586 15 6 0.000001800 -0.000000865 -0.000000854 16 6 0.000000409 -0.000001493 -0.000000739 17 6 0.000000159 -0.000002538 -0.000001076 18 6 0.000000447 -0.000001470 -0.000000714 19 6 0.000001216 0.000000794 0.000000081 20 6 0.000000634 -0.000000889 -0.000000507 21 6 0.000000229 -0.000001341 -0.000000635 22 6 0.000000355 -0.000000785 -0.000000434 23 6 0.000000945 0.000000226 -0.000000183 24 6 0.000001356 0.000000699 -0.000000132 25 6 0.000001186 0.000000156 -0.000000264 26 6 -0.000000023 0.000000384 0.000000133 27 6 0.000000467 0.000001444 0.000000489 28 6 0.000000529 0.000001781 0.000000589 29 6 0.000000048 0.000001140 0.000000430 30 6 -0.000000470 0.000000062 0.000000163 31 6 -0.000000466 -0.000000295 0.000000027 32 1 -0.000002793 0.000002893 0.000001937 33 1 -0.000002582 0.000000796 0.000001006 34 1 0.000000484 0.000000540 0.000000083 35 1 0.000000123 -0.000001741 -0.000000735 36 1 0.000000049 -0.000003211 -0.000001324 37 1 -0.000000227 -0.000002173 -0.000000826 38 1 0.000000088 -0.000001201 -0.000000506 39 1 0.000001812 0.000001523 0.000000139 40 1 0.000001503 0.000000541 -0.000000182 41 1 0.000000839 0.000001991 0.000000583 42 1 0.000000099 0.000001442 0.000000553 43 1 -0.000000826 -0.000000492 0.000000020 44 1 -0.000001841 -0.000000891 0.000000133 45 1 -0.000001449 -0.000000558 0.000000184 46 1 0.000002231 -0.000000207 -0.000000690 47 1 0.000002260 -0.000001615 -0.000001276 48 1 0.000001911 -0.000000635 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003211 RMS 0.000001223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000076 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= 8.19D-12 DEPred=-4.81D-11 R=-1.70D-01 Trust test=-1.70D-01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.41476009D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60836 0.39164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 -0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 -0.00000 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3.13979 0.00000 -0.00000 0.00000 0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 3.13038 -0.00000 -0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.183474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962952 7.948346 6.665657 2 9 0 -2.010530 10.803479 2.889458 3 9 0 2.351597 9.527656 -0.056463 4 8 0 1.107012 8.410743 4.443512 5 7 0 1.133743 11.171709 5.057066 6 7 0 2.183335 10.902725 5.859225 7 7 0 2.699727 12.558040 4.411446 8 7 0 -0.483229 7.355953 6.490839 9 7 0 3.712826 4.223721 12.038449 10 6 0 3.095129 11.758181 5.437186 11 6 0 1.460149 12.154698 4.198906 12 6 0 -0.086825 10.393304 5.138226 13 6 0 -0.044893 9.172979 4.183263 14 6 0 -1.330322 8.308384 4.366554 15 6 0 -1.303915 7.079798 3.447398 16 6 0 -1.463447 7.861276 5.799186 17 6 0 -2.194606 7.256446 8.036323 18 6 0 -0.876036 7.013188 7.769890 19 6 0 2.938068 4.697166 11.319811 20 6 0 0.107406 6.424089 8.696803 21 6 0 -0.143035 6.371302 10.074296 22 6 0 0.779569 5.802830 10.938212 23 6 0 1.975694 5.284862 10.427232 24 6 0 2.242314 5.339613 9.054880 25 6 0 1.310058 5.907178 8.199050 26 6 0 0.061696 9.664239 2.744581 27 6 0 1.175946 9.352371 1.966556 28 6 0 1.266828 9.841263 0.672428 29 6 0 0.287975 10.639849 0.103562 30 6 0 -0.828558 10.956989 0.870737 31 6 0 -0.919290 10.467344 2.162867 32 1 0 4.075991 11.811358 5.887854 33 1 0 0.771378 12.538914 3.458874 34 1 0 0.972248 7.973970 5.304238 35 1 0 -2.195423 8.928841 4.119149 36 1 0 -2.751084 7.052180 8.938965 37 1 0 -1.057115 6.791706 10.479510 38 1 0 0.584323 5.765106 12.003827 39 1 0 3.171221 4.936859 8.667220 40 1 0 1.505658 5.947033 7.133785 41 1 0 1.965954 8.735308 2.374562 42 1 0 0.401519 11.001121 -0.911384 43 1 0 -1.627582 11.577884 0.483156 44 1 0 -0.935382 11.038201 4.904209 45 1 0 -0.170929 10.053457 6.171986 46 1 0 -0.416179 6.479057 3.655989 47 1 0 -2.191952 6.465889 3.611664 48 1 0 -1.283441 7.386403 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828931 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660081 4.226031 4.800652 0.000000 5 N 5.455323 3.836740 5.507655 2.828444 0.000000 6 N 5.988569 5.139832 6.075729 3.061484 1.348130 7 N 7.641772 5.251805 5.409865 4.442729 2.188846 8 N 2.555487 5.214214 7.457862 2.798750 4.385237 9 N 9.343753 12.639385 13.276730 9.055633 10.181645 10 C 7.261152 5.785337 5.975639 4.018125 2.082180 11 C 6.583471 3.947919 5.079783 3.768519 1.345083 12 C 4.072220 2.987615 5.803451 2.416282 1.449926 13 C 4.022074 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723436 3.830979 5.624217 2.928520 5.027618 16 C 1.734033 4.174012 7.184707 2.957538 4.272599 17 C 1.716917 6.253442 9.556126 5.014118 5.939963 18 C 2.539502 6.282674 8.831306 4.117091 5.356484 19 C 8.188611 11.525907 12.373245 8.026638 9.186798 20 C 3.984471 7.575617 9.554485 4.799635 6.069674 21 C 4.696575 8.646018 10.900368 6.117816 7.060217 22 C 6.071608 9.877934 11.714456 7.006394 7.971084 23 C 6.755281 10.156926 11.315939 6.806663 8.012648 24 C 6.293541 9.271081 10.028371 5.655570 7.157149 25 C 4.977577 7.949329 9.074479 4.518090 6.133387 26 C 5.240957 2.369173 3.620518 2.355908 2.961307 27 C 6.417423 3.620924 2.346378 2.650796 3.586505 28 C 7.575815 4.072120 1.344007 4.036458 4.583977 29 C 7.802168 3.615401 2.349706 4.947212 5.053257 30 C 6.869401 2.344325 3.607781 4.795260 4.628399 31 C 5.549507 1.353413 4.062899 3.679246 3.617660 32 H 8.066881 6.859442 6.597252 4.739741 3.123490 33 H 6.730676 3.327910 4.891049 4.257224 2.134192 34 H 4.164123 4.768044 5.749231 0.974567 3.211340 35 H 2.834639 2.249576 6.202395 3.358529 4.122316 36 H 2.452739 7.156619 10.634052 6.077804 6.865241 37 H 4.417635 8.637836 11.406641 6.613471 7.306653 38 H 6.770949 10.732669 12.756592 8.026890 8.819904 39 H 7.120631 9.728839 9.891908 5.845386 7.487181 40 H 4.918625 7.345948 8.076889 3.669654 5.634565 41 H 6.582319 4.511638 2.585811 2.263553 3.718124 42 H 8.834628 4.505935 2.589361 5.990215 6.015617 43 H 7.292467 2.556686 4.508712 5.761354 5.358222 44 H 4.094014 2.295704 6.139564 3.359635 2.079054 45 H 3.531373 3.836881 6.740414 2.705414 2.048341 46 H 4.207489 4.672275 5.544082 2.582967 5.136755 47 H 3.481234 4.401043 6.593437 3.918877 5.940890 48 H 4.619420 3.527804 4.881479 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482086 6.443353 0.000000 9 N 9.226659 11.342769 7.628481 0.000000 10 C 1.319579 1.359508 5.770134 10.036249 0.000000 11 C 2.201611 1.320761 5.661947 11.376879 2.088952 12 C 2.435770 3.602660 3.348462 10.005707 3.475211 13 C 3.281138 4.363902 2.969618 10.015965 4.256210 14 C 4.615675 5.856866 2.477353 10.048670 5.712439 15 C 5.708992 6.853443 3.164226 10.350412 6.722954 16 C 4.749003 6.427863 1.301753 8.885607 6.008121 17 C 6.099301 8.074721 2.308079 7.753205 7.416361 18 C 5.304610 7.403419 1.381215 6.859983 6.612610 19 C 8.300397 10.467839 6.487942 1.157946 9.191728 20 C 5.693814 7.918950 2.466475 5.385839 6.928501 21 C 6.611552 8.855783 3.731813 4.830907 7.810694 22 C 7.333185 9.587416 4.877087 3.508290 8.431447 23 C 7.243631 9.466416 5.082412 2.596086 8.249700 24 C 6.415910 8.595138 4.250708 3.508462 7.417076 25 C 5.585059 7.778888 2.869288 4.832008 6.711826 26 C 3.966889 4.255788 4.433913 11.371278 4.564694 27 C 4.309443 4.309955 5.216099 11.583688 4.638583 28 C 5.373038 4.838836 6.564554 12.912246 5.451621 29 C 6.065406 5.296590 7.223299 13.976331 6.130116 30 C 5.827474 5.248693 6.683731 13.808651 6.073688 31 C 4.845503 4.745988 5.348107 12.568470 5.338819 32 H 2.099663 2.152073 6.403181 9.774147 1.080750 33 H 3.229925 2.150880 6.134325 12.304619 3.150092 34 H 3.217506 4.979454 1.976963 8.180754 4.341030 35 H 5.108581 6.100739 3.321220 10.943531 6.142664 36 H 6.975671 8.973531 3.350934 7.706433 8.281732 37 H 6.981979 9.175286 4.069056 5.637125 8.205609 38 H 8.167503 10.404957 5.836394 3.487778 9.238066 39 H 6.667257 8.741643 4.893225 3.488135 7.547803 40 H 5.161650 7.248610 2.520735 5.647754 6.258938 41 H 4.109480 4.393245 4.984461 10.807251 4.448872 42 H 7.001834 6.003189 8.298369 14.986529 6.937796 43 H 6.624276 5.926024 7.431453 14.701307 6.846818 44 H 3.264476 3.970736 4.034946 10.905978 4.128856 45 H 2.522228 4.196797 2.734178 9.136999 3.756747 46 H 5.583956 6.872673 2.968133 9.612536 6.585673 47 H 6.624212 7.853819 3.464332 10.531117 7.700266 48 H 6.029486 6.830850 4.169248 11.308404 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827472 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956877 2.518744 1.506673 2.483359 17 C 7.216362 4.762518 4.810451 3.914174 4.677902 18 C 6.681678 4.355880 4.268418 3.669687 4.344130 19 C 10.416637 8.933530 8.936514 8.922322 9.254526 20 C 7.409513 5.334404 5.286931 4.936465 5.475221 21 C 8.398695 6.367452 6.524055 6.143309 6.765012 22 C 9.285885 7.447343 7.593878 7.342760 7.879331 23 C 9.287222 7.636999 7.628065 7.536793 7.918063 24 C 8.404621 6.804767 6.607470 6.599828 6.859143 25 C 7.419919 5.607606 5.350504 5.236929 5.548522 26 C 3.205171 2.506618 1.523976 2.531176 3.006356 27 C 3.594050 3.568980 2.537009 3.623710 3.675213 28 C 4.222014 4.698987 3.806990 4.768802 4.683467 29 C 4.521129 5.054612 4.348157 5.121301 5.137054 30 C 4.213003 4.367994 3.843130 4.414477 4.679504 31 C 3.557296 3.090508 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181540 6.619169 7.568810 33 H 1.081515 2.856638 3.538439 4.810240 5.840285 34 H 4.351815 2.646199 1.931005 2.508567 3.070557 35 H 4.876036 2.762129 2.165293 1.092967 2.159861 36 H 8.138694 5.719003 5.868387 4.950106 5.679117 37 H 8.633904 6.514774 6.807186 6.304219 7.042337 38 H 10.124759 8.307053 8.553989 8.274180 8.860381 39 H 8.659723 7.269212 6.956577 7.080028 7.201776 40 H 6.866636 5.127141 4.638590 4.612627 4.771405 41 H 3.908490 3.821084 2.739792 3.875014 3.818865 42 H 5.344764 6.099648 5.431097 6.173065 6.106083 43 H 4.865552 5.044486 4.688204 5.085152 5.396690 44 H 2.735432 1.091195 2.189015 2.810151 4.234037 45 H 3.311899 1.091434 2.178565 2.765692 4.189235 46 H 6.002356 4.198432 2.770034 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861004 6.236257 5.758572 10.318910 6.777139 27 C 4.886595 7.252281 6.584914 10.595253 7.417064 28 C 6.136644 8.537549 7.934976 11.942426 8.798405 29 C 6.574807 8.974370 8.560385 12.966986 9.573351 30 C 5.854582 8.179592 7.946957 12.749745 9.092333 31 C 4.506719 6.814233 6.585725 11.490160 7.752054 32 H 6.804145 8.042607 7.147522 9.022902 7.256896 33 H 5.687864 7.593060 7.199478 11.312908 8.078852 34 H 2.488028 4.243594 3.227801 7.126641 3.828783 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734782 2.724680 4.588539 2.160855 38 H 6.861841 5.068297 4.649363 2.673666 3.405600 39 H 6.185304 5.879678 4.636446 2.673585 3.405832 40 H 3.776383 4.027542 2.685849 4.597476 2.150748 41 H 4.924710 7.180029 6.336574 9.862509 6.983313 42 H 7.639926 10.041111 9.638479 13.992000 10.646736 43 H 6.488473 8.720474 8.631208 13.624335 9.850674 44 H 3.342557 5.069265 4.941294 9.816939 6.063102 45 H 2.572010 3.923555 3.506238 8.053311 4.429953 46 H 2.756918 4.791081 4.173841 8.553378 5.068231 47 H 2.695010 4.494729 4.395682 9.426613 5.580989 48 H 3.437687 5.711747 5.399017 10.228886 6.520742 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038039 9.086331 9.047954 7.954707 6.739818 27 C 8.738531 9.656446 9.421638 8.214846 7.122592 28 C 10.120447 11.042313 10.789786 9.564618 8.492875 29 C 10.854575 11.875524 11.751700 10.584802 9.432909 30 C 10.305530 11.423899 11.461390 10.390638 9.153056 31 C 8.942641 10.082187 10.175401 9.153644 7.886736 32 H 8.057338 8.513221 8.222674 7.434778 6.917468 33 H 9.090621 10.065555 10.130630 9.236280 8.169417 34 H 5.154207 6.040914 5.872247 4.756072 3.572910 35 H 6.798314 8.069829 8.394565 7.545695 6.169638 36 H 2.924806 4.245395 5.261253 5.280184 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325999 9.129240 8.760774 7.498917 6.507932 42 H 11.933856 12.945195 12.795228 11.608945 10.477295 43 H 11.013734 12.184162 12.307330 11.285679 10.016069 44 H 7.009819 8.170640 8.489939 7.733028 6.498106 45 H 5.365358 6.456639 6.742003 6.029522 4.847055 46 H 6.425020 7.410659 7.279896 6.124862 4.893500 47 H 6.780311 7.933971 8.075647 7.110542 5.798305 48 H 7.825457 8.926261 8.915573 7.805007 6.523220 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532166 5.462001 6.242863 7.012812 7.067957 33 H 3.045919 3.541856 3.909869 3.885646 3.429393 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969867 5.021928 4.066188 36 H 7.287316 8.326279 9.605115 10.008576 9.167330 37 H 8.326603 9.165912 10.529927 11.147994 10.475225 38 H 10.060319 10.675453 12.061570 12.863408 12.365176 39 H 8.191149 8.269024 9.570610 10.685197 10.631338 40 H 5.930241 6.197200 7.547926 8.539866 8.353083 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991181 4.918369 4.970060 4.035703 45 H 3.457270 4.471155 5.688348 6.113937 5.417756 46 H 3.347299 3.693911 4.799852 5.516137 5.289571 47 H 4.007518 4.730845 5.656449 5.989889 5.435209 48 H 2.667809 3.178177 3.938529 4.280689 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374538 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969847 4.927923 0.000000 35 H 2.796881 7.125157 4.719163 3.514307 0.000000 36 H 7.806043 8.863860 8.517240 5.284329 5.202042 37 H 9.093726 8.522265 9.255437 5.683265 6.805680 38 H 11.009831 9.281920 10.905764 7.064988 8.938924 39 H 9.467056 7.470089 9.522465 5.036782 8.088371 40 H 7.143081 6.522980 7.582680 2.782129 5.628251 41 H 3.371854 5.124213 4.131605 3.185920 4.516425 42 H 3.388285 7.770963 4.647662 6.937098 6.028657 43 H 2.134573 7.861044 3.941254 6.556686 4.534348 44 H 2.800195 5.165191 2.693355 3.631609 2.579423 45 H 4.099315 4.605137 3.798212 2.526678 3.094750 46 H 4.288236 7.320810 6.178270 2.622827 3.062951 47 H 4.441883 8.546473 6.759164 3.892464 2.514694 48 H 3.111376 7.776524 5.647435 3.724581 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304486 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294611 4.960210 4.302439 0.000000 40 H 4.753933 4.298273 4.959765 2.479108 0.000000 41 H 8.256800 8.866043 10.171221 7.448384 5.535029 42 H 11.070791 12.231077 13.937429 11.670311 9.564918 43 H 9.656342 11.097748 13.092240 11.580613 9.260374 44 H 5.955199 7.009388 8.973272 8.261405 6.070394 45 H 4.829185 5.475318 7.278099 6.601192 4.538581 46 H 5.804316 6.860684 8.437839 6.352972 4.008936 47 H 5.388553 6.968595 8.867198 7.527297 5.132920 48 H 6.710735 8.105307 9.917946 8.070448 5.680403 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507339 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522397 6.479089 6.126369 4.755357 4.377982 47 H 4.895801 6.910310 6.019847 4.914842 4.848755 48 H 3.518341 5.183181 4.621497 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864806310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3270. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2946 2739. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 0.000000093 -0.000002974 -0.000001225 2 9 -0.000000999 -0.000001301 -0.000000244 3 9 0.000000970 0.000002807 0.000000892 4 8 0.000000437 0.000000819 0.000000189 5 7 -0.000002234 0.000000765 0.000000779 6 7 -0.000001768 0.000001250 0.000001334 7 7 -0.000003036 0.000001914 0.000001793 8 7 0.000000655 -0.000000777 -0.000000514 9 7 0.000001275 0.000001336 0.000000143 10 6 -0.000002617 0.000002400 0.000001400 11 6 -0.000002138 0.000001422 0.000000991 12 6 -0.000001544 -0.000000381 0.000000299 13 6 -0.000000073 -0.000000057 0.000000066 14 6 0.000000530 -0.000001085 -0.000000546 15 6 0.000001825 -0.000000871 -0.000000842 16 6 0.000000359 -0.000001479 -0.000000781 17 6 0.000000173 -0.000002646 -0.000001156 18 6 0.000000415 -0.000001494 -0.000000597 19 6 0.000001372 0.000000624 0.000000225 20 6 0.000000636 -0.000000904 -0.000000520 21 6 0.000000191 -0.000001427 -0.000000694 22 6 0.000000218 -0.000000793 -0.000000404 23 6 0.000000873 0.000000303 -0.000000257 24 6 0.000001427 0.000000792 -0.000000234 25 6 0.000001144 0.000000240 -0.000000241 26 6 -0.000000019 0.000000377 0.000000223 27 6 0.000000547 0.000001406 0.000000371 28 6 0.000000485 0.000001814 0.000000569 29 6 0.000000065 0.000001118 0.000000487 30 6 -0.000000400 0.000000083 0.000000107 31 6 -0.000000541 -0.000000216 -0.000000032 32 1 -0.000002830 0.000002863 0.000001936 33 1 -0.000002588 0.000000743 0.000001041 34 1 0.000000486 0.000000552 0.000000099 35 1 0.000000112 -0.000001716 -0.000000738 36 1 0.000000048 -0.000003244 -0.000001350 37 1 -0.000000250 -0.000002247 -0.000000838 38 1 0.000000080 -0.000001259 -0.000000502 39 1 0.000001862 0.000001590 0.000000163 40 1 0.000001530 0.000000589 -0.000000171 41 1 0.000000839 0.000001958 0.000000585 42 1 0.000000097 0.000001443 0.000000582 43 1 -0.000000804 -0.000000478 0.000000038 44 1 -0.000001823 -0.000000859 0.000000119 45 1 -0.000001450 -0.000000562 0.000000205 46 1 0.000002217 -0.000000208 -0.000000696 47 1 0.000002246 -0.000001612 -0.000001272 48 1 0.000001905 -0.000000614 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003244 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000085 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= -1.50D-11 DEPred=-1.18D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.45340410D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47868 0.52132 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 -0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R37 2.64569 0.00000 -0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 -0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 -0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 0.00000 -0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 0.00000 -0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 0.00000 -0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 -0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 -0.00000 0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 -0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89979 0.00000 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2.07380 0.00000 0.00000 -0.00000 0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 -0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 -0.00000 -0.00000 0.00000 -0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 -0.00000 -0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 -0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 -0.00000 0.00000 0.00000 2.07847 A82 2.05551 0.00000 0.00000 -0.00000 0.00000 2.05551 A83 2.14914 -0.00000 -0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 -0.00000 0.00000 0.00000 3.14160 A85 3.14189 -0.00000 -0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12093 -0.00000 -0.00000 0.00000 -0.00000 3.12093 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 -0.00000 0.00000 0.00000 -3.11270 D5 1.23920 0.00000 -0.00000 -0.00000 -0.00000 1.23920 D6 -0.88044 -0.00000 -0.00000 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0.00000 0.00000 0.00498 D25 3.13729 0.00000 0.00000 -0.00000 -0.00000 3.13729 D26 -0.00672 0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12763 0.00000 0.00000 -0.00000 -0.00000 -3.12763 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D30 0.94912 -0.00000 -0.00000 0.00000 0.00000 0.94912 D31 3.07602 -0.00000 -0.00000 0.00000 0.00000 3.07602 D32 -1.09153 0.00000 -0.00000 0.00000 0.00000 -1.09153 D33 3.06957 -0.00000 -0.00000 0.00000 -0.00000 3.06957 D34 -1.08672 -0.00000 -0.00000 0.00000 0.00000 -1.08672 D35 1.02891 -0.00000 -0.00000 0.00000 0.00000 1.02891 D36 -1.10848 0.00000 -0.00000 0.00000 0.00000 -1.10848 D37 1.01842 0.00000 -0.00000 0.00000 0.00000 1.01842 D38 3.13405 0.00000 -0.00000 0.00000 0.00000 3.13405 D39 -1.01037 0.00000 -0.00000 0.00000 -0.00000 -1.01037 D40 1.11268 -0.00000 -0.00000 0.00000 -0.00000 1.11268 D41 -3.10571 0.00000 -0.00000 0.00000 -0.00000 -3.10571 D42 -3.12585 0.00000 -0.00000 0.00000 -0.00000 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-0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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=-3.895701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962956 7.948335 6.665653 2 9 0 -2.010529 10.803482 2.889461 3 9 0 2.351596 9.527658 -0.056463 4 8 0 1.107011 8.410739 4.443510 5 7 0 1.133745 11.171704 5.057068 6 7 0 2.183338 10.902718 5.859224 7 7 0 2.699730 12.558035 4.411448 8 7 0 -0.483231 7.355952 6.490838 9 7 0 3.712831 4.223737 12.038452 10 6 0 3.095132 11.758173 5.437186 11 6 0 1.460152 12.154695 4.198909 12 6 0 -0.086823 10.393300 5.138228 13 6 0 -0.044893 9.172977 4.183263 14 6 0 -1.330324 8.308384 4.366553 15 6 0 -1.303919 7.079799 3.447394 16 6 0 -1.463449 7.861273 5.799184 17 6 0 -2.194609 7.256436 8.036319 18 6 0 -0.876038 7.013184 7.769888 19 6 0 2.938071 4.697178 11.319814 20 6 0 0.107405 6.424088 8.696802 21 6 0 -0.143034 6.371307 10.074295 22 6 0 0.779571 5.802838 10.938212 23 6 0 1.975696 5.284869 10.427233 24 6 0 2.242314 5.339615 9.054880 25 6 0 1.310057 5.907176 8.199050 26 6 0 0.061696 9.664239 2.744581 27 6 0 1.175945 9.352371 1.966556 28 6 0 1.266828 9.841265 0.672429 29 6 0 0.287976 10.639854 0.103564 30 6 0 -0.828557 10.956994 0.870741 31 6 0 -0.919290 10.467347 2.162869 32 1 0 4.075995 11.811349 5.887852 33 1 0 0.771380 12.538912 3.458879 34 1 0 0.972247 7.973967 5.304236 35 1 0 -2.195424 8.928842 4.119149 36 1 0 -2.751088 7.052166 8.938959 37 1 0 -1.057114 6.791712 10.479508 38 1 0 0.584326 5.765119 12.003828 39 1 0 3.171222 4.936861 8.667221 40 1 0 1.505656 5.947028 7.133784 41 1 0 1.965952 8.735306 2.374561 42 1 0 0.401520 11.001128 -0.911380 43 1 0 -1.627580 11.577890 0.483161 44 1 0 -0.935380 11.038199 4.904212 45 1 0 -0.170928 10.053452 6.171988 46 1 0 -0.416184 6.479057 3.655984 47 1 0 -2.191957 6.465891 3.611660 48 1 0 -1.283446 7.386407 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828934 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660083 4.226031 4.800652 0.000000 5 N 5.455329 3.836739 5.507653 2.828444 0.000000 6 N 5.988576 5.139831 6.075727 3.061484 1.348130 7 N 7.641779 5.251803 5.409862 4.442729 2.188846 8 N 2.555487 5.214213 7.457862 2.798749 4.385233 9 N 9.343754 12.639380 13.276728 9.055630 10.181634 10 C 7.261159 5.785336 5.975636 4.018125 2.082180 11 C 6.583477 3.947918 5.079782 3.768519 1.345083 12 C 4.072226 2.987615 5.803451 2.416283 1.449926 13 C 4.022077 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978254 5.882706 2.440696 3.840188 15 C 3.723432 3.830979 5.624217 2.928521 5.027618 16 C 1.734033 4.174012 7.184707 2.957538 4.272599 17 C 1.716917 6.253444 9.556126 5.014119 5.939966 18 C 2.539502 6.282674 8.831306 4.117091 5.356483 19 C 8.188611 11.525903 12.373244 8.026636 9.186788 20 C 3.984471 7.575615 9.554485 4.799634 6.069670 21 C 4.696575 8.646014 10.900367 6.117813 7.060209 22 C 6.071608 9.877929 11.714454 7.006392 7.971074 23 C 6.755281 10.156923 11.315938 6.806660 8.012639 24 C 6.293541 9.271079 10.028371 5.655568 7.157143 25 C 4.977577 7.949329 9.074480 4.518090 6.133383 26 C 5.240959 2.369173 3.620518 2.355908 2.961306 27 C 6.417424 3.620924 2.346378 2.650796 3.586504 28 C 7.575816 4.072120 1.344007 4.036458 4.583976 29 C 7.802169 3.615401 2.349706 4.947211 5.053255 30 C 6.869403 2.344325 3.607781 4.795260 4.628398 31 C 5.549509 1.353413 4.062899 3.679246 3.617659 32 H 8.066888 6.859441 6.597248 4.739740 3.123490 33 H 6.730681 3.327908 4.891049 4.257224 2.134192 34 H 4.164124 4.768044 5.749231 0.974567 3.211339 35 H 2.834639 2.249576 6.202396 3.358529 4.122315 36 H 2.452739 7.156621 10.634052 6.077805 6.865246 37 H 4.417635 8.637830 11.406639 6.613469 7.306645 38 H 6.770949 10.732663 12.756589 8.026887 8.819892 39 H 7.120631 9.728838 9.891909 5.845386 7.487175 40 H 4.918624 7.345950 8.076892 3.669655 5.634564 41 H 6.582320 4.511638 2.585811 2.263553 3.718124 42 H 8.834630 4.505935 2.589361 5.990215 6.015615 43 H 7.292470 2.556686 4.508712 5.761354 5.358220 44 H 4.094020 2.295704 6.139563 3.359636 2.079054 45 H 3.531380 3.836881 6.740414 2.705414 2.048342 46 H 4.207486 4.672275 5.544081 2.582967 5.136755 47 H 3.481228 4.401043 6.593437 3.918877 5.940890 48 H 4.619416 3.527803 4.881480 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482083 6.443351 0.000000 9 N 9.226646 11.342755 7.628481 0.000000 10 C 1.319579 1.359508 5.770131 10.036234 0.000000 11 C 2.201611 1.320761 5.661944 11.376867 2.088952 12 C 2.435770 3.602661 3.348459 10.005698 3.475211 13 C 3.281137 4.363902 2.969617 10.015961 4.256209 14 C 4.615675 5.856866 2.477353 10.048671 5.712439 15 C 5.708992 6.853442 3.164228 10.350418 6.722954 16 C 4.749005 6.427864 1.301753 8.885607 6.008122 17 C 6.099306 8.074725 2.308079 7.753205 7.416366 18 C 5.304610 7.403418 1.381215 6.859983 6.612610 19 C 8.300384 10.467827 6.487942 1.157946 9.191715 20 C 5.693809 7.918946 2.466475 5.385839 6.928497 21 C 6.611544 8.855775 3.731812 4.830907 7.810687 22 C 7.333175 9.587406 4.877086 3.508291 8.431437 23 C 7.243621 9.466406 5.082412 2.596087 8.249689 24 C 6.415902 8.595131 4.250708 3.508462 7.417068 25 C 5.585055 7.778884 2.869289 4.832008 6.711821 26 C 3.966887 4.255787 4.433912 11.371275 4.564692 27 C 4.309441 4.309953 5.216098 11.583685 4.638581 28 C 5.373036 4.838833 6.564554 12.912244 5.451618 29 C 6.065403 5.296587 7.223299 13.976328 6.130113 30 C 5.827472 5.248690 6.683731 13.808647 6.073685 31 C 4.845502 4.745986 5.348106 12.568466 5.338817 32 H 2.099662 2.152073 6.403179 9.774130 1.080750 33 H 3.229925 2.150880 6.134322 12.304607 3.150092 34 H 3.217504 4.979453 1.976963 8.180751 4.341029 35 H 5.108581 6.100738 3.321219 10.943530 6.142663 36 H 6.975677 8.973537 3.350934 7.706434 8.281739 37 H 6.981972 9.175278 4.069054 5.637125 8.205602 38 H 8.167491 10.404945 5.836393 3.487779 9.238053 39 H 6.667249 8.741636 4.893226 3.488135 7.547796 40 H 5.161649 7.248610 2.520737 5.647754 6.258937 41 H 4.109478 4.393244 4.984461 10.807249 4.448870 42 H 7.001832 6.003185 8.298369 14.986526 6.937792 43 H 6.624274 5.926021 7.431453 14.701303 6.846815 44 H 3.264477 3.970735 4.034943 10.905969 4.128856 45 H 2.522229 4.196797 2.734174 9.136989 3.756747 46 H 5.583955 6.872672 2.968137 9.612544 6.585673 47 H 6.624212 7.853819 3.464335 10.531125 7.700266 48 H 6.029485 6.830849 4.169250 11.308410 6.893007 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827472 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956877 2.518744 1.506673 2.483359 17 C 7.216365 4.762521 4.810452 3.914174 4.677901 18 C 6.681677 4.355879 4.268418 3.669687 4.344131 19 C 10.416626 8.933521 8.936510 8.922322 9.254532 20 C 7.409508 5.334399 5.286929 4.936465 5.475224 21 C 8.398687 6.367445 6.524052 6.143309 6.765015 22 C 9.285875 7.447335 7.593874 7.342759 7.879335 23 C 9.287213 7.636991 7.628062 7.536793 7.918068 24 C 8.404615 6.804762 6.607468 6.599829 6.859148 25 C 7.419915 5.607603 5.350503 5.236930 5.548526 26 C 3.205170 2.506618 1.523976 2.531176 3.006356 27 C 3.594049 3.568980 2.537009 3.623710 3.675213 28 C 4.222012 4.698986 3.806990 4.768802 4.683467 29 C 4.521126 5.054612 4.348157 5.121301 5.137054 30 C 4.213001 4.367993 3.843130 4.414478 4.679504 31 C 3.557294 3.090508 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181540 6.619169 7.568810 33 H 1.081515 2.856638 3.538439 4.810239 5.840284 34 H 4.351814 2.646198 1.931005 2.508568 3.070559 35 H 4.876035 2.762128 2.165293 1.092967 2.159861 36 H 8.138699 5.719007 5.868388 4.950106 5.679115 37 H 8.633895 6.514766 6.807182 6.304217 7.042339 38 H 10.124748 8.307043 8.553985 8.274179 8.860385 39 H 8.659717 7.269208 6.956576 7.080030 7.201782 40 H 6.866636 5.127141 4.638591 4.612629 4.771410 41 H 3.908490 3.821084 2.739792 3.875014 3.818865 42 H 5.344761 6.099647 5.431097 6.173065 6.106083 43 H 4.865549 5.044485 4.688204 5.085152 5.396690 44 H 2.735432 1.091195 2.189015 2.810151 4.234037 45 H 3.311900 1.091435 2.178565 2.765692 4.189235 46 H 6.002355 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024196 2.501918 3.721187 1.401068 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454940 2.421185 25 C 4.155741 3.758945 2.487256 3.722056 1.400473 26 C 3.861004 6.236258 5.758571 10.318907 6.777138 27 C 4.886595 7.252282 6.584914 10.595251 7.417063 28 C 6.136644 8.537550 7.934976 11.942424 8.798404 29 C 6.574807 8.974371 8.560385 12.966984 9.573350 30 C 5.854583 8.179593 7.946957 12.749742 9.092332 31 C 4.506719 6.814235 6.585725 11.490157 7.752052 32 H 6.804146 8.042613 7.147522 9.022888 7.256892 33 H 5.687864 7.593063 7.199477 11.312898 8.078848 34 H 2.488029 4.243595 3.227801 7.126639 3.828783 35 H 2.120851 4.259244 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818143 2.734783 2.724680 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673666 3.405600 39 H 6.185304 5.879678 4.636446 2.673585 3.405832 40 H 3.776384 4.027540 2.685848 4.597476 2.150748 41 H 4.924710 7.180030 6.336574 9.862507 6.983313 42 H 7.639927 10.041112 9.638479 13.991997 10.646735 43 H 6.488474 8.720475 8.631208 13.624332 9.850673 44 H 3.342557 5.069268 4.941292 9.816930 6.063098 45 H 2.572011 3.923559 3.506237 8.053301 4.429948 46 H 2.756918 4.791080 4.173843 8.553386 5.068236 47 H 2.695010 4.494727 4.395683 9.426620 5.580993 48 H 3.437686 5.711746 5.399018 10.228892 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038036 9.086328 9.047951 7.954706 6.739818 27 C 8.738528 9.656444 9.421636 8.214846 7.122593 28 C 10.120445 11.042310 10.789784 9.564618 8.492876 29 C 10.854573 11.875521 11.751698 10.584802 9.432909 30 C 10.305527 11.423896 11.461387 10.390637 9.153057 31 C 8.942638 10.082183 10.175398 9.153643 7.886736 32 H 8.057330 8.513210 8.222662 7.434769 6.917464 33 H 9.090613 10.065545 10.130621 9.236274 8.169414 34 H 5.154205 6.040911 5.872245 4.756071 3.572910 35 H 6.798312 8.069827 8.394564 7.545695 6.169639 36 H 2.924808 4.245396 5.261253 5.280183 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325997 9.129238 8.760773 7.498917 6.507933 42 H 11.933853 12.945192 12.795226 11.608945 10.477295 43 H 11.013730 12.184158 12.307327 11.285678 10.016069 44 H 7.009812 8.170632 8.489931 7.733023 6.498103 45 H 5.365350 6.456629 6.741995 6.029516 4.847050 46 H 6.425024 7.410665 7.279903 6.124869 4.893506 47 H 6.780316 7.933977 8.075654 7.110549 5.798310 48 H 7.825459 8.926264 8.915578 7.805012 6.523224 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532164 5.461999 6.242859 7.012808 7.067953 33 H 3.045919 3.541856 3.909868 3.885645 3.429391 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969868 5.021928 4.066188 36 H 7.287317 8.326280 9.605115 10.008578 9.167331 37 H 8.326599 9.165909 10.529923 11.147990 10.475220 38 H 10.060315 10.675449 12.061566 12.863404 12.365171 39 H 8.191149 8.269025 9.570611 10.685198 10.631338 40 H 5.930243 6.197202 7.547929 8.539869 8.353085 41 H 2.150819 1.082289 2.146898 3.405926 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918369 4.970060 4.035702 45 H 3.457270 4.471156 5.688348 6.113937 5.417756 46 H 3.347299 3.693911 4.799852 5.516137 5.289571 47 H 4.007518 4.730845 5.656449 5.989889 5.435210 48 H 2.667809 3.178177 3.938530 4.280690 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374536 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969845 4.927922 0.000000 35 H 2.796881 7.125156 4.719162 3.514307 0.000000 36 H 7.806045 8.863867 8.517244 5.284331 5.202042 37 H 9.093722 8.522258 9.255428 5.683263 6.805677 38 H 11.009826 9.281908 10.905752 7.064986 8.938921 39 H 9.467056 7.470080 9.522461 5.036782 8.088372 40 H 7.143083 6.522979 7.582680 2.782131 5.628253 41 H 3.371854 5.124211 4.131606 3.185920 4.516425 42 H 3.388285 7.770958 4.647660 6.937098 6.028658 43 H 2.134573 7.861041 3.941252 6.556686 4.534349 44 H 2.800194 5.165191 2.693355 3.631608 2.579422 45 H 4.099315 4.605137 3.798212 2.526677 3.094750 46 H 4.288236 7.320810 6.178269 2.622829 3.062951 47 H 4.441883 8.546473 6.759164 3.892466 2.514694 48 H 3.111376 7.776523 5.647434 3.724583 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304490 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294610 4.960210 4.302440 0.000000 40 H 4.753931 4.298273 4.959765 2.479108 0.000000 41 H 8.256801 8.866040 10.171219 7.448384 5.535032 42 H 11.070792 12.231073 13.937425 11.670312 9.564921 43 H 9.656344 11.097743 13.092235 11.580614 9.260376 44 H 5.955203 7.009380 8.973262 8.261401 6.070393 45 H 4.829190 5.475309 7.278089 6.601186 4.538580 46 H 5.804314 6.860687 8.437845 6.352979 4.008942 47 H 5.388549 6.968599 8.867204 7.527304 5.132925 48 H 6.710733 8.105308 9.917950 8.070454 5.680408 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507338 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522397 6.479088 6.126369 4.755357 4.377982 47 H 4.895801 6.910310 6.019848 4.914842 4.848755 48 H 3.518341 5.183181 4.621497 4.442043 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866176816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000012 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1286 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1109 590. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000054 -0.000002884 -0.000001199 2 9 -0.000000966 -0.000001327 -0.000000280 3 9 0.000001017 0.000002817 0.000000867 4 8 0.000000400 0.000000835 0.000000230 5 7 -0.000001847 0.000000741 0.000000821 6 7 -0.000002140 0.000001439 0.000001078 7 7 -0.000002854 0.000002194 0.000001579 8 7 0.000000592 -0.000000892 -0.000000526 9 7 0.000001318 0.000001222 0.000000197 10 6 -0.000002588 0.000002136 0.000001701 11 6 -0.000002596 0.000001101 0.000001196 12 6 -0.000001389 -0.000000229 0.000000288 13 6 -0.000000083 0.000000008 -0.000000022 14 6 0.000000496 -0.000001135 -0.000000608 15 6 0.000001827 -0.000000860 -0.000000856 16 6 0.000000443 -0.000001512 -0.000000721 17 6 0.000000180 -0.000002551 -0.000001104 18 6 0.000000456 -0.000001482 -0.000000740 19 6 0.000000960 0.000000941 -0.000000163 20 6 0.000000635 -0.000000879 -0.000000571 21 6 0.000000225 -0.000001401 -0.000000577 22 6 0.000000506 -0.000000919 -0.000000475 23 6 0.000001025 0.000000191 -0.000000137 24 6 0.000001385 0.000000733 0.000000091 25 6 0.000001218 0.000000189 -0.000000243 26 6 -0.000000042 0.000000378 0.000000154 27 6 0.000000448 0.000001458 0.000000476 28 6 0.000000520 0.000001774 0.000000620 29 6 0.000000042 0.000001133 0.000000433 30 6 -0.000000466 0.000000070 0.000000159 31 6 -0.000000454 -0.000000317 0.000000056 32 1 -0.000002740 0.000002915 0.000001948 33 1 -0.000002546 0.000000778 0.000001018 34 1 0.000000499 0.000000545 0.000000095 35 1 0.000000116 -0.000001737 -0.000000738 36 1 0.000000032 -0.000003224 -0.000001320 37 1 -0.000000277 -0.000002220 -0.000000834 38 1 0.000000053 -0.000001242 -0.000000549 39 1 0.000001800 0.000001594 0.000000139 40 1 0.000001519 0.000000589 -0.000000187 41 1 0.000000841 0.000001983 0.000000573 42 1 0.000000096 0.000001443 0.000000552 43 1 -0.000000818 -0.000000486 0.000000017 44 1 -0.000001817 -0.000000905 0.000000144 45 1 -0.000001449 -0.000000551 0.000000146 46 1 0.000002220 -0.000000210 -0.000000690 47 1 0.000002245 -0.000001620 -0.000001274 48 1 0.000001907 -0.000000625 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003224 RMS 0.000001227 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 0.000000035 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= -1.59D-11 DEPred=-3.90D-12 R= 4.09D+00 Trust test= 4.09D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.34370772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.874404D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962948 7.948362 6.665666 2 9 0 -2.010533 10.803475 2.889453 3 9 0 2.351598 9.527649 -0.056463 4 8 0 1.107013 8.410749 4.443515 5 7 0 1.133743 11.171715 5.057061 6 7 0 2.183331 10.902738 5.859227 7 7 0 2.699729 12.558042 4.411438 8 7 0 -0.483228 7.355957 6.490843 9 7 0 3.712821 4.223697 12.038442 10 6 0 3.095126 11.758191 5.437187 11 6 0 1.460153 12.154698 4.198894 12 6 0 -0.086825 10.393311 5.138223 13 6 0 -0.044893 9.172983 4.183264 14 6 0 -1.330321 8.308388 4.366558 15 6 0 -1.303914 7.079799 3.447405 16 6 0 -1.463445 7.861284 5.799192 17 6 0 -2.194602 7.256460 8.036330 18 6 0 -0.876034 7.013195 7.769895 19 6 0 2.938064 4.697149 11.319807 20 6 0 0.107407 6.424090 8.696806 21 6 0 -0.143042 6.371282 10.074296 22 6 0 0.779561 5.802803 10.938210 23 6 0 1.975693 5.284851 10.427230 24 6 0 2.242321 5.339624 9.054881 25 6 0 1.310066 5.907195 8.199053 26 6 0 0.061696 9.664238 2.744580 27 6 0 1.175946 9.352369 1.966557 28 6 0 1.266828 9.841256 0.672427 29 6 0 0.287974 10.639839 0.103557 30 6 0 -0.828560 10.956980 0.870732 31 6 0 -0.919292 10.467339 2.162863 32 1 0 4.075986 11.811373 5.887859 33 1 0 0.771386 12.538906 3.458855 34 1 0 0.972248 7.973977 5.304242 35 1 0 -2.195423 8.928844 4.119152 36 1 0 -2.751080 7.052199 8.938974 37 1 0 -1.057128 6.791671 10.479511 38 1 0 0.584308 5.765062 12.003823 39 1 0 3.171233 4.936883 8.667220 40 1 0 1.505673 5.947067 7.133790 41 1 0 1.965955 8.735309 2.374565 42 1 0 0.401517 11.001107 -0.911389 43 1 0 -1.627585 11.577872 0.483148 44 1 0 -0.935383 11.038208 4.904203 45 1 0 -0.170930 10.053468 6.171984 46 1 0 -0.416178 6.479059 3.655997 47 1 0 -2.191951 6.465891 3.611673 48 1 0 -1.283441 7.386402 2.399225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828928 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660079 4.226031 4.800652 0.000000 5 N 5.455317 3.836742 5.507654 2.828442 0.000000 6 N 5.988561 5.139835 6.075736 3.061488 1.348130 7 N 7.641767 5.251810 5.409863 4.442726 2.188846 8 N 2.555487 5.214216 7.457862 2.798751 4.385241 9 N 9.343754 12.639393 13.276729 9.055636 10.181664 10 C 7.261144 5.785342 5.975645 4.018127 2.082180 11 C 6.583468 3.947923 5.079776 3.768514 1.345083 12 C 4.072215 2.987616 5.803450 2.416282 1.449926 13 C 4.022072 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978252 5.882707 2.440696 3.840188 15 C 3.723439 3.830977 5.624218 2.928521 5.027618 16 C 1.734033 4.174011 7.184707 2.957537 4.272598 17 C 1.716917 6.253442 9.556125 5.014116 5.939962 18 C 2.539502 6.282677 8.831306 4.117091 5.356488 19 C 8.188612 11.525914 12.373245 8.026641 9.186815 20 C 3.984472 7.575621 9.554485 4.799636 6.069683 21 C 4.696575 8.646030 10.900374 6.117823 7.060240 22 C 6.071608 9.877947 11.714461 7.006402 7.971109 23 C 6.755281 10.156933 11.315938 6.806665 8.012663 24 C 6.293543 9.271080 10.028363 5.655565 7.157150 25 C 4.977578 7.949326 9.074471 4.518084 6.133382 26 C 5.240955 2.369173 3.620518 2.355908 2.961307 27 C 6.417422 3.620924 2.346378 2.650796 3.586505 28 C 7.575814 4.072120 1.344007 4.036458 4.583977 29 C 7.802167 3.615401 2.349706 4.947212 5.053258 30 C 6.869400 2.344325 3.607781 4.795260 4.628401 31 C 5.549505 1.353413 4.062899 3.679246 3.617662 32 H 8.066873 6.859447 6.597263 4.739744 3.123489 33 H 6.730674 3.327914 4.891033 4.257215 2.134192 34 H 4.164120 4.768044 5.749231 0.974567 3.211340 35 H 2.834638 2.249575 6.202397 3.358529 4.122316 36 H 2.452738 7.156618 10.634051 6.077802 6.865239 37 H 4.417635 8.637854 11.406653 6.613484 7.306686 38 H 6.770949 10.732686 12.756601 8.026901 8.819937 39 H 7.120632 9.728833 9.891894 5.845377 7.487173 40 H 4.918627 7.345937 8.076874 3.669637 5.634544 41 H 6.582318 4.511638 2.585811 2.263554 3.718123 42 H 8.834627 4.505934 2.589362 5.990215 6.015618 43 H 7.292466 2.556686 4.508712 5.761354 5.358225 44 H 4.094010 2.295706 6.139563 3.359636 2.079055 45 H 3.531367 3.836881 6.740414 2.705414 2.048341 46 H 4.207492 4.672273 5.544082 2.582968 5.136755 47 H 3.481239 4.401040 6.593438 3.918877 5.940890 48 H 4.619422 3.527800 4.881480 3.307972 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482091 6.443356 0.000000 9 N 9.226680 11.342789 7.628482 0.000000 10 C 1.319579 1.359508 5.770137 10.036270 0.000000 11 C 2.201611 1.320761 5.661950 11.376897 2.088952 12 C 2.435769 3.602661 3.348468 10.005722 3.475211 13 C 3.281141 4.363901 2.969621 10.015971 4.256212 14 C 4.615676 5.856866 2.477353 10.048671 5.712440 15 C 5.708996 6.853442 3.164223 10.350404 6.722956 16 C 4.749002 6.427863 1.301753 8.885607 6.008120 17 C 6.099296 8.074719 2.308079 7.753205 7.416357 18 C 5.304612 7.403421 1.381215 6.859983 6.612611 19 C 8.300415 10.467856 6.487942 1.157947 9.191747 20 C 5.693821 7.918957 2.466475 5.385839 6.928507 21 C 6.611575 8.855807 3.731816 4.830907 7.810718 22 C 7.333210 9.587443 4.877089 3.508290 8.431474 23 C 7.243647 9.466430 5.082412 2.596086 8.249715 24 C 6.415911 8.595135 4.250706 3.508462 7.417074 25 C 5.585054 7.778879 2.869285 4.832008 6.711818 26 C 3.966894 4.255789 4.433914 11.371283 4.564698 27 C 4.309449 4.309953 5.216099 11.583690 4.638588 28 C 5.373045 4.838836 6.564555 12.912248 5.451628 29 C 6.065412 5.296593 7.223300 13.976334 6.130124 30 C 5.827479 5.248697 6.683732 13.808656 6.073694 31 C 4.845508 4.745992 5.348108 12.568476 5.338824 32 H 2.099663 2.152073 6.403184 9.774169 1.080750 33 H 3.229925 2.150881 6.134327 12.304635 3.150092 34 H 3.217510 4.979452 1.976963 8.180757 4.341032 35 H 5.108582 6.100740 3.321220 10.943532 6.142665 36 H 6.975665 8.973528 3.350934 7.706435 8.281726 37 H 6.982010 9.175321 4.069060 5.637124 8.205642 38 H 8.167537 10.404994 5.836397 3.487778 9.238102 39 H 6.667249 8.741629 4.893222 3.488135 7.547792 40 H 5.161629 7.248584 2.520730 5.647753 6.258913 41 H 4.109485 4.393241 4.984461 10.807252 4.448875 42 H 7.001841 6.003192 8.298370 14.986532 6.937804 43 H 6.624282 5.926031 7.431455 14.701314 6.846825 44 H 3.264475 3.970737 4.034953 10.905994 4.128855 45 H 2.522225 4.196797 2.734185 9.137017 3.756745 46 H 5.583960 6.872671 2.968130 9.612526 6.585676 47 H 6.624214 7.853819 3.464328 10.531106 7.700268 48 H 6.029490 6.830850 4.169245 11.308397 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550130 0.000000 14 C 4.754888 2.547283 1.559952 0.000000 15 C 5.827470 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956877 2.518743 1.506673 2.483359 17 C 7.216362 4.762518 4.810450 3.914174 4.677903 18 C 6.681681 4.355885 4.268420 3.669687 4.344128 19 C 10.416653 8.933544 8.936519 8.922322 9.254519 20 C 7.409520 5.334412 5.286934 4.936465 5.475217 21 C 8.398719 6.367472 6.524066 6.143312 6.765007 22 C 9.285911 7.447365 7.593888 7.342763 7.879324 23 C 9.287235 7.637012 7.628070 7.536793 7.918057 24 C 8.404619 6.804769 6.607468 6.599825 6.859138 25 C 7.419912 5.607604 5.350500 5.236926 5.548518 26 C 3.205168 2.506618 1.523976 2.531176 3.006356 27 C 3.594043 3.568980 2.537009 3.623711 3.675213 28 C 4.222008 4.698986 3.806990 4.768802 4.683467 29 C 4.521126 5.054612 4.348157 5.121301 5.137052 30 C 4.213004 4.367994 3.843130 4.414477 4.679502 31 C 3.557297 3.090509 2.553811 3.112280 3.643269 32 H 3.132580 4.461150 5.181543 6.619171 7.568814 33 H 1.081515 2.856638 3.538434 4.810237 5.840279 34 H 4.351812 2.646200 1.931006 2.508567 3.070556 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138693 5.719002 5.868386 4.950106 5.679118 37 H 8.633939 6.514803 6.807202 6.304225 7.042332 38 H 10.124795 8.307080 8.554003 8.274184 8.860373 39 H 8.659710 7.269208 6.956571 7.080024 7.201771 40 H 6.866612 5.127127 4.638577 4.612621 4.771404 41 H 3.908482 3.821084 2.739792 3.875014 3.818867 42 H 5.344762 6.099648 5.431096 6.173065 6.106082 43 H 4.865555 5.044486 4.688204 5.085151 5.396688 44 H 2.735435 1.091195 2.189015 2.810152 4.234038 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002352 4.198432 2.770035 2.164948 1.092005 47 H 6.785663 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239752 2.812236 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155738 3.758948 2.487256 3.722055 1.400473 26 C 3.861004 6.236256 5.758573 10.318914 6.777141 27 C 4.886595 7.252281 6.584914 10.595255 7.417064 28 C 6.136644 8.537549 7.934976 11.942427 8.798405 29 C 6.574807 8.974370 8.560385 12.966989 9.573352 30 C 5.854582 8.179592 7.946959 12.749750 9.092335 31 C 4.506718 6.814233 6.585726 11.490166 7.752057 32 H 6.804143 8.042602 7.147522 9.022922 7.256901 33 H 5.687864 7.593062 7.199482 11.312923 8.078859 34 H 2.488026 4.243592 3.227800 7.126644 3.828784 35 H 2.120851 4.259243 4.328790 9.803538 5.703660 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818148 2.734777 2.724681 4.588539 2.160856 38 H 6.861843 5.068294 4.649363 2.673665 3.405601 39 H 6.185301 5.879681 4.636446 2.673585 3.405832 40 H 3.776379 4.027546 2.685849 4.597475 2.150748 41 H 4.924710 7.180029 6.336573 9.862509 6.983313 42 H 7.639926 10.041110 9.638479 13.992002 10.646736 43 H 6.488473 8.720474 8.631210 13.624341 9.850677 44 H 3.342559 5.069267 4.941300 9.816954 6.063112 45 H 2.572010 3.923555 3.506244 8.053327 4.429964 46 H 2.756918 4.791081 4.173838 8.553369 5.068226 47 H 2.695010 4.494730 4.395679 9.426602 5.580983 48 H 3.437686 5.711747 5.399015 10.228880 6.520739 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038048 9.086340 9.047957 7.954703 6.739813 27 C 8.738538 9.656454 9.421639 8.214841 7.122585 28 C 10.120455 11.042320 10.789787 9.564612 8.492868 29 C 10.854584 11.875533 11.751703 10.584797 9.432902 30 C 10.305541 11.423910 11.461394 10.390635 9.153051 31 C 8.942652 10.082198 10.175406 9.153642 7.886732 32 H 8.057360 8.513248 8.222689 7.434776 6.917460 33 H 9.090645 10.065580 10.130643 9.236277 8.169409 34 H 5.154214 6.040921 5.872249 4.756069 3.572904 35 H 6.798319 8.069833 8.394566 7.545693 6.169636 36 H 2.924802 4.245393 5.261255 5.280189 4.283856 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129246 8.760774 7.498911 6.507924 42 H 11.933864 12.945203 12.795230 11.608939 10.477288 43 H 11.013745 12.184174 12.307335 11.285676 10.016065 44 H 7.009841 8.170663 8.489953 7.733031 6.498105 45 H 5.365381 6.456663 6.742019 6.029527 4.847054 46 H 6.425012 7.410650 7.279888 6.124856 4.893496 47 H 6.780301 7.933959 8.075638 7.110538 5.798303 48 H 7.825452 8.926255 8.915567 7.805002 6.523216 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532172 5.462009 6.242873 7.012822 7.067965 33 H 3.045910 3.541842 3.909854 3.885636 3.429388 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969868 5.021928 4.066188 36 H 7.287315 8.326278 9.605114 10.008576 9.167329 37 H 8.326618 9.165925 10.529940 11.148009 10.475241 38 H 10.060332 10.675464 12.061581 12.863421 12.365191 39 H 8.191140 8.269013 9.570598 10.685187 10.631329 40 H 5.930227 6.197185 7.547911 8.539852 8.353070 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991181 4.918369 4.970060 4.035703 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347299 3.693911 4.799851 5.516136 5.289569 47 H 4.007518 4.730845 5.656449 5.989887 5.435207 48 H 2.667808 3.178178 3.938529 4.280688 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434302 4.969850 4.927918 0.000000 35 H 2.796881 7.125158 4.719163 3.514306 0.000000 36 H 7.806043 8.863852 8.517242 5.284328 5.202041 37 H 9.093743 8.522297 9.255473 5.683276 6.805688 38 H 11.009846 9.281957 10.905799 7.064998 8.938929 39 H 9.467048 7.470077 9.522452 5.036775 8.088367 40 H 7.143069 6.522956 7.582656 2.782113 5.628245 41 H 3.371854 5.124220 4.131590 3.185920 4.516426 42 H 3.388285 7.770974 4.647652 6.937097 6.028658 43 H 2.134573 7.861052 3.941254 6.556686 4.534348 44 H 2.800195 5.165190 2.693359 3.631610 2.579423 45 H 4.099315 4.605134 3.798214 2.526680 3.094749 46 H 4.288234 7.320814 6.178262 2.622826 3.062951 47 H 4.441881 8.546476 6.759160 3.892463 2.514694 48 H 3.111374 7.776529 5.647427 3.724581 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304474 0.000000 38 H 4.709016 2.464096 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753940 4.298274 4.959764 2.479107 0.000000 41 H 8.256799 8.866053 10.171230 7.448372 5.535013 42 H 11.070790 12.231092 13.937442 11.670300 9.564904 43 H 9.656342 11.097766 13.092257 11.580605 9.260362 44 H 5.955199 7.009419 8.973301 8.261402 6.070381 45 H 4.829184 5.475349 7.278129 6.601189 4.538568 46 H 5.804317 6.860676 8.437829 6.352966 4.008936 47 H 5.388554 6.968583 8.867184 7.527295 5.132924 48 H 6.710735 8.105304 9.917940 8.070442 5.680400 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967394 4.507339 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522399 6.479087 6.126367 4.755358 4.377983 47 H 4.895802 6.910308 6.019845 4.914843 4.848755 48 H 3.518343 5.183179 4.621493 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722452 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8862486390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000038 0.000003 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2855 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2402 625. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000010 -0.000002927 -0.000001228 2 9 -0.000000997 -0.000001284 -0.000000255 3 9 0.000000970 0.000002819 0.000000880 4 8 0.000000419 0.000000850 0.000000243 5 7 -0.000002012 0.000000713 0.000000904 6 7 -0.000002111 0.000001413 0.000000906 7 7 -0.000002810 0.000002208 0.000001610 8 7 0.000000583 -0.000000863 -0.000000373 9 7 0.000001253 0.000001356 0.000000122 10 6 -0.000002489 0.000002140 0.000001704 11 6 -0.000002725 0.000001022 0.000001306 12 6 -0.000001211 -0.000000218 0.000000219 13 6 -0.000000143 -0.000000018 0.000000080 14 6 0.000000653 -0.000000969 -0.000000606 15 6 0.000001778 -0.000000915 -0.000000840 16 6 0.000000430 -0.000001586 -0.000000679 17 6 0.000000220 -0.000002683 -0.000001100 18 6 0.000000523 -0.000001424 -0.000000847 19 6 0.000001398 0.000000590 0.000000250 20 6 0.000000564 -0.000000896 -0.000000457 21 6 0.000000219 -0.000001379 -0.000000760 22 6 0.000000233 -0.000000709 -0.000000420 23 6 0.000000909 0.000000284 -0.000000184 24 6 0.000001314 0.000000763 -0.000000347 25 6 0.000001153 0.000000165 -0.000000241 26 6 0.000000006 0.000000358 0.000000136 27 6 0.000000477 0.000001393 0.000000476 28 6 0.000000499 0.000001796 0.000000560 29 6 0.000000082 0.000001149 0.000000449 30 6 -0.000000434 0.000000067 0.000000169 31 6 -0.000000478 -0.000000271 -0.000000030 32 1 -0.000002728 0.000002902 0.000001926 33 1 -0.000002537 0.000000836 0.000001021 34 1 0.000000474 0.000000543 0.000000054 35 1 0.000000091 -0.000001709 -0.000000743 36 1 0.000000047 -0.000003231 -0.000001329 37 1 -0.000000224 -0.000002174 -0.000000820 38 1 0.000000101 -0.000001195 -0.000000474 39 1 0.000001855 0.000001529 0.000000157 40 1 0.000001504 0.000000536 -0.000000159 41 1 0.000000825 0.000001975 0.000000577 42 1 0.000000109 0.000001447 0.000000572 43 1 -0.000000817 -0.000000471 0.000000038 44 1 -0.000001854 -0.000000904 0.000000110 45 1 -0.000001492 -0.000000577 0.000000172 46 1 0.000002229 -0.000000190 -0.000000688 47 1 0.000002243 -0.000001629 -0.000001270 48 1 0.000001914 -0.000000630 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003231 RMS 0.000001227 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 0.000000068 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.18D-11 DEPred=-7.87D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.14291277D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023886D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.391898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962970 7.948289 6.665632 2 9 0 -2.010522 10.803495 2.889476 3 9 0 2.351589 9.527667 -0.056468 4 8 0 1.107008 8.410722 4.443500 5 7 0 1.133753 11.171685 5.057077 6 7 0 2.183354 10.902681 5.859217 7 7 0 2.699733 12.558025 4.411466 8 7 0 -0.483233 7.355947 6.490831 9 7 0 3.712845 4.223799 12.038470 10 6 0 3.095145 11.758143 5.437185 11 6 0 1.460151 12.154692 4.198934 12 6 0 -0.086817 10.393283 5.138235 13 6 0 -0.044893 9.172968 4.183261 14 6 0 -1.330327 8.308379 4.366546 15 6 0 -1.303929 7.079800 3.447378 16 6 0 -1.463454 7.861257 5.799174 17 6 0 -2.194621 7.256396 8.036299 18 6 0 -0.876044 7.013167 7.769877 19 6 0 2.938081 4.697225 11.319827 20 6 0 0.107402 6.424087 8.696797 21 6 0 -0.143028 6.371337 10.074292 22 6 0 0.779582 5.802885 10.938216 23 6 0 1.975701 5.284899 10.427240 24 6 0 2.242309 5.339613 9.054883 25 6 0 1.310048 5.907159 8.199047 26 6 0 0.061696 9.664240 2.744583 27 6 0 1.175941 9.352372 1.966553 28 6 0 1.266824 9.841275 0.672430 29 6 0 0.287976 10.639875 0.103573 30 6 0 -0.828553 10.957016 0.870754 31 6 0 -0.919286 10.467358 2.162879 32 1 0 4.076014 11.811308 5.887840 33 1 0 0.771372 12.538926 3.458920 34 1 0 0.972245 7.973951 5.304227 35 1 0 -2.195425 8.928843 4.119147 36 1 0 -2.751102 7.052111 8.938935 37 1 0 -1.057102 6.791758 10.479503 38 1 0 0.584345 5.765191 12.003834 39 1 0 3.171212 4.936846 8.667226 40 1 0 1.505639 5.946986 7.133779 41 1 0 1.965946 8.735299 2.374551 42 1 0 0.401521 11.001156 -0.911369 43 1 0 -1.627573 11.577920 0.483181 44 1 0 -0.935372 11.038186 4.904226 45 1 0 -0.170920 10.053427 6.171993 46 1 0 -0.416196 6.479053 3.655963 47 1 0 -2.191970 6.465895 3.611640 48 1 0 -1.283455 7.386415 2.399201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828945 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660089 4.226032 4.800651 0.000000 5 N 5.455352 3.836734 5.507655 2.828447 0.000000 6 N 5.988605 5.139825 6.075713 3.061476 1.348130 7 N 7.641801 5.251794 5.409872 4.442738 2.188846 8 N 2.555488 5.214207 7.457862 2.798747 4.385220 9 N 9.343753 12.639360 13.276730 9.055622 10.181586 10 C 7.261186 5.785328 5.975627 4.018125 2.082180 11 C 6.583496 3.947910 5.079800 3.768532 1.345083 12 C 4.072247 2.987614 5.803452 2.416283 1.449926 13 C 4.022086 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978255 5.882705 2.440696 3.840188 15 C 3.723419 3.830982 5.624215 2.928520 5.027618 16 C 1.734033 4.174013 7.184707 2.957540 4.272602 17 C 1.716917 6.253446 9.556128 5.014123 5.939977 18 C 2.539502 6.282669 8.831307 4.117091 5.356476 19 C 8.188611 11.525884 12.373246 8.026628 9.186744 20 C 3.984471 7.575605 9.554487 4.799632 6.069649 21 C 4.696575 8.645990 10.900359 6.117803 7.060167 22 C 6.071608 9.877904 11.714447 7.006380 7.971026 23 C 6.755280 10.156907 11.315940 6.806654 8.012601 24 C 6.293539 9.271074 10.028382 5.655571 7.157123 25 C 4.977575 7.949329 9.074492 4.518096 6.133375 26 C 5.240965 2.369173 3.620518 2.355908 2.961305 27 C 6.417427 3.620924 2.346378 2.650796 3.586505 28 C 7.575819 4.072120 1.344007 4.036458 4.583976 29 C 7.802173 3.615401 2.349706 4.947211 5.053253 30 C 6.869409 2.344324 3.607781 4.795260 4.628394 31 C 5.549516 1.353413 4.062898 3.679246 3.617655 32 H 8.066918 6.859432 6.597231 4.739737 3.123490 33 H 6.730695 3.327901 4.891085 4.257243 2.134192 34 H 4.164132 4.768044 5.749232 0.974567 3.211335 35 H 2.834642 2.249577 6.202393 3.358529 4.122314 36 H 2.452740 7.156626 10.634054 6.077810 6.865261 37 H 4.417636 8.637797 11.406623 6.613452 7.306594 38 H 6.770950 10.732631 12.756577 8.026872 8.819833 39 H 7.120629 9.728841 9.891929 5.845393 7.487165 40 H 4.918622 7.345963 8.076915 3.669673 5.634578 41 H 6.582322 4.511638 2.585812 2.263553 3.718127 42 H 8.834633 4.505935 2.589361 5.990215 6.015613 43 H 7.292476 2.556685 4.508712 5.761354 5.358215 44 H 4.094041 2.295701 6.139565 3.359636 2.079053 45 H 3.531406 3.836881 6.740415 2.705414 2.048342 46 H 4.207472 4.672277 5.544080 2.582966 5.136756 47 H 3.481207 4.401047 6.593435 3.918877 5.940890 48 H 4.619405 3.527808 4.881476 3.307971 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482070 6.443342 0.000000 9 N 9.226591 11.342703 7.628481 0.000000 10 C 1.319579 1.359508 5.770121 10.036178 0.000000 11 C 2.201611 1.320761 5.661933 11.376819 2.088952 12 C 2.435770 3.602660 3.348444 10.005659 3.475211 13 C 3.281131 4.363905 2.969611 10.015946 4.256207 14 C 4.615672 5.856867 2.477354 10.048671 5.712438 15 C 5.708987 6.853446 3.164239 10.350441 6.722951 16 C 4.749008 6.427868 1.301754 8.885606 6.008127 17 C 6.099324 8.074738 2.308079 7.753204 7.416384 18 C 5.304607 7.403415 1.381215 6.859983 6.612608 19 C 8.300335 10.467781 6.487942 1.157946 9.191665 20 C 5.693790 7.918929 2.466475 5.385839 6.928480 21 C 6.611505 8.855733 3.731808 4.830908 7.810647 22 C 7.333126 9.587354 4.877082 3.508291 8.431387 23 C 7.243579 9.466368 5.082411 2.596087 8.249648 24 C 6.415878 8.595117 4.250711 3.508462 7.417048 25 C 5.585044 7.778882 2.869293 4.832008 6.711815 26 C 3.966877 4.255788 4.433908 11.371263 4.564685 27 C 4.309428 4.309960 5.216097 11.583681 4.638573 28 C 5.373022 4.838838 6.564553 12.912240 5.451608 29 C 6.065390 5.296585 7.223297 13.976321 6.130101 30 C 5.827460 5.248683 6.683727 13.808634 6.073673 31 C 4.845492 4.745980 5.348102 12.568451 5.338807 32 H 2.099663 2.152073 6.403169 9.774069 1.080750 33 H 3.229925 2.150880 6.134313 12.304564 3.150092 34 H 3.217493 4.979455 1.976962 8.180743 4.341024 35 H 5.108580 6.100736 3.321218 10.943526 6.142662 36 H 6.975702 8.973554 3.350934 7.706431 8.281763 37 H 6.981926 9.175223 4.069046 5.637126 8.205554 38 H 8.167433 10.404879 5.836388 3.487778 9.237991 39 H 6.667231 8.741634 4.893232 3.488135 7.547784 40 H 5.161658 7.248633 2.520747 5.647754 6.258953 41 H 4.109465 4.393257 4.984461 10.807248 4.448865 42 H 7.001818 6.003182 8.298368 14.986520 6.937779 43 H 6.624264 5.926011 7.431449 14.701288 6.846802 44 H 3.264479 3.970731 4.034927 10.905927 4.128856 45 H 2.522234 4.196797 2.734154 9.136945 3.756751 46 H 5.583949 6.872679 2.968151 9.612574 6.585671 47 H 6.624208 7.853822 3.464349 10.531159 7.700265 48 H 6.029478 6.830853 4.169259 11.308433 6.893003 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340072 1.550130 0.000000 14 C 4.754891 2.547283 1.559951 0.000000 15 C 5.827478 3.914017 2.551087 1.534592 0.000000 16 C 5.435239 2.956878 2.518745 1.506673 2.483358 17 C 7.216373 4.762529 4.810456 3.914175 4.677897 18 C 6.681670 4.355870 4.268415 3.669688 4.344137 19 C 10.416583 8.933485 8.936497 8.922323 9.254554 20 C 7.409489 5.334379 5.286922 4.936466 5.475237 21 C 8.398644 6.367407 6.524034 6.143304 6.765029 22 C 9.285825 7.447293 7.593855 7.342756 7.879352 23 C 9.287176 7.636958 7.628050 7.536794 7.918088 24 C 8.404601 6.804744 6.607466 6.599834 6.859167 25 C 7.419912 5.607594 5.350505 5.236936 5.548543 26 C 3.205178 2.506617 1.523976 2.531176 3.006357 27 C 3.594064 3.568981 2.537009 3.623709 3.675211 28 C 4.222026 4.698987 3.806990 4.768801 4.683466 29 C 4.521133 5.054612 4.348157 5.121301 5.137054 30 C 4.213001 4.367993 3.843130 4.414478 4.679505 31 C 3.557293 3.090507 2.553811 3.112281 3.643273 32 H 3.132580 4.461150 5.181535 6.619167 7.568805 33 H 1.081515 2.856637 3.538451 4.810245 5.840296 34 H 4.351818 2.646193 1.931004 2.508571 3.070564 35 H 4.876033 2.762129 2.165293 1.092967 2.159861 36 H 8.138710 5.719019 5.868393 4.950107 5.679110 37 H 8.633839 6.514720 6.807157 6.304207 7.042349 38 H 10.124684 8.306993 8.553961 8.274173 8.860402 39 H 8.659715 7.269198 6.956580 7.080038 7.201803 40 H 6.866658 5.127150 4.638606 4.612641 4.771425 41 H 3.908510 3.821085 2.739791 3.875012 3.818863 42 H 5.344768 6.099647 5.431097 6.173065 6.106084 43 H 4.865545 5.044484 4.688204 5.085152 5.396692 44 H 2.735425 1.091195 2.189014 2.810149 4.234036 45 H 3.311897 1.091434 2.178565 2.765693 4.189236 46 H 6.002365 4.198431 2.770034 2.164948 1.092005 47 H 6.785669 4.710259 3.502132 2.169575 1.092006 48 H 5.788167 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702042 0.000000 20 C 3.595729 2.535411 1.474233 4.227893 0.000000 21 C 4.715933 3.024199 2.501917 3.721188 1.401068 22 C 5.973095 4.402238 3.774156 2.455042 2.421090 23 C 6.315410 5.195669 4.263911 1.438140 2.789753 24 C 5.539947 4.939425 3.765123 2.454940 2.421185 25 C 4.155744 3.758941 2.487255 3.722056 1.400473 26 C 3.861005 6.236260 5.758569 10.318897 6.777133 27 C 4.886595 7.252284 6.584914 10.595247 7.417062 28 C 6.136644 8.537552 7.934976 11.942421 8.798404 29 C 6.574808 8.974373 8.560384 12.966977 9.573347 30 C 5.854583 8.179595 7.946955 12.749730 9.092326 31 C 4.506720 6.814237 6.585721 11.490144 7.752046 32 H 6.804151 8.042635 7.147524 9.022834 7.256877 33 H 5.687867 7.593066 7.199468 11.312858 8.078829 34 H 2.488033 4.243601 3.227802 7.126632 3.828781 35 H 2.120851 4.259244 4.328788 9.803533 5.703656 36 H 3.488676 1.079887 2.209990 6.601586 2.936681 37 H 4.818135 2.734791 2.724679 4.588540 2.160855 38 H 6.861835 5.068301 4.649363 2.673666 3.405600 39 H 6.185309 5.879673 4.636446 2.673585 3.405832 40 H 3.776390 4.027533 2.685848 4.597476 2.150748 41 H 4.924711 7.180032 6.336575 9.862507 6.983314 42 H 7.639927 10.041113 9.638478 13.991992 10.646733 43 H 6.488474 8.720476 8.631205 13.624318 9.850666 44 H 3.342556 5.069273 4.941280 9.816891 6.063076 45 H 2.572013 3.923569 3.506225 8.053259 4.429923 46 H 2.756917 4.791076 4.173851 8.553415 5.068253 47 H 2.695009 4.494720 4.395691 9.426652 5.581011 48 H 3.437687 5.711743 5.399024 10.228914 6.520757 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038020 9.086311 9.047942 7.954707 6.739823 27 C 8.738517 9.656433 9.421633 8.214852 7.122601 28 C 10.120434 11.042299 10.789782 9.564626 8.492886 29 C 10.854558 11.875506 11.751693 10.584808 9.432917 30 C 10.305509 11.423876 11.461377 10.390639 9.153062 31 C 8.942618 10.082162 10.175386 9.153643 7.886740 32 H 8.057294 8.513161 8.222620 7.434747 6.917457 33 H 9.090569 10.065495 10.130587 9.236264 8.169413 34 H 5.154195 6.040901 5.872238 4.756072 3.572915 35 H 6.798303 8.069819 8.394561 7.545697 6.169643 36 H 2.924814 4.245399 5.261250 5.280175 4.283841 37 H 1.084657 2.135813 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397764 3.875780 3.392079 2.145280 1.083807 41 H 8.325989 9.129231 8.760773 7.498926 6.507943 42 H 11.933839 12.945177 12.795221 11.608951 10.477304 43 H 11.013709 12.184136 12.307315 11.285678 10.016073 44 H 7.009770 8.170587 8.489896 7.733004 6.498092 45 H 5.365306 6.456582 6.741956 6.029492 4.847036 46 H 6.425043 7.410688 7.279929 6.124893 4.893526 47 H 6.780338 7.934004 8.075681 7.110572 5.798329 48 H 7.825470 8.926279 8.915597 7.805032 6.523241 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532153 5.461985 6.242843 7.012791 7.067938 33 H 3.045937 3.541887 3.909900 3.885668 3.429402 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743142 4.022331 4.969866 5.021927 4.066187 36 H 7.287321 8.326283 9.605118 10.008580 9.167335 37 H 8.326575 9.165890 10.529904 11.147967 10.475192 38 H 10.060292 10.675432 12.061549 12.863382 12.365144 39 H 8.191157 8.269038 9.570627 10.685212 10.631347 40 H 5.930261 6.197223 7.547950 8.539889 8.353103 41 H 2.150819 1.082288 2.146898 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991182 4.918370 4.970060 4.035702 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347300 3.693910 4.799851 5.516138 5.289573 47 H 4.007519 4.730843 5.656448 5.989889 5.435211 48 H 2.667809 3.178175 3.938528 4.280690 3.910534 31 32 33 34 35 31 C 0.000000 32 H 6.374524 0.000000 33 H 2.971437 4.165303 0.000000 34 H 4.434302 4.969839 4.927931 0.000000 35 H 2.796881 7.125155 4.719161 3.514309 0.000000 36 H 7.806049 8.863896 8.517250 5.284336 5.202044 37 H 9.093693 8.522214 9.255369 5.683248 6.805662 38 H 11.009799 9.281846 10.905688 7.064971 8.938909 39 H 9.467063 7.470065 9.522464 5.036787 8.088378 40 H 7.143099 6.522994 7.582704 2.782149 5.628264 41 H 3.371854 5.124199 4.131639 3.185921 4.516423 42 H 3.388285 7.770939 4.647682 6.937098 6.028657 43 H 2.134573 7.861025 3.941255 6.556686 4.534348 44 H 2.800193 5.165192 2.693345 3.631603 2.579420 45 H 4.099315 4.605142 3.798208 2.526671 3.094751 46 H 4.288237 7.320805 6.178285 2.622835 3.062951 47 H 4.441884 8.546470 6.759173 3.892472 2.514694 48 H 3.111379 7.776515 5.647449 3.724588 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304510 0.000000 38 H 4.709031 2.464097 0.000000 39 H 6.294599 4.960211 4.302440 0.000000 40 H 4.753918 4.298273 4.959765 2.479108 0.000000 41 H 8.256803 8.866025 10.171207 7.448401 5.535053 42 H 11.070794 12.231049 13.937404 11.670327 9.564942 43 H 9.656347 11.097713 13.092205 11.580622 9.260393 44 H 5.955213 7.009328 8.973208 8.261390 6.070400 45 H 4.829205 5.475258 7.278033 6.601170 4.538584 46 H 5.804307 6.860703 8.437869 6.353005 4.008959 47 H 5.388539 6.968619 8.867234 7.527328 5.132937 48 H 6.710728 8.105315 9.917964 8.070477 5.680425 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967394 4.507337 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522395 6.479089 6.126371 4.755355 4.377982 47 H 4.895798 6.910310 6.019850 4.914841 4.848756 48 H 3.518338 5.183181 4.621500 4.442042 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722456 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870435551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000093 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3119 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 434. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2214 1207. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000111 -0.000002876 -0.000001153 2 9 -0.000000966 -0.000001359 -0.000000284 3 9 0.000001056 0.000002799 0.000000858 4 8 0.000000392 0.000000808 0.000000220 5 7 -0.000001806 0.000000822 0.000000901 6 7 -0.000002014 0.000001337 0.000001279 7 7 -0.000002926 0.000002180 0.000001641 8 7 0.000000570 -0.000000846 -0.000000739 9 7 0.000001361 0.000001158 0.000000236 10 6 -0.000002726 0.000002150 0.000001574 11 6 -0.000002266 0.000001262 0.000000913 12 6 -0.000001675 -0.000000233 0.000000402 13 6 0.000000017 -0.000000031 -0.000000134 14 6 0.000000259 -0.000001308 -0.000000608 15 6 0.000001889 -0.000000801 -0.000000880 16 6 0.000000558 -0.000001387 -0.000000825 17 6 0.000000087 -0.000002483 -0.000001053 18 6 0.000000378 -0.000001530 -0.000000581 19 6 0.000000891 0.000001038 -0.000000227 20 6 0.000000708 -0.000000902 -0.000000659 21 6 0.000000182 -0.000001345 -0.000000435 22 6 0.000000533 -0.000000983 -0.000000408 23 6 0.000001019 0.000000182 -0.000000202 24 6 0.000001513 0.000000691 0.000000241 25 6 0.000001180 0.000000206 -0.000000306 26 6 -0.000000082 0.000000404 0.000000187 27 6 0.000000407 0.000001515 0.000000451 28 6 0.000000540 0.000001778 0.000000644 29 6 0.000000013 0.000001105 0.000000443 30 6 -0.000000492 0.000000105 0.000000146 31 6 -0.000000410 -0.000000342 0.000000089 32 1 -0.000002824 0.000002909 0.000001933 33 1 -0.000002584 0.000000741 0.000001028 34 1 0.000000538 0.000000546 0.000000136 35 1 0.000000149 -0.000001784 -0.000000721 36 1 0.000000014 -0.000003234 -0.000001348 37 1 -0.000000272 -0.000002269 -0.000000851 38 1 0.000000042 -0.000001261 -0.000000571 39 1 0.000001786 0.000001606 0.000000124 40 1 0.000001530 0.000000601 -0.000000193 41 1 0.000000861 0.000001967 0.000000566 42 1 0.000000086 0.000001448 0.000000542 43 1 -0.000000810 -0.000000488 0.000000003 44 1 -0.000001765 -0.000000912 0.000000197 45 1 -0.000001415 -0.000000538 0.000000132 46 1 0.000002209 -0.000000238 -0.000000698 47 1 0.000002260 -0.000001592 -0.000001278 48 1 0.000001894 -0.000000617 -0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003234 RMS 0.000001230 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 0.000000072 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= 4.14D-11 DEPred=-4.39D-11 R=-9.42D-01 Trust test=-9.42D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.06083261D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52830 0.47170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 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0.00000 3.14089 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 0.00000 0.00000 -0.00000 0.00000 -3.13383 D99 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D100 0.00420 -0.00000 0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 0.00000 0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 -0.00000 -0.00000 0.00000 -0.00000 0.00056 D104 3.13770 0.00000 -0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D109 3.14025 0.00000 -0.00000 0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 -0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 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 0.000020 0.000004 NO Predicted change in Energy=-2.925229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962960 7.948321 6.665647 2 9 0 -2.010528 10.803486 2.889466 3 9 0 2.351592 9.527660 -0.056466 4 8 0 1.107010 8.410734 4.443506 5 7 0 1.133749 11.171698 5.057070 6 7 0 2.183344 10.902705 5.859222 7 7 0 2.699734 12.558029 4.411453 8 7 0 -0.483231 7.355952 6.490837 9 7 0 3.712835 4.223756 12.038458 10 6 0 3.095138 11.758161 5.437186 11 6 0 1.460155 12.154692 4.198915 12 6 0 -0.086820 10.393296 5.138230 13 6 0 -0.044893 9.172975 4.183262 14 6 0 -1.330325 8.308383 4.366552 15 6 0 -1.303923 7.079800 3.447389 16 6 0 -1.463450 7.861269 5.799182 17 6 0 -2.194613 7.256424 8.036313 18 6 0 -0.876040 7.013180 7.769885 19 6 0 2.938074 4.697193 11.319819 20 6 0 0.107405 6.424089 8.696801 21 6 0 -0.143036 6.371309 10.074294 22 6 0 0.779571 5.802846 10.938213 23 6 0 1.975698 5.284879 10.427236 24 6 0 2.242316 5.339623 9.054883 25 6 0 1.310058 5.907179 8.199050 26 6 0 0.061695 9.664239 2.744581 27 6 0 1.175943 9.352371 1.966554 28 6 0 1.266825 9.841268 0.672428 29 6 0 0.287974 10.639860 0.103566 30 6 0 -0.828557 10.957001 0.870745 31 6 0 -0.919289 10.467350 2.162872 32 1 0 4.076003 11.811334 5.887850 33 1 0 0.771382 12.538914 3.458888 34 1 0 0.972247 7.973963 5.304233 35 1 0 -2.195425 8.928844 4.119150 36 1 0 -2.751093 7.052149 8.938952 37 1 0 -1.057117 6.791713 10.479506 38 1 0 0.584326 5.765128 12.003829 39 1 0 3.171225 4.936870 8.667225 40 1 0 1.505657 5.947028 7.133785 41 1 0 1.965949 8.735304 2.374557 42 1 0 0.401518 11.001135 -0.911378 43 1 0 -1.627579 11.577899 0.483167 44 1 0 -0.935376 11.038197 4.904216 45 1 0 -0.170924 10.053446 6.171989 46 1 0 -0.416189 6.479055 3.655978 47 1 0 -2.191962 6.465894 3.611654 48 1 0 -1.283450 7.386410 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828937 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660085 4.226031 4.800652 0.000000 5 N 5.455338 3.836738 5.507654 2.828444 0.000000 6 N 5.988586 5.139830 6.075724 3.061482 1.348130 7 N 7.641787 5.251803 5.409865 4.442731 2.188846 8 N 2.555487 5.214211 7.457862 2.798749 4.385228 9 N 9.343753 12.639374 13.276731 9.055629 10.181619 10 C 7.261168 5.785335 5.975635 4.018125 2.082180 11 C 6.583485 3.947917 5.079785 3.768522 1.345083 12 C 4.072234 2.987615 5.803451 2.416283 1.449926 13 C 4.022080 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978254 5.882706 2.440696 3.840188 15 C 3.723427 3.830979 5.624216 2.928520 5.027618 16 C 1.734033 4.174012 7.184707 2.957538 4.272600 17 C 1.716917 6.253445 9.556127 5.014121 5.939971 18 C 2.539502 6.282673 8.831307 4.117091 5.356481 19 C 8.188611 11.525897 12.373246 8.026634 9.186774 20 C 3.984471 7.575612 9.554487 4.799634 6.069664 21 C 4.696575 8.646009 10.900368 6.117814 7.060202 22 C 6.071608 9.877924 11.714455 7.006391 7.971064 23 C 6.755281 10.156918 11.315940 6.806660 8.012627 24 C 6.293541 9.271076 10.028374 5.655568 7.157131 25 C 4.977577 7.949327 9.074482 4.518089 6.133375 26 C 5.240961 2.369173 3.620518 2.355908 2.961306 27 C 6.417425 3.620924 2.346378 2.650796 3.586504 28 C 7.575817 4.072120 1.344007 4.036458 4.583976 29 C 7.802170 3.615401 2.349706 4.947211 5.053255 30 C 6.869405 2.344325 3.607781 4.795260 4.628397 31 C 5.549512 1.353413 4.062899 3.679245 3.617658 32 H 8.066898 6.859440 6.597246 4.739739 3.123490 33 H 6.730688 3.327908 4.891056 4.257228 2.134192 34 H 4.164128 4.768044 5.749232 0.974567 3.211336 35 H 2.834640 2.249576 6.202395 3.358529 4.122316 36 H 2.452739 7.156623 10.634053 6.077808 6.865253 37 H 4.417635 8.637825 11.406639 6.613469 7.306639 38 H 6.770949 10.732657 12.756590 8.026887 8.819882 39 H 7.120631 9.728836 9.891913 5.845385 7.487163 40 H 4.918624 7.345950 8.076895 3.669655 5.634557 41 H 6.582321 4.511638 2.585811 2.263553 3.718124 42 H 8.834630 4.505934 2.589361 5.990215 6.015615 43 H 7.292472 2.556686 4.508712 5.761354 5.358220 44 H 4.094029 2.295704 6.139564 3.359636 2.079054 45 H 3.531390 3.836881 6.740414 2.705415 2.048342 46 H 4.207480 4.672275 5.544082 2.582967 5.136756 47 H 3.481220 4.401043 6.593436 3.918877 5.940890 48 H 4.619412 3.527804 4.881478 3.307971 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482078 6.443347 0.000000 9 N 9.226628 11.342738 7.628481 0.000000 10 C 1.319579 1.359508 5.770126 10.036215 0.000000 11 C 2.201611 1.320761 5.661940 11.376852 2.088952 12 C 2.435770 3.602660 3.348454 10.005686 3.475211 13 C 3.281136 4.363903 2.969615 10.015957 4.256209 14 C 4.615674 5.856867 2.477354 10.048671 5.712438 15 C 5.708991 6.853443 3.164233 10.350426 6.722953 16 C 4.749005 6.427865 1.301753 8.885607 6.008123 17 C 6.099312 8.074731 2.308079 7.753205 7.416372 18 C 5.304609 7.403417 1.381215 6.859983 6.612609 19 C 8.300368 10.467811 6.487942 1.157946 9.191698 20 C 5.693803 7.918940 2.466475 5.385839 6.928490 21 C 6.611537 8.855768 3.731812 4.830907 7.810680 22 C 7.333164 9.587395 4.877086 3.508291 8.431426 23 C 7.243607 9.466393 5.082412 2.596087 8.249675 24 C 6.415888 8.595119 4.250709 3.508462 7.417053 25 C 5.585044 7.778876 2.869289 4.832008 6.711811 26 C 3.966885 4.255788 4.433911 11.371272 4.564691 27 C 4.309438 4.309955 5.216098 11.583685 4.638580 28 C 5.373033 4.838835 6.564554 12.912244 5.451617 29 C 6.065401 5.296588 7.223298 13.976327 6.130112 30 C 5.827470 5.248690 6.683730 13.808644 6.073684 31 C 4.845500 4.745986 5.348105 12.568462 5.338815 32 H 2.099663 2.152073 6.403174 9.774109 1.080750 33 H 3.229925 2.150880 6.134319 12.304594 3.150092 34 H 3.217499 4.979451 1.976963 8.180750 4.341025 35 H 5.108581 6.100739 3.321219 10.943529 6.142663 36 H 6.975686 8.973544 3.350934 7.706433 8.281747 37 H 6.981968 9.175272 4.069053 5.637125 8.205597 38 H 8.167481 10.404933 5.836392 3.487778 9.238042 39 H 6.667232 8.741623 4.893227 3.488135 7.547779 40 H 5.161638 7.248603 2.520739 5.647754 6.258927 41 H 4.109475 4.393246 4.984462 10.807251 4.448869 42 H 7.001830 6.003186 8.298369 14.986526 6.937791 43 H 6.624273 5.926021 7.431451 14.701300 6.846814 44 H 3.264477 3.970735 4.034938 10.905956 4.128856 45 H 2.522230 4.196797 2.734167 9.136976 3.756748 46 H 5.583954 6.872674 2.968142 9.612554 6.585673 47 H 6.624210 7.853820 3.464341 10.531137 7.700266 48 H 6.029483 6.830850 4.169254 11.308418 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827473 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956878 2.518744 1.506673 2.483359 17 C 7.216369 4.762525 4.810454 3.914174 4.677899 18 C 6.681675 4.355877 4.268417 3.669688 4.344133 19 C 10.416612 8.933511 8.936507 8.922323 9.254539 20 C 7.409503 5.334394 5.286928 4.936466 5.475228 21 C 8.398679 6.367438 6.524049 6.143308 6.765019 22 C 9.285865 7.447327 7.593871 7.342759 7.879340 23 C 9.287201 7.636982 7.628059 7.536794 7.918075 24 C 8.404604 6.804753 6.607466 6.599830 6.859156 25 C 7.419908 5.607596 5.350502 5.236931 5.548533 26 C 3.205172 2.506618 1.523976 2.531176 3.006356 27 C 3.594052 3.568980 2.537009 3.623710 3.675212 28 C 4.222016 4.698986 3.806990 4.768802 4.683467 29 C 4.521129 5.054612 4.348157 5.121301 5.137054 30 C 4.213002 4.367993 3.843130 4.414478 4.679504 31 C 3.557295 3.090508 2.553811 3.112281 3.643271 32 H 3.132580 4.461150 5.181539 6.619169 7.568809 33 H 1.081515 2.856637 3.538442 4.810241 5.840287 34 H 4.351813 2.646195 1.931005 2.508570 3.070561 35 H 4.876035 2.762129 2.165293 1.092967 2.159861 36 H 8.138704 5.719012 5.868391 4.950106 5.679113 37 H 8.633888 6.514761 6.807180 6.304216 7.042341 38 H 10.124736 8.307035 8.553982 8.274179 8.860389 39 H 8.659706 7.269199 6.956574 7.080032 7.201790 40 H 6.866631 5.127135 4.638591 4.612632 4.771418 41 H 3.908494 3.821085 2.739792 3.875013 3.818865 42 H 5.344764 6.099647 5.431097 6.173065 6.106083 43 H 4.865550 5.044485 4.688204 5.085152 5.396690 44 H 2.735430 1.091195 2.189015 2.810151 4.234037 45 H 3.311899 1.091434 2.178565 2.765693 4.189236 46 H 6.002358 4.198432 2.770035 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024197 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539946 4.939429 3.765124 2.454939 2.421185 25 C 4.155741 3.758944 2.487256 3.722056 1.400473 26 C 3.861004 6.236259 5.758571 10.318905 6.777137 27 C 4.886595 7.252283 6.584914 10.595251 7.417064 28 C 6.136644 8.537551 7.934976 11.942424 8.798405 29 C 6.574807 8.974372 8.560385 12.966983 9.573350 30 C 5.854582 8.179593 7.946957 12.749739 9.092331 31 C 4.506719 6.814235 6.585724 11.490154 7.752051 32 H 6.804147 8.042620 7.147522 9.022869 7.256886 33 H 5.687865 7.593066 7.199475 11.312885 8.078842 34 H 2.488030 4.243598 3.227802 7.126638 3.828783 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818142 2.734784 2.724680 4.588539 2.160855 38 H 6.861839 5.068298 4.649363 2.673666 3.405600 39 H 6.185305 5.879677 4.636446 2.673585 3.405832 40 H 3.776385 4.027539 2.685848 4.597476 2.150748 41 H 4.924711 7.180031 6.336575 9.862509 6.983314 42 H 7.639927 10.041112 9.638479 13.991997 10.646735 43 H 6.488474 8.720476 8.631207 13.624328 9.850671 44 H 3.342558 5.069272 4.941290 9.816919 6.063092 45 H 2.572012 3.923564 3.506234 8.053289 4.429941 46 H 2.756918 4.791078 4.173845 8.553395 5.068241 47 H 2.695010 4.494724 4.395686 9.426631 5.580999 48 H 3.437687 5.711744 5.399020 10.228899 6.520749 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038034 9.086325 9.047949 7.954705 6.739818 27 C 8.738528 9.656444 9.421636 8.214847 7.122594 28 C 10.120445 11.042310 10.789785 9.564619 8.492877 29 C 10.854571 11.875519 11.751698 10.584803 9.432910 30 C 10.305524 11.423892 11.461385 10.390636 9.153056 31 C 8.942635 10.082179 10.175395 9.153642 7.886736 32 H 8.057324 8.513199 8.222647 7.434753 6.917452 33 H 9.090605 10.065535 10.130611 9.236266 8.169408 34 H 5.154205 6.040911 5.872243 4.756070 3.572909 35 H 6.798311 8.069826 8.394563 7.545695 6.169640 36 H 2.924809 4.245396 5.261253 5.280182 4.283848 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325998 9.129240 8.760775 7.498919 6.507935 42 H 11.933852 12.945190 12.795225 11.608946 10.477297 43 H 11.013726 12.184154 12.307324 11.285677 10.016069 44 H 7.009804 8.170622 8.489921 7.733014 6.498096 45 H 5.365342 6.456620 6.741984 6.029505 4.847042 46 H 6.425030 7.410672 7.279912 6.124879 4.893514 47 H 6.780321 7.933984 8.075663 7.110559 5.798320 48 H 7.825463 8.926269 8.915585 7.805019 6.523230 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532162 5.461996 6.242857 7.012806 7.067952 33 H 3.045923 3.541862 3.909875 3.885650 3.429394 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969867 5.021928 4.066188 36 H 7.287319 8.326281 9.605117 10.008579 9.167332 37 H 8.326596 9.165908 10.529922 11.147988 10.475216 38 H 10.060312 10.675448 12.061565 12.863401 12.365166 39 H 8.191148 8.269026 9.570613 10.685200 10.631338 40 H 5.930244 6.197204 7.547932 8.539871 8.353087 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918369 4.970060 4.035702 45 H 3.457270 4.471155 5.688348 6.113937 5.417756 46 H 3.347300 3.693911 4.799852 5.516137 5.289572 47 H 4.007518 4.730844 5.656449 5.989888 5.435209 48 H 2.667808 3.178176 3.938529 4.280689 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374535 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969841 4.927923 0.000000 35 H 2.796881 7.125156 4.719163 3.514308 0.000000 36 H 7.806046 8.863877 8.517249 5.284333 5.202042 37 H 9.093718 8.522255 9.255420 5.683263 6.805674 38 H 11.009822 9.281897 10.905740 7.064985 8.938919 39 H 9.467055 7.470061 9.522452 5.036780 8.088373 40 H 7.143084 6.522968 7.582677 2.782131 5.628255 41 H 3.371854 5.124209 4.131612 3.185921 4.516425 42 H 3.388285 7.770956 4.647665 6.937098 6.028658 43 H 2.134573 7.861039 3.941254 6.556686 4.534348 44 H 2.800194 5.165191 2.693352 3.631606 2.579423 45 H 4.099315 4.605138 3.798211 2.526675 3.094750 46 H 4.288236 7.320808 6.178273 2.622833 3.062951 47 H 4.441882 8.546472 6.759166 3.892469 2.514694 48 H 3.111376 7.776521 5.647437 3.724586 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304493 0.000000 38 H 4.709024 2.464096 0.000000 39 H 6.294608 4.960210 4.302440 0.000000 40 H 4.753929 4.298273 4.959765 2.479108 0.000000 41 H 8.256802 8.866041 10.171219 7.448387 5.535034 42 H 11.070793 12.231071 13.937423 11.670314 9.564924 43 H 9.656345 11.097738 13.092230 11.580613 9.260378 44 H 5.955208 7.009373 8.973252 8.261392 6.070388 45 H 4.829197 5.475303 7.278079 6.601175 4.538572 46 H 5.804311 6.860691 8.437851 6.352990 4.008951 47 H 5.388545 6.968602 8.867211 7.527316 5.132934 48 H 6.710731 8.105310 9.917954 8.070463 5.680416 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507338 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522397 6.479089 6.126370 4.755357 4.377982 47 H 4.895800 6.910309 6.019847 4.914842 4.848756 48 H 3.518340 5.183180 4.621497 4.442043 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867118683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000043 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2350 1317. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000049 -0.000002895 -0.000001234 2 9 -0.000000947 -0.000001327 -0.000000266 3 9 0.000000963 0.000002816 0.000000903 4 8 0.000000450 0.000000849 0.000000189 5 7 -0.000001914 0.000000703 0.000000859 6 7 -0.000002120 0.000001372 0.000001008 7 7 -0.000002866 0.000002171 0.000001652 8 7 0.000000620 -0.000000894 -0.000000291 9 7 0.000001376 0.000001250 0.000000245 10 6 -0.000002542 0.000002194 0.000001624 11 6 -0.000002576 0.000001135 0.000001255 12 6 -0.000001307 -0.000000205 0.000000253 13 6 -0.000000120 -0.000000060 0.000000096 14 6 0.000000547 -0.000001066 -0.000000625 15 6 0.000001796 -0.000000873 -0.000000844 16 6 0.000000422 -0.000001519 -0.000000719 17 6 0.000000318 -0.000002636 -0.000001134 18 6 0.000000518 -0.000001471 -0.000000799 19 6 0.000000888 0.000000934 -0.000000223 20 6 0.000000563 -0.000000861 -0.000000568 21 6 0.000000240 -0.000001369 -0.000000699 22 6 0.000000485 -0.000000851 -0.000000461 23 6 0.000001101 0.000000160 -0.000000095 24 6 0.000001342 0.000000722 0.000000014 25 6 0.000001159 0.000000162 -0.000000196 26 6 -0.000000051 0.000000346 0.000000205 27 6 0.000000568 0.000001391 0.000000398 28 6 0.000000522 0.000001809 0.000000532 29 6 0.000000048 0.000001130 0.000000478 30 6 -0.000000401 0.000000064 0.000000141 31 6 -0.000000628 -0.000000186 -0.000000040 32 1 -0.000002749 0.000002892 0.000001927 33 1 -0.000002563 0.000000822 0.000001025 34 1 0.000000460 0.000000529 0.000000110 35 1 0.000000099 -0.000001713 -0.000000750 36 1 0.000000019 -0.000003236 -0.000001333 37 1 -0.000000249 -0.000002189 -0.000000818 38 1 0.000000073 -0.000001194 -0.000000525 39 1 0.000001789 0.000001562 0.000000136 40 1 0.000001510 0.000000540 -0.000000182 41 1 0.000000836 0.000001960 0.000000590 42 1 0.000000101 0.000001443 0.000000577 43 1 -0.000000802 -0.000000485 0.000000043 44 1 -0.000001860 -0.000000895 0.000000122 45 1 -0.000001468 -0.000000583 0.000000171 46 1 0.000002245 -0.000000215 -0.000000682 47 1 0.000002245 -0.000001616 -0.000001270 48 1 0.000001911 -0.000000616 -0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003236 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000051 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= -4.05D-11 DEPred=-2.93D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-5.71127822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91243 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10938 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 -0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 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 0.000164 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.186681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962973 7.948276 6.665625 2 9 0 -2.010520 10.803498 2.889482 3 9 0 2.351586 9.527670 -0.056470 4 8 0 1.107008 8.410717 4.443496 5 7 0 1.133755 11.171681 5.057079 6 7 0 2.183362 10.902671 5.859209 7 7 0 2.699729 12.558029 4.411470 8 7 0 -0.483233 7.355946 6.490830 9 7 0 3.712845 4.223814 12.038477 10 6 0 3.095150 11.758137 5.437178 11 6 0 1.460147 12.154695 4.198942 12 6 0 -0.086813 10.393278 5.138238 13 6 0 -0.044892 9.172964 4.183260 14 6 0 -1.330327 8.308377 4.366544 15 6 0 -1.303930 7.079800 3.447373 16 6 0 -1.463455 7.861252 5.799171 17 6 0 -2.194624 7.256384 8.036294 18 6 0 -0.876045 7.013162 7.769874 19 6 0 2.938081 4.697237 11.319832 20 6 0 0.107401 6.424085 8.696796 21 6 0 -0.143026 6.371348 10.074293 22 6 0 0.779584 5.802899 10.938218 23 6 0 1.975700 5.284906 10.427243 24 6 0 2.242305 5.339608 9.054885 25 6 0 1.310044 5.907150 8.199047 26 6 0 0.061696 9.664241 2.744584 27 6 0 1.175940 9.352372 1.966552 28 6 0 1.266823 9.841279 0.672429 29 6 0 0.287976 10.639882 0.103576 30 6 0 -0.828552 10.957023 0.870759 31 6 0 -0.919285 10.467362 2.162883 32 1 0 4.076021 11.811299 5.887828 33 1 0 0.771362 12.538935 3.458935 34 1 0 0.972247 7.973946 5.304224 35 1 0 -2.195424 8.928842 4.119146 36 1 0 -2.751107 7.052094 8.938928 37 1 0 -1.057098 6.791775 10.479502 38 1 0 0.584351 5.765215 12.003837 39 1 0 3.171206 4.936835 8.667229 40 1 0 1.505632 5.946968 7.133778 41 1 0 1.965944 8.735297 2.374547 42 1 0 0.401520 11.001165 -0.911365 43 1 0 -1.627571 11.577930 0.483189 44 1 0 -0.935370 11.038181 4.904233 45 1 0 -0.170913 10.053419 6.171995 46 1 0 -0.416198 6.479050 3.655958 47 1 0 -2.191971 6.465896 3.611633 48 1 0 -1.283454 7.386417 2.399197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828946 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660092 4.226032 4.800651 0.000000 5 N 5.455359 3.836730 5.507655 2.828449 0.000000 6 N 5.988616 5.139821 6.075705 3.061473 1.348130 7 N 7.641808 5.251787 5.409876 4.442745 2.188846 8 N 2.555488 5.214205 7.457863 2.798747 4.385217 9 N 9.343752 12.639354 13.276734 9.055621 10.181576 10 C 7.261196 5.785322 5.975621 4.018126 2.082180 11 C 6.583500 3.947904 5.079809 3.768540 1.345083 12 C 4.072252 2.987613 5.803453 2.416283 1.449926 13 C 4.022088 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978256 5.882704 2.440696 3.840189 15 C 3.723416 3.830984 5.624214 2.928519 5.027619 16 C 1.734033 4.174013 7.184707 2.957541 4.272603 17 C 1.716917 6.253446 9.556129 5.014126 5.939982 18 C 2.539502 6.282667 8.831309 4.117092 5.356476 19 C 8.188610 11.525878 12.373250 8.026628 9.186734 20 C 3.984471 7.575602 9.554489 4.799633 6.069646 21 C 4.696575 8.645982 10.900358 6.117800 7.060156 22 C 6.071608 9.877896 11.714447 7.006378 7.971013 23 C 6.755279 10.156902 11.315943 6.806654 8.012593 24 C 6.293539 9.271074 10.028390 5.655574 7.157123 25 C 4.977574 7.949330 9.074499 4.518100 6.133378 26 C 5.240966 2.369173 3.620518 2.355908 2.961304 27 C 6.417428 3.620925 2.346378 2.650796 3.586505 28 C 7.575819 4.072120 1.344007 4.036458 4.583975 29 C 7.802173 3.615401 2.349706 4.947211 5.053251 30 C 6.869409 2.344325 3.607781 4.795260 4.628390 31 C 5.549517 1.353413 4.062898 3.679246 3.617652 32 H 8.066930 6.859426 6.597221 4.739736 3.123490 33 H 6.730696 3.327895 4.891104 4.257254 2.134192 34 H 4.164136 4.768044 5.749233 0.974567 3.211335 35 H 2.834642 2.249577 6.202392 3.358529 4.122314 36 H 2.452740 7.156626 10.634055 6.077813 6.865268 37 H 4.417636 8.637786 11.406619 6.613448 7.306578 38 H 6.770950 10.732619 12.756574 8.026868 8.819817 39 H 7.120628 9.728843 9.891940 5.845399 7.487169 40 H 4.918621 7.345969 8.076926 3.669683 5.634589 41 H 6.582323 4.511638 2.585812 2.263553 3.718129 42 H 8.834632 4.505935 2.589361 5.990215 6.015610 43 H 7.292476 2.556685 4.508712 5.761354 5.358211 44 H 4.094043 2.295702 6.139568 3.359636 2.079053 45 H 3.531415 3.836882 6.740414 2.705413 2.048343 46 H 4.207468 4.672280 5.544081 2.582965 5.136757 47 H 3.481201 4.401048 6.593433 3.918876 5.940891 48 H 4.619402 3.527811 4.881474 3.307969 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482069 6.443342 0.000000 9 N 9.226581 11.342697 7.628480 0.000000 10 C 1.319579 1.359508 5.770121 10.036170 0.000000 11 C 2.201611 1.320761 5.661932 11.376811 2.088952 12 C 2.435770 3.602660 3.348438 10.005647 3.475211 13 C 3.281129 4.363907 2.969609 10.015943 4.256206 14 C 4.615671 5.856869 2.477354 10.048671 5.712438 15 C 5.708984 6.853449 3.164243 10.350447 6.722951 16 C 4.749011 6.427871 1.301754 8.885605 6.008130 17 C 6.099334 8.074743 2.308079 7.753203 7.416393 18 C 5.304611 7.403417 1.381215 6.859982 6.612613 19 C 8.300326 10.467775 6.487941 1.157946 9.191659 20 C 5.693790 7.918929 2.466475 5.385838 6.928481 21 C 6.611498 8.855724 3.731806 4.830907 7.810641 22 C 7.333117 9.587344 4.877081 3.508290 8.431378 23 C 7.243573 9.466364 5.082411 2.596086 8.249644 24 C 6.415878 8.595123 4.250712 3.508462 7.417052 25 C 5.585048 7.778891 2.869295 4.832008 6.711823 26 C 3.966871 4.255788 4.433908 11.371261 4.564680 27 C 4.309421 4.309964 5.216097 11.583681 4.638569 28 C 5.373014 4.838840 6.564554 12.912241 5.451602 29 C 6.065382 5.296583 7.223297 13.976320 6.130093 30 C 5.827453 5.248678 6.683726 13.808632 6.073665 31 C 4.845486 4.745976 5.348101 12.568448 5.338801 32 H 2.099663 2.152073 6.403170 9.774063 1.080750 33 H 3.229925 2.150880 6.134312 12.304556 3.150092 34 H 3.217490 4.979460 1.976963 8.180742 4.341025 35 H 5.108580 6.100735 3.321218 10.943525 6.142661 36 H 6.975715 8.973561 3.350934 7.706429 8.281775 37 H 6.981916 9.175208 4.069043 5.637125 8.205543 38 H 8.167420 10.404863 5.836386 3.487778 9.237978 39 H 6.667235 8.741646 4.893234 3.488135 7.547793 40 H 5.161670 7.248651 2.520751 5.647754 6.258970 41 H 4.109458 4.393264 4.984462 10.807251 4.448863 42 H 7.001810 6.003179 8.298368 14.986520 6.937770 43 H 6.624257 5.926003 7.431448 14.701284 6.846793 44 H 3.264480 3.970730 4.034919 10.905912 4.128856 45 H 2.522236 4.196797 2.734147 9.136929 3.756752 46 H 5.583946 6.872683 2.968154 9.612581 6.585672 47 H 6.624207 7.853824 3.464354 10.531167 7.700265 48 H 6.029473 6.830853 4.169262 11.308439 6.892999 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340076 1.550130 0.000000 14 C 4.754892 2.547283 1.559951 0.000000 15 C 5.827482 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956878 2.518745 1.506673 2.483359 17 C 7.216376 4.762530 4.810457 3.914175 4.677896 18 C 6.681670 4.355866 4.268414 3.669688 4.344139 19 C 10.416575 8.933474 8.936493 8.922323 9.254559 20 C 7.409487 5.334373 5.286921 4.936466 5.475240 21 C 8.398632 6.367394 6.524028 6.143302 6.765033 22 C 9.285813 7.447280 7.593850 7.342754 7.879357 23 C 9.287170 7.636949 7.628047 7.536794 7.918093 24 C 8.404604 6.804740 6.607467 6.599836 6.859172 25 C 7.419919 5.607593 5.350508 5.236938 5.548547 26 C 3.205181 2.506618 1.523976 2.531176 3.006357 27 C 3.594072 3.568981 2.537009 3.623709 3.675210 28 C 4.222033 4.698988 3.806990 4.768800 4.683465 29 C 4.521136 5.054612 4.348158 5.121300 5.137054 30 C 4.212999 4.367993 3.843130 4.414478 4.679507 31 C 3.557292 3.090507 2.553811 3.112281 3.643274 32 H 3.132580 4.461150 5.181534 6.619167 7.568803 33 H 1.081515 2.856636 3.538457 4.810247 5.840302 34 H 4.351823 2.646190 1.931004 2.508572 3.070566 35 H 4.876033 2.762130 2.165293 1.092967 2.159861 36 H 8.138714 5.719022 5.868395 4.950107 5.679108 37 H 8.633821 6.514704 6.807149 6.304204 7.042352 38 H 10.124666 8.306977 8.553953 8.274171 8.860407 39 H 8.659725 7.269198 6.956584 7.080041 7.201808 40 H 6.866674 5.127156 4.638613 4.612645 4.771428 41 H 3.908521 3.821086 2.739791 3.875011 3.818861 42 H 5.344770 6.099648 5.431097 6.173065 6.106084 43 H 4.865540 5.044484 4.688204 5.085153 5.396694 44 H 2.735423 1.091195 2.189014 2.810148 4.234036 45 H 3.311897 1.091434 2.178565 2.765694 4.189236 46 H 6.002370 4.198431 2.770034 2.164948 1.092005 47 H 6.785672 4.710259 3.502132 2.169575 1.092006 48 H 5.788170 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608746 5.702041 0.000000 20 C 3.595729 2.535411 1.474233 4.227892 0.000000 21 C 4.715932 3.024200 2.501917 3.721187 1.401068 22 C 5.973094 4.402238 3.774156 2.455041 2.421090 23 C 6.315410 5.195669 4.263911 1.438140 2.789752 24 C 5.539948 4.939424 3.765123 2.454939 2.421185 25 C 4.155745 3.758939 2.487255 3.722055 1.400473 26 C 3.861005 6.236261 5.758569 10.318895 6.777132 27 C 4.886596 7.252285 6.584914 10.595247 7.417063 28 C 6.136644 8.537552 7.934976 11.942422 8.798405 29 C 6.574808 8.974373 8.560384 12.966977 9.573347 30 C 5.854583 8.179594 7.946954 12.749728 9.092325 31 C 4.506719 6.814237 6.585720 11.490140 7.752044 32 H 6.804155 8.042646 7.147530 9.022830 7.256881 33 H 5.687867 7.593065 7.199466 11.312851 8.078825 34 H 2.488035 4.243604 3.227804 7.126630 3.828782 35 H 2.120851 4.259244 4.328788 9.803531 5.703656 36 H 3.488676 1.079887 2.209990 6.601584 2.936680 37 H 4.818133 2.734793 2.724679 4.588540 2.160855 38 H 6.861834 5.068302 4.649362 2.673665 3.405600 39 H 6.185310 5.879671 4.636446 2.673585 3.405832 40 H 3.776392 4.027531 2.685848 4.597476 2.150748 41 H 4.924711 7.180034 6.336576 9.862509 6.983316 42 H 7.639927 10.041113 9.638478 13.991992 10.646733 43 H 6.488474 8.720476 8.631203 13.624314 9.850664 44 H 3.342553 5.069271 4.941274 9.816878 6.063066 45 H 2.572014 3.923572 3.506221 8.053245 4.429914 46 H 2.756917 4.791074 4.173852 8.553421 5.068257 47 H 2.695010 4.494719 4.395694 9.426660 5.581016 48 H 3.437687 5.711742 5.399025 10.228918 6.520760 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407310 1.386966 0.000000 26 C 8.038015 9.086307 9.047941 7.954710 6.739827 27 C 8.738515 9.656431 9.421634 8.214858 7.122607 28 C 10.120431 11.042297 10.789784 9.564632 8.492892 29 C 10.854554 11.875502 11.751693 10.584812 9.432922 30 C 10.305503 11.423871 11.461375 10.390642 9.153065 31 C 8.942612 10.082156 10.175384 9.153645 7.886743 32 H 8.057290 8.513155 8.222618 7.434753 6.917467 33 H 9.090555 10.065482 10.130581 9.236268 8.169419 34 H 5.154193 6.040898 5.872238 4.756075 3.572919 35 H 6.798300 8.069816 8.394560 7.545698 6.169645 36 H 2.924817 4.245401 5.261249 5.280172 4.283838 37 H 1.084657 2.135813 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325988 9.129231 8.760776 7.498933 6.507950 42 H 11.933835 12.945174 12.795222 11.608957 10.477309 43 H 11.013703 12.184129 12.307312 11.285680 10.016077 44 H 7.009754 8.170570 8.489884 7.732998 6.498088 45 H 5.365291 6.456566 6.741943 6.029485 4.847032 46 H 6.425048 7.410694 7.279935 6.124899 4.893530 47 H 6.780345 7.934012 8.075689 7.110579 5.798333 48 H 7.825473 8.926283 8.915602 7.805036 6.523244 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532147 5.461978 6.242833 7.012780 7.067928 33 H 3.045947 3.541903 3.909916 3.885679 3.429406 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743141 4.022330 4.969864 5.021925 4.066186 36 H 7.287323 8.326284 9.605119 10.008581 9.167335 37 H 8.326567 9.165884 10.529898 11.147959 10.475183 38 H 10.060285 10.675428 12.061545 12.863376 12.365136 39 H 8.191163 8.269047 9.570636 10.685220 10.631353 40 H 5.930269 6.197233 7.547961 8.539899 8.353111 41 H 2.150819 1.082289 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746987 3.991184 4.918373 4.970063 4.035704 45 H 3.457270 4.471155 5.688349 6.113937 5.417757 46 H 3.347301 3.693911 4.799852 5.516140 5.289575 47 H 4.007518 4.730842 5.656447 5.989889 5.435211 48 H 2.667809 3.178173 3.938526 4.280690 3.910535 31 32 33 34 35 31 C 0.000000 32 H 6.374517 0.000000 33 H 2.971440 4.165303 0.000000 34 H 4.434302 4.969838 4.927938 0.000000 35 H 2.796880 7.125154 4.719160 3.514310 0.000000 36 H 7.806050 8.863911 8.517249 5.284340 5.202044 37 H 9.093684 8.522207 9.255348 5.683245 6.805657 38 H 11.009790 9.281835 10.905668 7.064968 8.938906 39 H 9.467068 7.470075 9.522474 5.036792 8.088381 40 H 7.143107 6.523011 7.582721 2.782159 5.628268 41 H 3.371854 5.124194 4.131657 3.185921 4.516422 42 H 3.388285 7.770927 4.647693 6.937098 6.028655 43 H 2.134573 7.861015 3.941254 6.556686 4.534347 44 H 2.800195 5.165192 2.693341 3.631601 2.579420 45 H 4.099315 4.605144 3.798206 2.526667 3.094754 46 H 4.288240 7.320803 6.178295 2.622837 3.062951 47 H 4.441885 8.546469 6.759177 3.892474 2.514694 48 H 3.111380 7.776510 5.647456 3.724588 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304517 0.000000 38 H 4.709034 2.464097 0.000000 39 H 6.294595 4.960210 4.302439 0.000000 40 H 4.753914 4.298273 4.959765 2.479108 0.000000 41 H 8.256805 8.866022 10.171204 7.448410 5.535064 42 H 11.070794 12.231042 13.937397 11.670336 9.564952 43 H 9.656347 11.097702 13.092195 11.580627 9.260401 44 H 5.955212 7.009308 8.973187 8.261387 6.070404 45 H 4.829210 5.475241 7.278014 6.601165 4.538586 46 H 5.804305 6.860707 8.437876 6.353010 4.008962 47 H 5.388537 6.968626 8.867243 7.527334 5.132939 48 H 6.710727 8.105317 9.917968 8.070482 5.680429 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485555 5.967397 4.507339 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522394 6.479091 6.126374 4.755355 4.377981 47 H 4.895796 6.910310 6.019851 4.914840 4.848757 48 H 3.518334 5.183181 4.621502 4.442043 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722456 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870351649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000059 -0.000005 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2260 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2260 856. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000164 -0.000002893 -0.000001147 2 9 -0.000000972 -0.000001346 -0.000000283 3 9 0.000001070 0.000002805 0.000000842 4 8 0.000000359 0.000000827 0.000000251 5 7 -0.000001873 0.000000754 0.000000900 6 7 -0.000002005 0.000001403 0.000001245 7 7 -0.000002884 0.000002158 0.000001627 8 7 0.000000543 -0.000000839 -0.000000852 9 7 0.000001287 0.000001211 0.000000162 10 6 -0.000002708 0.000002147 0.000001617 11 6 -0.000002309 0.000001262 0.000000933 12 6 -0.000001651 -0.000000264 0.000000381 13 6 0.000000033 0.000000016 -0.000000196 14 6 0.000000276 -0.000001266 -0.000000579 15 6 0.000001900 -0.000000814 -0.000000876 16 6 0.000000560 -0.000001424 -0.000000808 17 6 0.000000018 -0.000002496 -0.000001046 18 6 0.000000355 -0.000001493 -0.000000584 19 6 0.000001161 0.000000857 0.000000028 20 6 0.000000730 -0.000000921 -0.000000608 21 6 0.000000167 -0.000001371 -0.000000408 22 6 0.000000411 -0.000000923 -0.000000406 23 6 0.000000942 0.000000229 -0.000000231 24 6 0.000001504 0.000000705 0.000000090 25 6 0.000001199 0.000000220 -0.000000350 26 6 -0.000000048 0.000000416 0.000000155 27 6 0.000000327 0.000001541 0.000000516 28 6 0.000000533 0.000001758 0.000000683 29 6 0.000000027 0.000001109 0.000000424 30 6 -0.000000525 0.000000094 0.000000169 31 6 -0.000000311 -0.000000406 0.000000141 32 1 -0.000002815 0.000002916 0.000001935 33 1 -0.000002585 0.000000724 0.000001018 34 1 0.000000553 0.000000547 0.000000110 35 1 0.000000147 -0.000001786 -0.000000718 36 1 0.000000031 -0.000003219 -0.000001341 37 1 -0.000000269 -0.000002258 -0.000000861 38 1 0.000000044 -0.000001264 -0.000000555 39 1 0.000001812 0.000001603 0.000000121 40 1 0.000001522 0.000000613 -0.000000187 41 1 0.000000855 0.000001982 0.000000556 42 1 0.000000086 0.000001453 0.000000529 43 1 -0.000000819 -0.000000480 -0.000000010 44 1 -0.000001761 -0.000000902 0.000000172 45 1 -0.000001419 -0.000000532 0.000000139 46 1 0.000002193 -0.000000226 -0.000000702 47 1 0.000002253 -0.000001603 -0.000001277 48 1 0.000001892 -0.000000620 -0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003219 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000075 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= -1.05D-11 DEPred=-2.19D-11 R= 4.78D-01 Trust test= 4.78D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.26352138D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023881D-03 Quartic linear search produced a step of -0.33759. Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 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0.00000 0.00000 2.64651 R35 2.61897 0.00000 -0.00000 0.00000 0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04971 R37 2.64569 0.00000 0.00000 -0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 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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 0.000012 0.000004 NO Predicted change in Energy=-1.627759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962975 7.948271 6.665628 2 9 0 -2.010522 10.803496 2.889476 3 9 0 2.351588 9.527664 -0.056468 4 8 0 1.107006 8.410721 4.443499 5 7 0 1.133758 11.171686 5.057074 6 7 0 2.183360 10.902681 5.859213 7 7 0 2.699739 12.558024 4.411462 8 7 0 -0.483231 7.355956 6.490836 9 7 0 3.712844 4.223801 12.038473 10 6 0 3.095151 11.758141 5.437181 11 6 0 1.460158 12.154691 4.198930 12 6 0 -0.086813 10.393286 5.138235 13 6 0 -0.044893 9.172969 4.183262 14 6 0 -1.330329 8.308384 4.366549 15 6 0 -1.303937 7.079807 3.447378 16 6 0 -1.463454 7.861259 5.799176 17 6 0 -2.194626 7.256378 8.036295 18 6 0 -0.876045 7.013165 7.769878 19 6 0 2.938081 4.697228 11.319829 20 6 0 0.107403 6.424088 8.696798 21 6 0 -0.143031 6.371331 10.074293 22 6 0 0.779578 5.802879 10.938217 23 6 0 1.975702 5.284902 10.427242 24 6 0 2.242314 5.339623 9.054887 25 6 0 1.310053 5.907168 8.199050 26 6 0 0.061695 9.664241 2.744583 27 6 0 1.175941 9.352371 1.966553 28 6 0 1.266823 9.841273 0.672429 29 6 0 0.287975 10.639873 0.103572 30 6 0 -0.828554 10.957015 0.870754 31 6 0 -0.919286 10.467359 2.162879 32 1 0 4.076020 11.811306 5.887836 33 1 0 0.771378 12.538925 3.458915 34 1 0 0.972247 7.973956 5.304230 35 1 0 -2.195425 8.928851 4.119154 36 1 0 -2.751109 7.052081 8.938927 37 1 0 -1.057109 6.791745 10.479503 38 1 0 0.584339 5.765179 12.003834 39 1 0 3.171220 4.936862 8.667231 40 1 0 1.505647 5.947001 7.133783 41 1 0 1.965945 8.735298 2.374552 42 1 0 0.401519 11.001152 -0.911370 43 1 0 -1.627573 11.577918 0.483180 44 1 0 -0.935367 11.038190 4.904226 45 1 0 -0.170915 10.053432 6.171993 46 1 0 -0.416206 6.479056 3.655959 47 1 0 -2.191979 6.465904 3.611642 48 1 0 -1.283466 7.386424 2.399202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828954 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660093 4.226031 4.800651 0.000000 5 N 5.455371 3.836736 5.507652 2.828448 0.000000 6 N 5.988623 5.139827 6.075710 3.061478 1.348130 7 N 7.641821 5.251797 5.409870 4.442741 2.188846 8 N 2.555487 5.214205 7.457862 2.798745 4.385216 9 N 9.343752 12.639361 13.276731 9.055624 10.181587 10 C 7.261204 5.785330 5.975625 4.018127 2.082180 11 C 6.583515 3.947913 5.079796 3.768534 1.345083 12 C 4.072265 2.987615 5.803450 2.416284 1.449926 13 C 4.022093 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882706 2.440696 3.840189 15 C 3.723408 3.830976 5.624216 2.928522 5.027619 16 C 1.734033 4.174014 7.184707 2.957539 4.272605 17 C 1.716917 6.253454 9.556130 5.014127 5.939994 18 C 2.539501 6.282672 8.831308 4.117092 5.356482 19 C 8.188610 11.525885 12.373246 8.026629 9.186745 20 C 3.984471 7.575606 9.554487 4.799633 6.069653 21 C 4.696576 8.645994 10.900362 6.117806 7.060176 22 C 6.071609 9.877908 11.714450 7.006384 7.971034 23 C 6.755280 10.156908 11.315940 6.806656 8.012603 24 C 6.293539 9.271074 10.028381 5.655569 7.157119 25 C 4.977575 7.949328 9.074490 4.518093 6.133371 26 C 5.240971 2.369173 3.620518 2.355908 2.961304 27 C 6.417431 3.620924 2.346378 2.650796 3.586503 28 C 7.575822 4.072120 1.344007 4.036458 4.583974 29 C 7.802177 3.615401 2.349706 4.947211 5.053252 30 C 6.869415 2.344325 3.607781 4.795260 4.628394 31 C 5.549523 1.353413 4.062899 3.679245 3.617655 32 H 8.066936 6.859435 6.597230 4.739740 3.123489 33 H 6.730714 3.327904 4.891081 4.257244 2.134192 34 H 4.164137 4.768044 5.749233 0.974567 3.211330 35 H 2.834643 2.249575 6.202397 3.358529 4.122313 36 H 2.452740 7.156636 10.634057 6.077815 6.865284 37 H 4.417637 8.637803 11.406627 6.613457 7.306608 38 H 6.770951 10.732635 12.756581 8.026876 8.819845 39 H 7.120628 9.728838 9.891925 5.845390 7.487156 40 H 4.918621 7.345960 8.076910 3.669667 5.634568 41 H 6.582325 4.511638 2.585811 2.263552 3.718124 42 H 8.834637 4.505935 2.589361 5.990215 6.015612 43 H 7.292482 2.556686 4.508712 5.761354 5.358216 44 H 4.094061 2.295704 6.139564 3.359636 2.079053 45 H 3.531427 3.836882 6.740413 2.705415 2.048342 46 H 4.207461 4.672271 5.544079 2.582968 5.136758 47 H 3.481189 4.401040 6.593436 3.918878 5.940891 48 H 4.619395 3.527798 4.881479 3.307974 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482065 6.443338 0.000000 9 N 9.226593 11.342705 7.628481 0.000000 10 C 1.319579 1.359508 5.770116 10.036180 0.000000 11 C 2.201611 1.320761 5.661930 11.376821 2.088952 12 C 2.435770 3.602660 3.348440 10.005660 3.475211 13 C 3.281132 4.363906 2.969609 10.015948 4.256208 14 C 4.615672 5.856869 2.477355 10.048673 5.712439 15 C 5.708989 6.853448 3.164246 10.350448 6.722954 16 C 4.749011 6.427872 1.301753 8.885606 6.008129 17 C 6.099342 8.074756 2.308080 7.753203 7.416402 18 C 5.304614 7.403421 1.381215 6.859983 6.612615 19 C 8.300336 10.467782 6.487942 1.157946 9.191666 20 C 5.693794 7.918933 2.466475 5.385839 6.928483 21 C 6.611515 8.855743 3.731808 4.830907 7.810657 22 C 7.333135 9.587364 4.877083 3.508290 8.431396 23 C 7.243580 9.466370 5.082412 2.596086 8.249650 24 C 6.415872 8.595112 4.250712 3.508462 7.417042 25 C 5.585038 7.778878 2.869294 4.832008 6.711810 26 C 3.966877 4.255789 4.433907 11.371265 4.564686 27 C 4.309426 4.309960 5.216096 11.583682 4.638572 28 C 5.373021 4.838838 6.564553 12.912241 5.451607 29 C 6.065390 5.296587 7.223296 13.976322 6.130101 30 C 5.827461 5.248686 6.683726 13.808636 6.073674 31 C 4.845493 4.745983 5.348100 12.568453 5.338809 32 H 2.099663 2.152073 6.403165 9.774071 1.080750 33 H 3.229925 2.150880 6.134310 12.304566 3.150092 34 H 3.217487 4.979452 1.976961 8.180743 4.341020 35 H 5.108578 6.100736 3.321217 10.943526 6.142661 36 H 6.975725 8.973578 3.350934 7.706429 8.281787 37 H 6.981942 9.175239 4.069045 5.637125 8.205570 38 H 8.167446 10.404892 5.836388 3.487778 9.238004 39 H 6.667220 8.741623 4.893233 3.488135 7.547772 40 H 5.161646 7.248622 2.520749 5.647754 6.258941 41 H 4.109462 4.393255 4.984461 10.807250 4.448863 42 H 7.001818 6.003184 8.298367 14.986521 6.937780 43 H 6.624265 5.926014 7.431448 14.701289 6.846804 44 H 3.264479 3.970731 4.034923 10.905928 4.128855 45 H 2.522234 4.196797 2.734150 9.136946 3.756750 46 H 5.583952 6.872682 2.968160 9.612584 6.585676 47 H 6.624210 7.853824 3.464358 10.531166 7.700267 48 H 6.029479 6.830854 4.169265 11.308441 6.893005 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340073 1.550131 0.000000 14 C 4.754892 2.547283 1.559951 0.000000 15 C 5.827478 3.914018 2.551087 1.534592 0.000000 16 C 5.435242 2.956881 2.518746 1.506673 2.483358 17 C 7.216390 4.762544 4.810462 3.914175 4.677891 18 C 6.681677 4.355875 4.268417 3.669688 4.344138 19 C 10.416584 8.933486 8.936498 8.922325 9.254561 20 C 7.409493 5.334382 5.286923 4.936467 5.475241 21 C 8.398653 6.367414 6.524038 6.143305 6.765031 22 C 9.285834 7.447299 7.593859 7.342757 7.879356 23 C 9.287178 7.636960 7.628051 7.536795 7.918094 24 C 8.404597 6.804741 6.607465 6.599836 6.859176 25 C 7.419909 5.607591 5.350504 5.236938 5.548551 26 C 3.205178 2.506617 1.523976 2.531176 3.006355 27 C 3.594062 3.568979 2.537009 3.623710 3.675212 28 C 4.222024 4.698986 3.806990 4.768802 4.683465 29 C 4.521133 5.054612 4.348157 5.121301 5.137051 30 C 4.213002 4.367993 3.843130 4.414477 4.679500 31 C 3.557295 3.090508 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181537 6.619168 7.568809 33 H 1.081515 2.856637 3.538451 4.810245 5.840295 34 H 4.351815 2.646189 1.931004 2.508574 3.070573 35 H 4.876033 2.762127 2.165293 1.092967 2.159861 36 H 8.138733 5.719037 5.868401 4.950107 5.679101 37 H 8.633853 6.514731 6.807163 6.304209 7.042349 38 H 10.124696 8.307002 8.553965 8.274175 8.860405 39 H 8.659706 7.269192 6.956577 7.080040 7.201813 40 H 6.866648 5.127143 4.638601 4.612643 4.771435 41 H 3.908507 3.821084 2.739791 3.875014 3.818866 42 H 5.344767 6.099647 5.431097 6.173065 6.106080 43 H 4.865547 5.044485 4.688204 5.085152 5.396686 44 H 2.735426 1.091195 2.189014 2.810149 4.234035 45 H 3.311897 1.091434 2.178566 2.765694 4.189238 46 H 6.002366 4.198433 2.770034 2.164948 1.092005 47 H 6.785669 4.710259 3.502132 2.169575 1.092006 48 H 5.788166 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430061 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608746 5.702041 0.000000 20 C 3.595729 2.535411 1.474233 4.227892 0.000000 21 C 4.715934 3.024200 2.501918 3.721187 1.401068 22 C 5.973095 4.402238 3.774156 2.455041 2.421090 23 C 6.315410 5.195669 4.263911 1.438140 2.789753 24 C 5.539948 4.939425 3.765123 2.454939 2.421185 25 C 4.155744 3.758940 2.487256 3.722055 1.400473 26 C 3.861005 6.236265 5.758571 10.318898 6.777134 27 C 4.886596 7.252287 6.584915 10.595247 7.417063 28 C 6.136645 8.537555 7.934977 11.942422 8.798404 29 C 6.574808 8.974377 8.560385 12.966978 9.573348 30 C 5.854584 8.179600 7.946957 12.749731 9.092328 31 C 4.506720 6.814243 6.585724 11.490145 7.752047 32 H 6.804154 8.042652 7.147530 9.022835 7.256881 33 H 5.687870 7.593082 7.199474 11.312859 8.078832 34 H 2.488034 4.243605 3.227804 7.126632 3.828781 35 H 2.120851 4.259245 4.328788 9.803533 5.703656 36 H 3.488676 1.079887 2.209991 6.601585 2.936681 37 H 4.818136 2.734793 2.724679 4.588540 2.160855 38 H 6.861836 5.068302 4.649363 2.673665 3.405600 39 H 6.185309 5.879672 4.636446 2.673585 3.405832 40 H 3.776390 4.027533 2.685848 4.597476 2.150748 41 H 4.924711 7.180035 6.336576 9.862507 6.983314 42 H 7.639927 10.041117 9.638479 13.991992 10.646733 43 H 6.488475 8.720482 8.631207 13.624319 9.850667 44 H 3.342560 5.069290 4.941286 9.816892 6.063079 45 H 2.572017 3.923588 3.506233 8.053260 4.429926 46 H 2.756918 4.791070 4.173853 8.553424 5.068259 47 H 2.695008 4.494710 4.395692 9.426659 5.581015 48 H 3.437686 5.711737 5.399025 10.228921 6.520761 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038023 9.086314 9.047943 7.954706 6.739822 27 C 8.738520 9.656436 9.421634 8.214851 7.122600 28 C 10.120437 11.042302 10.789783 9.564624 8.492884 29 C 10.854561 11.875509 11.751694 10.584807 9.432916 30 C 10.305512 11.423880 11.461378 10.390638 9.153061 31 C 8.942622 10.082166 10.175387 9.153642 7.886739 32 H 8.057304 8.513171 8.222621 7.434741 6.917451 33 H 9.090577 10.065503 10.130589 9.236260 8.169410 34 H 5.154198 6.040903 5.872239 4.756071 3.572913 35 H 6.798303 8.069819 8.394561 7.545698 6.169643 36 H 2.924816 4.245400 5.261250 5.280174 4.283840 37 H 1.084657 2.135813 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325992 9.129234 8.760774 7.498925 6.507941 42 H 11.933842 12.945181 12.795222 11.608950 10.477303 43 H 11.013713 12.184140 12.307316 11.285678 10.016072 44 H 7.009777 8.170592 8.489898 7.733002 6.498090 45 H 5.365314 6.456589 6.741958 6.029490 4.847033 46 H 6.425048 7.410695 7.279938 6.124905 4.893536 47 H 6.780339 7.934007 8.075688 7.110583 5.798339 48 H 7.825473 8.926284 8.915604 7.805041 6.523249 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532154 5.461985 6.242843 7.012792 7.067940 33 H 3.045937 3.541884 3.909897 3.885667 3.429403 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743143 4.022333 4.969868 5.021929 4.066188 36 H 7.287328 8.326287 9.605122 10.008585 9.167341 37 H 8.326580 9.165895 10.529909 11.147972 10.475198 38 H 10.060297 10.675437 12.061554 12.863387 12.365149 39 H 8.191154 8.269035 9.570623 10.685209 10.631344 40 H 5.930257 6.197218 7.547946 8.539885 8.353099 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918369 4.970060 4.035703 45 H 3.457269 4.471155 5.688348 6.113937 5.417756 46 H 3.347297 3.693909 4.799848 5.516133 5.289567 47 H 4.007517 4.730845 5.656448 5.989886 5.435206 48 H 2.667807 3.178178 3.938528 4.280686 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374526 0.000000 33 H 2.971438 4.165303 0.000000 34 H 4.434303 4.969834 4.927928 0.000000 35 H 2.796882 7.125154 4.719161 3.514311 0.000000 36 H 7.806057 8.863920 8.517271 5.284341 5.202044 37 H 9.093699 8.522231 9.255382 5.683252 6.805661 38 H 11.009804 9.281860 10.905699 7.064974 8.938909 39 H 9.467060 7.470052 9.522455 5.036784 8.088378 40 H 7.143096 6.522981 7.582696 2.782144 5.628264 41 H 3.371854 5.124198 4.131635 3.185921 4.516426 42 H 3.388285 7.770941 4.647681 6.937099 6.028659 43 H 2.134573 7.861028 3.941257 6.556686 4.534349 44 H 2.800194 5.165191 2.693345 3.631601 2.579418 45 H 4.099315 4.605141 3.798208 2.526667 3.094749 46 H 4.288232 7.320810 6.178285 2.622847 3.062951 47 H 4.441880 8.546473 6.759172 3.892481 2.514694 48 H 3.111372 7.776518 5.647446 3.724597 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304514 0.000000 38 H 4.709033 2.464097 0.000000 39 H 6.294598 4.960210 4.302439 0.000000 40 H 4.753917 4.298273 4.959765 2.479108 0.000000 41 H 8.256806 8.866030 10.171211 7.448397 5.535048 42 H 11.070799 12.231055 13.937408 11.670324 9.564938 43 H 9.656355 11.097718 13.092210 11.580619 9.260390 44 H 5.955233 7.009339 8.973216 8.261384 6.070394 45 H 4.829227 5.475271 7.278042 6.601164 4.538577 46 H 5.804299 6.860705 8.437875 6.353018 4.008972 47 H 5.388525 6.968616 8.867235 7.527341 5.132950 48 H 6.710720 8.105315 9.917968 8.070487 5.680435 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485552 5.967394 4.507338 0.000000 45 H 4.552384 7.169371 6.067001 1.778024 0.000000 46 H 3.522397 6.479084 6.126364 4.755355 4.377985 47 H 4.895802 6.910307 6.019844 4.914840 4.848758 48 H 3.518344 5.183177 4.621491 4.442039 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865558912 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1397 190. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2402 625. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000060 -0.000002821 -0.000001189 2 9 -0.000000980 -0.000001315 -0.000000260 3 9 0.000000975 0.000002820 0.000000898 4 8 0.000000428 0.000000915 0.000000240 5 7 -0.000002035 0.000000655 0.000000809 6 7 -0.000002031 0.000001446 0.000001161 7 7 -0.000002918 0.000002104 0.000001661 8 7 0.000000596 -0.000001084 -0.000000544 9 7 0.000001278 0.000001301 0.000000150 10 6 -0.000002558 0.000002199 0.000001582 11 6 -0.000002424 0.000001255 0.000001183 12 6 -0.000001377 -0.000000271 0.000000217 13 6 -0.000000078 -0.000000033 0.000000026 14 6 0.000000488 -0.000001115 -0.000000564 15 6 0.000001871 -0.000000868 -0.000000858 16 6 0.000000377 -0.000001439 -0.000000726 17 6 0.000000266 -0.000002526 -0.000001117 18 6 0.000000466 -0.000001487 -0.000000695 19 6 0.000001319 0.000000665 0.000000179 20 6 0.000000624 -0.000000888 -0.000000520 21 6 0.000000195 -0.000001425 -0.000000696 22 6 0.000000259 -0.000000749 -0.000000403 23 6 0.000000909 0.000000281 -0.000000251 24 6 0.000001386 0.000000722 -0.000000224 25 6 0.000001163 0.000000246 -0.000000235 26 6 -0.000000063 0.000000342 0.000000200 27 6 0.000000502 0.000001436 0.000000434 28 6 0.000000545 0.000001796 0.000000549 29 6 0.000000036 0.000001126 0.000000485 30 6 -0.000000441 0.000000077 0.000000129 31 6 -0.000000511 -0.000000255 -0.000000004 32 1 -0.000002766 0.000002885 0.000001929 33 1 -0.000002581 0.000000783 0.000001041 34 1 0.000000464 0.000000496 0.000000074 35 1 0.000000092 -0.000001771 -0.000000753 36 1 0.000000043 -0.000003197 -0.000001322 37 1 -0.000000240 -0.000002196 -0.000000828 38 1 0.000000087 -0.000001213 -0.000000490 39 1 0.000001835 0.000001543 0.000000145 40 1 0.000001513 0.000000550 -0.000000167 41 1 0.000000843 0.000001966 0.000000579 42 1 0.000000101 0.000001446 0.000000565 43 1 -0.000000805 -0.000000486 0.000000029 44 1 -0.000001836 -0.000000870 0.000000151 45 1 -0.000001457 -0.000000601 0.000000173 46 1 0.000002223 -0.000000211 -0.000000687 47 1 0.000002254 -0.000001613 -0.000001272 48 1 0.000001905 -0.000000618 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003197 RMS 0.000001225 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 0.000000051 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= 1.50D-11 DEPred=-1.63D-11 R=-9.22D-01 Trust test=-9.22D-01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-5.08454125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 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2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04971 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 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0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.103224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962954 7.948335 6.665647 2 9 0 -2.010524 10.803484 2.889470 3 9 0 2.351598 9.527669 -0.056463 4 8 0 1.107016 8.410733 4.443507 5 7 0 1.133739 11.171702 5.057071 6 7 0 2.183347 10.902707 5.859206 7 7 0 2.699705 12.558055 4.411453 8 7 0 -0.483231 7.355939 6.490831 9 7 0 3.712828 4.223750 12.038460 10 6 0 3.095129 11.758176 5.437169 11 6 0 1.460126 12.154712 4.198927 12 6 0 -0.086822 10.393288 5.138234 13 6 0 -0.044889 9.172971 4.183263 14 6 0 -1.330319 8.308374 4.366547 15 6 0 -1.303906 7.079790 3.447387 16 6 0 -1.463448 7.861263 5.799178 17 6 0 -2.194609 7.256437 8.036314 18 6 0 -0.876039 7.013178 7.769883 19 6 0 2.938068 4.697186 11.319820 20 6 0 0.107403 6.424083 8.696799 21 6 0 -0.143022 6.371341 10.074297 22 6 0 0.779583 5.802876 10.938217 23 6 0 1.975692 5.284872 10.427236 24 6 0 2.242295 5.339578 9.054878 25 6 0 1.310038 5.907136 8.199045 26 6 0 0.061700 9.664240 2.744583 27 6 0 1.175948 9.352374 1.966556 28 6 0 1.266831 9.841274 0.672431 29 6 0 0.287979 10.639868 0.103571 30 6 0 -0.828553 10.957005 0.870750 31 6 0 -0.919285 10.467351 2.162876 32 1 0 4.076000 11.811348 5.887820 33 1 0 0.771339 12.538941 3.458916 34 1 0 0.972251 7.973955 5.304230 35 1 0 -2.195419 8.928830 4.119139 36 1 0 -2.751087 7.052171 8.938956 37 1 0 -1.057088 6.791775 10.479510 38 1 0 0.584351 5.765188 12.003836 39 1 0 3.171190 4.936796 8.667218 40 1 0 1.505625 5.946958 7.133776 41 1 0 1.965955 8.735306 2.374557 42 1 0 0.401524 11.001146 -0.911372 43 1 0 -1.627575 11.577905 0.483174 44 1 0 -0.935384 11.038183 4.904226 45 1 0 -0.170919 10.053433 6.171992 46 1 0 -0.416172 6.479048 3.655982 47 1 0 -2.191944 6.465881 3.611648 48 1 0 -1.283427 7.386398 2.399209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828924 0.000000 3 F 8.713525 5.416118 0.000000 4 O 4.660083 4.226031 4.800652 0.000000 5 N 5.455319 3.836727 5.507655 2.828449 0.000000 6 N 5.988578 5.139818 6.075704 3.061475 1.348130 7 N 7.641768 5.251782 5.409870 4.442743 2.188846 8 N 2.555488 5.214211 7.457864 2.798752 4.385238 9 N 9.343753 12.639370 13.276735 9.055629 10.181627 10 C 7.261158 5.785318 5.975617 4.018125 2.082180 11 C 6.583460 3.947899 5.079805 3.768538 1.345083 12 C 4.072213 2.987613 5.803453 2.416282 1.449926 13 C 4.022072 2.862899 4.883056 1.405567 2.479442 14 C 2.842708 2.978256 5.882704 2.440696 3.840189 15 C 3.723440 3.830989 5.624215 2.928517 5.027619 16 C 1.734032 4.174009 7.184707 2.957540 4.272600 17 C 1.716917 6.253434 9.556126 5.014119 5.939957 18 C 2.539502 6.282667 8.831308 4.117092 5.356480 19 C 8.188611 11.525894 12.373250 8.026635 9.186782 20 C 3.984471 7.575608 9.554489 4.799635 6.069668 21 C 4.696575 8.645992 10.900359 6.117803 7.060180 22 C 6.071608 9.877910 11.714448 7.006382 7.971047 23 C 6.755280 10.156915 11.315944 6.806660 8.012635 24 C 6.293540 9.271083 10.028390 5.655581 7.157166 25 C 4.977576 7.949336 9.074498 4.518106 6.133411 26 C 5.240954 2.369173 3.620518 2.355908 2.961303 27 C 6.417421 3.620924 2.346378 2.650797 3.586505 28 C 7.575812 4.072120 1.344007 4.036459 4.583974 29 C 7.802164 3.615401 2.349706 4.947212 5.053249 30 C 6.869396 2.344325 3.607781 4.795260 4.628388 31 C 5.549502 1.353413 4.062898 3.679246 3.617650 32 H 8.066892 6.859422 6.597216 4.739736 3.123490 33 H 6.730656 3.327889 4.891101 4.257252 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211347 35 H 2.834640 2.249577 6.202389 3.358529 4.122316 36 H 2.452740 7.156610 10.634052 6.077805 6.865234 37 H 4.417636 8.637798 11.406621 6.613449 7.306595 38 H 6.770950 10.732635 12.756576 8.026871 8.819850 39 H 7.120630 9.728851 9.891939 5.845407 7.487216 40 H 4.918622 7.345970 8.076924 3.669690 5.634621 41 H 6.582318 4.511638 2.585812 2.263554 3.718130 42 H 8.834624 4.505935 2.589361 5.990216 6.015609 43 H 7.292461 2.556686 4.508712 5.761354 5.358208 44 H 4.093995 2.295703 6.139572 3.359636 2.079053 45 H 3.531372 3.836883 6.740414 2.705410 2.048342 46 H 4.207491 4.672285 5.544086 2.582963 5.136757 47 H 3.481241 4.401052 6.593433 3.918875 5.940890 48 H 4.619424 3.527819 4.881472 3.307965 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482093 6.443362 0.000000 9 N 9.226645 11.342765 7.628480 0.000000 10 C 1.319579 1.359508 5.770144 10.036243 0.000000 11 C 2.201611 1.320761 5.661951 11.376868 2.088952 12 C 2.435770 3.602660 3.348455 10.005682 3.475211 13 C 3.281130 4.363905 2.969617 10.015955 4.256205 14 C 4.615673 5.856867 2.477352 10.048669 5.712438 15 C 5.708985 6.853446 3.164225 10.350417 6.722949 16 C 4.749010 6.427867 1.301754 8.885606 6.008128 17 C 6.099310 8.074719 2.308080 7.753204 7.416369 18 C 5.304617 7.403422 1.381215 6.859983 6.612619 19 C 8.300385 10.467837 6.487941 1.157946 9.191726 20 C 5.693817 7.918954 2.466475 5.385839 6.928509 21 C 6.611525 8.855751 3.731809 4.830907 7.810670 22 C 7.333156 9.587386 4.877083 3.508291 8.431422 23 C 7.243624 9.466417 5.082411 2.596087 8.249701 24 C 6.415933 8.595175 4.250710 3.508462 7.417111 25 C 5.585091 7.778930 2.869292 4.832008 6.711868 26 C 3.966871 4.255784 4.433912 11.371272 4.564677 27 C 4.309421 4.309959 5.216100 11.583687 4.638566 28 C 5.373013 4.838834 6.564555 12.912246 5.451597 29 C 6.065380 5.296575 7.223299 13.976328 6.130087 30 C 5.827451 5.248671 6.683730 13.808643 6.073659 31 C 4.845484 4.745970 5.348105 12.568461 5.338796 32 H 2.099663 2.152073 6.403194 9.774146 1.080750 33 H 3.229925 2.150880 6.134327 12.304606 3.150092 34 H 3.217505 4.979470 1.976966 8.180749 4.341038 35 H 5.108583 6.100735 3.321220 10.943529 6.142662 36 H 6.975681 8.973527 3.350934 7.706432 8.281741 37 H 6.981933 9.175228 4.069048 5.637125 8.205562 38 H 8.167458 10.404905 5.836389 3.487778 9.238021 39 H 6.667297 8.741706 4.893230 3.488135 7.547862 40 H 5.161713 7.248688 2.520744 5.647754 6.259014 41 H 4.109460 4.393261 4.984463 10.807254 4.448861 42 H 7.001808 6.003171 8.298370 14.986527 6.937764 43 H 6.624254 5.925996 7.431451 14.701298 6.846788 44 H 3.264480 3.970732 4.034932 10.905947 4.128857 45 H 2.522235 4.196798 2.734168 9.136966 3.756751 46 H 5.583946 6.872681 2.968131 9.612541 6.585670 47 H 6.624207 7.853822 3.464333 10.531128 7.700264 48 H 6.029472 6.830850 4.169246 11.308407 6.892996 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340074 1.550130 0.000000 14 C 4.754891 2.547283 1.559952 0.000000 15 C 5.827480 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956873 2.518743 1.506673 2.483359 17 C 7.216351 4.762507 4.810447 3.914174 4.677906 18 C 6.681674 4.355868 4.268414 3.669687 4.344131 19 C 10.416627 8.933507 8.936505 8.922321 9.254531 20 C 7.409509 5.334388 5.286926 4.936464 5.475223 21 C 8.398657 6.367412 6.524036 6.143304 6.765019 22 C 9.285849 7.447304 7.593859 7.342755 7.879338 23 C 9.287214 7.636978 7.628058 7.536792 7.918067 24 C 8.404647 6.804768 6.607477 6.599831 6.859142 25 C 7.419951 5.607615 5.350515 5.236933 5.548520 26 C 3.205177 2.506618 1.523976 2.531176 3.006359 27 C 3.594069 3.568982 2.537009 3.623708 3.675211 28 C 4.222029 4.698988 3.806990 4.768800 4.683467 29 C 4.521130 5.054613 4.348157 5.121300 5.137058 30 C 4.212993 4.367993 3.843130 4.414478 4.679511 31 C 3.557286 3.090508 2.553811 3.112281 3.643278 32 H 3.132580 4.461150 5.181533 6.619168 7.568801 33 H 1.081515 2.856637 3.538455 4.810245 5.840300 34 H 4.351832 2.646198 1.931005 2.508568 3.070552 35 H 4.876032 2.762132 2.165294 1.092967 2.159861 36 H 8.138680 5.718991 5.868383 4.950107 5.679122 37 H 8.633839 6.514717 6.807156 6.304209 7.042345 38 H 10.124703 8.307002 8.553964 8.274173 8.860390 39 H 8.659773 7.269228 6.956593 7.080034 7.201773 40 H 6.866704 5.127176 4.638618 4.612637 4.771398 41 H 3.908519 3.821087 2.739792 3.875011 3.818860 42 H 5.344764 6.099648 5.431096 6.173064 6.106088 43 H 4.865534 5.044484 4.688204 5.085153 5.396699 44 H 2.735426 1.091195 2.189015 2.810147 4.234036 45 H 3.311898 1.091435 2.178564 2.765696 4.189235 46 H 6.002369 4.198430 2.770035 2.164948 1.092005 47 H 6.785670 4.710259 3.502132 2.169575 1.092006 48 H 5.788168 4.239754 2.812235 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608747 5.702042 0.000000 20 C 3.595729 2.535411 1.474233 4.227893 0.000000 21 C 4.715934 3.024199 2.501918 3.721187 1.401068 22 C 5.973095 4.402238 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539947 4.939426 3.765123 2.454939 2.421185 25 C 4.155743 3.758942 2.487256 3.722055 1.400474 26 C 3.861003 6.236253 5.758569 10.318904 6.777136 27 C 4.886595 7.252280 6.584914 10.595253 7.417065 28 C 6.136643 8.537548 7.934976 11.942427 8.798406 29 C 6.574806 8.974367 8.560383 12.966984 9.573349 30 C 5.854580 8.179586 7.946953 12.749738 9.092329 31 C 4.506717 6.814228 6.585720 11.490152 7.752048 32 H 6.804154 8.042623 7.147537 9.022905 7.256911 33 H 5.687861 7.593041 7.199468 11.312897 8.078843 34 H 2.488031 4.243597 3.227803 7.126638 3.828784 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601587 2.936681 37 H 4.818137 2.734789 2.724680 4.588540 2.160855 38 H 6.861836 5.068300 4.649363 2.673666 3.405600 39 H 6.185307 5.879674 4.636446 2.673585 3.405832 40 H 3.776388 4.027535 2.685848 4.597476 2.150748 41 H 4.924711 7.180030 6.336575 9.862512 6.983316 42 H 7.639925 10.041107 9.638477 13.991998 10.646735 43 H 6.488471 8.720467 8.631203 13.624327 9.850668 44 H 3.342545 5.069243 4.941272 9.816909 6.063079 45 H 2.572009 3.923545 3.506223 8.053279 4.429932 46 H 2.756917 4.791083 4.173841 8.553383 5.068233 47 H 2.695012 4.494737 4.395687 9.426623 5.580996 48 H 3.437687 5.711751 5.399018 10.228889 6.520744 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038021 9.086314 9.047949 7.954716 6.739831 27 C 8.738518 9.656435 9.421638 8.214861 7.122609 28 C 10.120434 11.042301 10.789787 9.564634 8.492892 29 C 10.854559 11.875509 11.751698 10.584816 9.432924 30 C 10.305510 11.423880 11.461384 10.390647 9.153068 31 C 8.942620 10.082167 10.175394 9.153652 7.886747 32 H 8.057321 8.513202 8.222682 7.434820 6.917516 33 H 9.090578 10.065514 10.130620 9.236305 8.169446 34 H 5.154196 6.040903 5.872244 4.756082 3.572925 35 H 6.798308 8.069823 8.394563 7.545698 6.169643 36 H 2.924813 4.245399 5.261251 5.280177 4.283843 37 H 1.084657 2.135813 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155931 1.084140 2.150496 40 H 3.397764 3.875780 3.392079 2.145280 1.083807 41 H 8.325989 9.129232 8.760778 7.498934 6.507951 42 H 11.933840 12.945180 12.795227 11.608959 10.477310 43 H 11.013712 12.184141 12.307322 11.285687 10.016080 44 H 7.009770 8.170593 8.489911 7.733023 6.498107 45 H 5.365311 6.456593 6.741974 6.029516 4.847057 46 H 6.425027 7.410666 7.279900 6.124860 4.893496 47 H 6.780328 7.933988 8.075656 7.110541 5.798301 48 H 7.825461 8.926265 8.915576 7.805006 6.523218 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532144 5.461975 6.242828 7.012774 7.067923 33 H 3.045943 3.541900 3.909912 3.885673 3.429399 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743140 4.022328 4.969862 5.021923 4.066184 36 H 7.287313 8.326278 9.605113 10.008573 9.167324 37 H 8.326574 9.165888 10.529902 11.147966 10.475192 38 H 10.060294 10.675433 12.061550 12.863384 12.365147 39 H 8.191169 8.269050 9.570637 10.685222 10.631358 40 H 5.930271 6.197234 7.547960 8.539897 8.353111 41 H 2.150819 1.082289 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746990 3.991188 4.918377 4.970067 4.035708 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347305 3.693915 4.799858 5.516147 5.289582 47 H 4.007519 4.730842 5.656448 5.989891 5.435215 48 H 2.667810 3.178172 3.938527 4.280693 3.910542 31 32 33 34 35 31 C 0.000000 32 H 6.374513 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434302 4.969851 4.927945 0.000000 35 H 2.796879 7.125156 4.719158 3.514308 0.000000 36 H 7.806037 8.863877 8.517216 5.284332 5.202043 37 H 9.093693 8.522226 9.255366 5.683246 6.805668 38 H 11.009803 9.281882 10.905703 7.064972 8.938915 39 H 9.467074 7.470154 9.522515 5.036800 8.088377 40 H 7.143108 6.523060 7.582744 2.782165 5.628261 41 H 3.371854 5.124192 4.131655 3.185920 4.516420 42 H 3.388285 7.770921 4.647687 6.937098 6.028652 43 H 2.134573 7.861009 3.941246 6.556686 4.534345 44 H 2.800198 5.165193 2.693344 3.631606 2.579422 45 H 4.099316 4.605143 3.798207 2.526673 3.094760 46 H 4.288245 7.320801 6.178294 2.622820 3.062951 47 H 4.441888 8.546468 6.759174 3.892462 2.514693 48 H 3.111386 7.776506 5.647455 3.724574 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304505 0.000000 38 H 4.709030 2.464097 0.000000 39 H 6.294602 4.960211 4.302440 0.000000 40 H 4.753921 4.298273 4.959765 2.479108 0.000000 41 H 8.256801 8.866023 10.171206 7.448412 5.535065 42 H 11.070787 12.231048 13.937405 11.670337 9.564949 43 H 9.656335 11.097713 13.092209 11.580632 9.260400 44 H 5.955175 7.009321 8.973212 8.261415 6.070419 45 H 4.829175 5.475255 7.278041 6.601198 4.538608 46 H 5.804318 6.860693 8.437849 6.352966 4.008924 47 H 5.388561 6.968619 8.867221 7.527290 5.132902 48 H 6.710740 8.105312 9.917952 8.070445 5.680398 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485558 5.967401 4.507342 0.000000 45 H 4.552384 7.169372 6.067002 1.778024 0.000000 46 H 3.522396 6.479098 6.126381 4.755355 4.377977 47 H 4.895795 6.910312 6.019855 4.914840 4.848757 48 H 3.518329 5.183185 4.621510 4.442047 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8869347708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000041 0.000014 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2369 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1363 735. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000072 -0.000002950 -0.000001217 2 9 -0.000000961 -0.000001326 -0.000000287 3 9 0.000001054 0.000002813 0.000000844 4 8 0.000000350 0.000000782 0.000000193 5 7 -0.000001761 0.000000798 0.000000913 6 7 -0.000002092 0.000001304 0.000001016 7 7 -0.000002855 0.000002160 0.000001649 8 7 0.000000552 -0.000000744 -0.000000513 9 7 0.000001282 0.000001242 0.000000165 10 6 -0.000002674 0.000002236 0.000001704 11 6 -0.000002482 0.000001109 0.000001059 12 6 -0.000001547 -0.000000243 0.000000391 13 6 -0.000000041 0.000000059 -0.000000156 14 6 0.000000423 -0.000001173 -0.000000588 15 6 0.000001846 -0.000000813 -0.000000824 16 6 0.000000557 -0.000001607 -0.000000803 17 6 0.000000136 -0.000002578 -0.000001108 18 6 0.000000418 -0.000001505 -0.000000662 19 6 0.000001134 0.000000842 -0.000000005 20 6 0.000000703 -0.000000883 -0.000000586 21 6 0.000000205 -0.000001429 -0.000000599 22 6 0.000000505 -0.000000912 -0.000000462 23 6 0.000000909 0.000000248 -0.000000243 24 6 0.000001432 0.000000710 0.000000124 25 6 0.000001120 0.000000274 -0.000000239 26 6 -0.000000043 0.000000414 0.000000191 27 6 0.000000449 0.000001484 0.000000447 28 6 0.000000469 0.000001761 0.000000703 29 6 0.000000066 0.000001131 0.000000403 30 6 -0.000000474 0.000000070 0.000000156 31 6 -0.000000434 -0.000000339 0.000000113 32 1 -0.000002782 0.000002928 0.000001937 33 1 -0.000002568 0.000000729 0.000000980 34 1 0.000000529 0.000000577 0.000000120 35 1 0.000000136 -0.000001715 -0.000000721 36 1 0.000000039 -0.000003223 -0.000001333 37 1 -0.000000268 -0.000002238 -0.000000853 38 1 0.000000070 -0.000001259 -0.000000553 39 1 0.000001796 0.000001599 0.000000150 40 1 0.000001507 0.000000592 -0.000000195 41 1 0.000000849 0.000001985 0.000000559 42 1 0.000000082 0.000001445 0.000000553 43 1 -0.000000813 -0.000000484 0.000000003 44 1 -0.000001795 -0.000000881 0.000000105 45 1 -0.000001429 -0.000000534 0.000000178 46 1 0.000002213 -0.000000219 -0.000000692 47 1 0.000002222 -0.000001625 -0.000001274 48 1 0.000001897 -0.000000610 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003223 RMS 0.000001229 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 0.000000064 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 2.73D-12 DEPred=-2.10D-11 R=-1.30D-01 Trust test=-1.30D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-8.66507589D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92730 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 -0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 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-0.00000 -0.00736 D11 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D12 -3.07935 -0.00000 0.00000 -0.00001 -0.00001 -3.07936 D13 0.07108 -0.00000 0.00000 -0.00001 -0.00001 0.07107 D14 -1.57111 -0.00000 0.00000 -0.00002 -0.00002 -1.57113 D15 2.57390 -0.00000 0.00000 -0.00002 -0.00002 2.57388 D16 0.52133 -0.00000 0.00000 -0.00002 -0.00002 0.52131 D17 1.49401 -0.00000 0.00000 -0.00001 -0.00001 1.49400 D18 -0.64416 -0.00000 0.00000 -0.00001 -0.00001 -0.64417 D19 -2.69673 -0.00000 0.00000 -0.00001 -0.00001 -2.69674 D20 -0.00317 -0.00000 0.00000 -0.00000 -0.00000 -0.00317 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 0.00000 0.00000 0.00498 D25 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D26 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D27 -3.12764 0.00000 0.00000 0.00001 0.00001 -3.12763 D28 0.01259 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02612 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000029 0.000004 NO Predicted change in Energy=-2.479156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962962 7.948315 6.665646 2 9 0 -2.010528 10.803485 2.889466 3 9 0 2.351592 9.527660 -0.056466 4 8 0 1.107008 8.410733 4.443505 5 7 0 1.133753 11.171696 5.057067 6 7 0 2.183346 10.902704 5.859220 7 7 0 2.699738 12.558028 4.411452 8 7 0 -0.483230 7.355956 6.490839 9 7 0 3.712835 4.223756 12.038460 10 6 0 3.095141 11.758161 5.437186 11 6 0 1.460160 12.154690 4.198911 12 6 0 -0.086818 10.393297 5.138228 13 6 0 -0.044894 9.172975 4.183261 14 6 0 -1.330326 8.308385 4.366553 15 6 0 -1.303928 7.079802 3.447390 16 6 0 -1.463450 7.861270 5.799183 17 6 0 -2.194614 7.256419 8.036312 18 6 0 -0.876040 7.013180 7.769887 19 6 0 2.938074 4.697194 11.319820 20 6 0 0.107405 6.424090 8.696802 21 6 0 -0.143039 6.371303 10.074295 22 6 0 0.779568 5.802839 10.938214 23 6 0 1.975698 5.284880 10.427237 24 6 0 2.242320 5.339630 9.054885 25 6 0 1.310061 5.907187 8.199053 26 6 0 0.061694 9.664239 2.744581 27 6 0 1.175942 9.352371 1.966554 28 6 0 1.266825 9.841267 0.672428 29 6 0 0.287973 10.639859 0.103565 30 6 0 -0.828558 10.957000 0.870744 31 6 0 -0.919290 10.467350 2.162872 32 1 0 4.076005 11.811334 5.887851 33 1 0 0.771387 12.538911 3.458884 34 1 0 0.972248 7.973965 5.304234 35 1 0 -2.195426 8.928846 4.119153 36 1 0 -2.751095 7.052142 8.938950 37 1 0 -1.057123 6.791701 10.479506 38 1 0 0.584320 5.765116 12.003828 39 1 0 3.171231 4.936882 8.667227 40 1 0 1.505663 5.947041 7.133788 41 1 0 1.965949 8.735304 2.374556 42 1 0 0.401517 11.001134 -0.911379 43 1 0 -1.627580 11.577898 0.483166 44 1 0 -0.935373 11.038199 4.904214 45 1 0 -0.170922 10.053448 6.171988 46 1 0 -0.416195 6.479056 3.655976 47 1 0 -2.191968 6.465898 3.611655 48 1 0 -1.283455 7.386414 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828940 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660086 4.226031 4.800651 0.000000 5 N 5.455344 3.836741 5.507650 2.828444 0.000000 6 N 5.988591 5.139832 6.075722 3.061483 1.348130 7 N 7.641794 5.251807 5.409864 4.442733 2.188846 8 N 2.555487 5.214210 7.457863 2.798748 4.385227 9 N 9.343754 12.639376 13.276732 9.055631 10.181620 10 C 7.261174 5.785338 5.975635 4.018127 2.082180 11 C 6.583492 3.947921 5.079781 3.768522 1.345083 12 C 4.072240 2.987616 5.803449 2.416283 1.449926 13 C 4.022082 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978253 5.882708 2.440696 3.840189 15 C 3.723423 3.830976 5.624219 2.928521 5.027618 16 C 1.734033 4.174012 7.184708 2.957538 4.272601 17 C 1.716917 6.253447 9.556128 5.014122 5.939977 18 C 2.539502 6.282673 8.831308 4.117092 5.356483 19 C 8.188611 11.525899 12.373247 8.026636 9.186775 20 C 3.984471 7.575613 9.554488 4.799635 6.069665 21 C 4.696575 8.646012 10.900371 6.117817 7.060208 22 C 6.071609 9.877927 11.714458 7.006395 7.971070 23 C 6.755281 10.156919 11.315941 6.806661 8.012628 24 C 6.293541 9.271075 10.028373 5.655567 7.157127 25 C 4.977577 7.949325 9.074481 4.518087 6.133369 26 C 5.240963 2.369173 3.620518 2.355908 2.961305 27 C 6.417427 3.620924 2.346378 2.650796 3.586502 28 C 7.575818 4.072120 1.344007 4.036458 4.583973 29 C 7.802172 3.615401 2.349706 4.947211 5.053254 30 C 6.869407 2.344325 3.607781 4.795260 4.628397 31 C 5.549514 1.353413 4.062899 3.679245 3.617659 32 H 8.066903 6.859443 6.597247 4.739743 3.123489 33 H 6.730695 3.327912 4.891049 4.257226 2.134192 34 H 4.164129 4.768044 5.749232 0.974567 3.211333 35 H 2.834639 2.249575 6.202398 3.358529 4.122316 36 H 2.452739 7.156625 10.634055 6.077809 6.865260 37 H 4.417636 8.637830 11.406644 6.613474 7.306651 38 H 6.770950 10.732661 12.756594 8.026891 8.819891 39 H 7.120630 9.728833 9.891910 5.845382 7.487154 40 H 4.918624 7.345946 8.076892 3.669649 5.634546 41 H 6.582322 4.511638 2.585811 2.263553 3.718120 42 H 8.834632 4.505934 2.589362 5.990215 6.015614 43 H 7.292474 2.556686 4.508712 5.761354 5.358221 44 H 4.094037 2.295705 6.139561 3.359636 2.079054 45 H 3.531398 3.836882 6.740413 2.705415 2.048342 46 H 4.207476 4.672272 5.544083 2.582968 5.136756 47 H 3.481214 4.401039 6.593439 3.918877 5.940890 48 H 4.619408 3.527798 4.881481 3.307971 5.218759 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482075 6.443345 0.000000 9 N 9.226629 11.342738 7.628482 0.000000 10 C 1.319579 1.359508 5.770124 10.036216 0.000000 11 C 2.201611 1.320761 5.661938 11.376853 2.088952 12 C 2.435769 3.602661 3.348453 10.005688 3.475211 13 C 3.281136 4.363904 2.969615 10.015959 4.256211 14 C 4.615674 5.856868 2.477355 10.048673 5.712440 15 C 5.708992 6.853445 3.164236 10.350430 6.722955 16 C 4.749005 6.427867 1.301753 8.885607 6.008124 17 C 6.099317 8.074736 2.308079 7.753205 7.416377 18 C 5.304610 7.403419 1.381216 6.859983 6.612610 19 C 8.300369 10.467811 6.487942 1.157947 9.191698 20 C 5.693803 7.918941 2.466475 5.385839 6.928490 21 C 6.611544 8.855774 3.731812 4.830907 7.810686 22 C 7.333170 9.587401 4.877086 3.508290 8.431431 23 C 7.243607 9.466393 5.082412 2.596087 8.249675 24 C 6.415882 8.595114 4.250709 3.508462 7.417047 25 C 5.585037 7.778870 2.869289 4.832009 6.711804 26 C 3.966886 4.255790 4.433911 11.371274 4.564693 27 C 4.309437 4.309955 5.216099 11.583687 4.638581 28 C 5.373032 4.838836 6.564555 12.912246 5.451618 29 C 6.065401 5.296590 7.223299 13.976329 6.130114 30 C 5.827471 5.248693 6.683730 13.808646 6.073686 31 C 4.845501 4.745989 5.348105 12.568464 5.338818 32 H 2.099663 2.152073 6.403172 9.774110 1.080750 33 H 3.229925 2.150881 6.134317 12.304594 3.150092 34 H 3.217496 4.979449 1.976963 8.180751 4.341023 35 H 5.108580 6.100740 3.321219 10.943529 6.142664 36 H 6.975692 8.973551 3.350934 7.706433 8.281754 37 H 6.981979 9.175283 4.069054 5.637125 8.205609 38 H 8.167491 10.404943 5.836393 3.487778 9.238052 39 H 6.667222 8.741613 4.893227 3.488136 7.547768 40 H 5.161625 7.248591 2.520738 5.647754 6.258914 41 H 4.109473 4.393246 4.984462 10.807253 4.448869 42 H 7.001830 6.003188 8.298369 14.986527 6.937793 43 H 6.624274 5.926025 7.431452 14.701301 6.846817 44 H 3.264476 3.970734 4.034938 10.905958 4.128855 45 H 2.522229 4.196796 2.734166 9.136978 3.756747 46 H 5.583956 6.872677 2.968147 9.612559 6.585676 47 H 6.624211 7.853822 3.464345 10.531141 7.700268 48 H 6.029483 6.830851 4.169256 11.308422 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550131 0.000000 14 C 4.754890 2.547284 1.559952 0.000000 15 C 5.827473 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956879 2.518745 1.506673 2.483359 17 C 7.216375 4.762530 4.810456 3.914174 4.677898 18 C 6.681677 4.355879 4.268419 3.669688 4.344135 19 C 10.416612 8.933512 8.936508 8.922324 9.254543 20 C 7.409504 5.334396 5.286929 4.936466 5.475231 21 C 8.398686 6.367444 6.524053 6.143310 6.765021 22 C 9.285871 7.447332 7.593874 7.342761 7.879342 23 C 9.287201 7.636983 7.628061 7.536795 7.918078 24 C 8.404599 6.804751 6.607465 6.599831 6.859160 25 C 7.419902 5.607593 5.350500 5.236932 5.548537 26 C 3.205172 2.506617 1.523976 2.531177 3.006356 27 C 3.594049 3.568979 2.537009 3.623711 3.675214 28 C 4.222012 4.698985 3.806990 4.768803 4.683468 29 C 4.521127 5.054611 4.348157 5.121302 5.137053 30 C 4.213003 4.367993 3.843130 4.414478 4.679502 31 C 3.557296 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181541 6.619171 7.568812 33 H 1.081515 2.856637 3.538441 4.810241 5.840285 34 H 4.351810 2.646194 1.931005 2.508571 3.070566 35 H 4.876036 2.762129 2.165293 1.092967 2.159860 36 H 8.138712 5.719019 5.868393 4.950106 5.679110 37 H 8.633900 6.514770 6.807185 6.304218 7.042341 38 H 10.124746 8.307042 8.553986 8.274181 8.860391 39 H 8.659697 7.269194 6.956572 7.080032 7.201795 40 H 6.866620 5.127128 4.638586 4.612631 4.771423 41 H 3.908490 3.821083 2.739792 3.875015 3.818868 42 H 5.344762 6.099646 5.431096 6.173066 6.106083 43 H 4.865552 5.044486 4.688204 5.085152 5.396688 44 H 2.735430 1.091195 2.189015 2.810152 4.234037 45 H 3.311899 1.091434 2.178566 2.765693 4.189237 46 H 6.002358 4.198433 2.770035 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239752 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024197 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774157 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539946 4.939429 3.765124 2.454939 2.421185 25 C 4.155741 3.758945 2.487256 3.722056 1.400473 26 C 3.861005 6.236261 5.758572 10.318906 6.777138 27 C 4.886596 7.252285 6.584916 10.595252 7.417065 28 C 6.136645 8.537552 7.934977 11.942426 8.798406 29 C 6.574808 8.974374 8.560386 12.966984 9.573351 30 C 5.854583 8.179595 7.946958 12.749741 9.092332 31 C 4.506719 6.814237 6.585725 11.490155 7.752052 32 H 6.804148 8.042624 7.147523 9.022869 7.256886 33 H 5.687866 7.593072 7.199476 11.312885 8.078843 34 H 2.488031 4.243600 3.227803 7.126639 3.828784 35 H 2.120851 4.259243 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818143 2.734784 2.724680 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673665 3.405601 39 H 6.185304 5.879677 4.636446 2.673585 3.405832 40 H 3.776384 4.027540 2.685848 4.597476 2.150748 41 H 4.924711 7.180033 6.336576 9.862510 6.983315 42 H 7.639927 10.041114 9.638480 13.991998 10.646736 43 H 6.488475 8.720478 8.631209 13.624330 9.850672 44 H 3.342561 5.069279 4.941293 9.816921 6.063095 45 H 2.572014 3.923571 3.506237 8.053291 4.429943 46 H 2.756918 4.791077 4.173847 8.553400 5.068245 47 H 2.695010 4.494722 4.395688 9.426635 5.581002 48 H 3.437686 5.711743 5.399021 10.228903 6.520751 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386967 0.000000 26 C 8.038037 9.086329 9.047950 7.954704 6.739816 27 C 8.738532 9.656447 9.421638 8.214846 7.122592 28 C 10.120448 11.042313 10.789786 9.564618 8.492876 29 C 10.854574 11.875522 11.751699 10.584802 9.432909 30 C 10.305528 11.423895 11.461386 10.390636 9.153055 31 C 8.942638 10.082182 10.175396 9.153641 7.886734 32 H 8.057330 8.513205 8.222647 7.434746 6.917445 33 H 9.090612 10.065540 10.130611 9.236261 8.169402 34 H 5.154208 6.040914 5.872244 4.756069 3.572907 35 H 6.798311 8.069826 8.394563 7.545695 6.169639 36 H 2.924809 4.245397 5.261253 5.280183 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326001 9.129243 8.760776 7.498918 6.507933 42 H 11.933855 12.945193 12.795227 11.608945 10.477295 43 H 11.013730 12.184157 12.307325 11.285676 10.016068 44 H 7.009810 8.170628 8.489923 7.733013 6.498094 45 H 5.365349 6.456625 6.741985 6.029503 4.847039 46 H 6.425032 7.410674 7.279916 6.124884 4.893520 47 H 6.780322 7.933986 8.075667 7.110566 5.798326 48 H 7.825464 8.926271 8.915588 7.805024 6.523234 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532165 5.461999 6.242859 7.012810 7.067955 33 H 3.045920 3.541856 3.909869 3.885646 3.429393 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743144 4.022335 4.969870 5.021930 4.066189 36 H 7.287321 8.326283 9.605118 10.008580 9.167334 37 H 8.326602 9.165913 10.529927 11.147993 10.475222 38 H 10.060316 10.675453 12.061570 12.863406 12.365171 39 H 8.191145 8.269023 9.570610 10.685197 10.631335 40 H 5.930240 6.197200 7.547928 8.539868 8.353083 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970058 4.035701 45 H 3.457269 4.471155 5.688347 6.113936 5.417756 46 H 3.347299 3.693912 4.799853 5.516137 5.289570 47 H 4.007518 4.730846 5.656450 5.989888 5.435207 48 H 2.667807 3.178178 3.938530 4.280688 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374538 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434303 4.969840 4.927919 0.000000 35 H 2.796882 7.125157 4.719163 3.514309 0.000000 36 H 7.806049 8.863882 8.517256 5.284335 5.202041 37 H 9.093723 8.522266 9.255431 5.683268 6.805675 38 H 11.009826 9.281906 10.905749 7.064989 8.938920 39 H 9.467052 7.470049 9.522443 5.036777 8.088372 40 H 7.143080 6.522955 7.582666 2.782125 5.628254 41 H 3.371854 5.124210 4.131606 3.185921 4.516427 42 H 3.388285 7.770960 4.647661 6.937098 6.028660 43 H 2.134574 7.861043 3.941255 6.556686 4.534350 44 H 2.800194 5.165190 2.693352 3.631605 2.579423 45 H 4.099315 4.605137 3.798211 2.526674 3.094750 46 H 4.288235 7.320813 6.178272 2.622838 3.062951 47 H 4.441880 8.546475 6.759164 3.892474 2.514693 48 H 3.111373 7.776524 5.647434 3.724589 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304492 0.000000 38 H 4.709024 2.464096 0.000000 39 H 6.294609 4.960210 4.302439 0.000000 40 H 4.753930 4.298273 4.959765 2.479108 0.000000 41 H 8.256804 8.866046 10.171224 7.448384 5.535030 42 H 11.070794 12.231076 13.937427 11.670311 9.564920 43 H 9.656348 11.097744 13.092235 11.580611 9.260374 44 H 5.955216 7.009383 8.973260 8.261388 6.070382 45 H 4.829204 5.475314 7.278087 6.601170 4.538565 46 H 5.804309 6.860692 8.437853 6.352996 4.008959 47 H 5.388541 6.968601 8.867212 7.527324 5.132943 48 H 6.710728 8.105310 9.917955 8.070467 5.680421 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485550 5.967392 4.507338 0.000000 45 H 4.552384 7.169371 6.067001 1.778024 0.000000 46 H 3.522400 6.479088 6.126367 4.755358 4.377985 47 H 4.895803 6.910309 6.019844 4.914843 4.848757 48 H 3.518343 5.183179 4.621493 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865100243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000010 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2222 1143. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000217 -0.000002864 -0.000001230 2 9 -0.000001022 -0.000001290 -0.000000227 3 9 0.000000921 0.000002831 0.000000925 4 8 0.000000499 0.000000871 0.000000269 5 7 -0.000002401 0.000000696 0.000000501 6 7 -0.000001709 0.000001382 0.000001531 7 7 -0.000003165 0.000001841 0.000001647 8 7 0.000000642 -0.000001024 -0.000000666 9 7 0.000001302 0.000001276 0.000000158 10 6 -0.000002441 0.000002355 0.000001400 11 6 -0.000002325 0.000001553 0.000001287 12 6 -0.000001325 -0.000000505 0.000000075 13 6 -0.000000233 -0.000000142 0.000000285 14 6 0.000000772 -0.000000955 -0.000000485 15 6 0.000001750 -0.000000955 -0.000000865 16 6 0.000000138 -0.000001374 -0.000000718 17 6 0.000000187 -0.000002560 -0.000001117 18 6 0.000000402 -0.000001477 -0.000000591 19 6 0.000000985 0.000000873 -0.000000121 20 6 0.000000552 -0.000000879 -0.000000449 21 6 0.000000271 -0.000001379 -0.000000634 22 6 0.000000418 -0.000000804 -0.000000530 23 6 0.000001076 0.000000173 -0.000000005 24 6 0.000001234 0.000000768 -0.000000150 25 6 0.000001369 0.000000043 -0.000000235 26 6 0.000000020 0.000000308 0.000000151 27 6 0.000000589 0.000001354 0.000000432 28 6 0.000000503 0.000001841 0.000000464 29 6 0.000000081 0.000001138 0.000000481 30 6 -0.000000389 0.000000049 0.000000127 31 6 -0.000000588 -0.000000185 -0.000000135 32 1 -0.000002779 0.000002845 0.000001951 33 1 -0.000002499 0.000000798 0.000001122 34 1 0.000000435 0.000000549 0.000000012 35 1 0.000000094 -0.000001721 -0.000000754 36 1 0.000000072 -0.000003227 -0.000001306 37 1 -0.000000244 -0.000002136 -0.000000812 38 1 0.000000076 -0.000001172 -0.000000515 39 1 0.000001817 0.000001526 0.000000134 40 1 0.000001507 0.000000542 -0.000000197 41 1 0.000000818 0.000001988 0.000000609 42 1 0.000000110 0.000001432 0.000000590 43 1 -0.000000834 -0.000000493 0.000000059 44 1 -0.000001871 -0.000000871 0.000000138 45 1 -0.000001465 -0.000000568 0.000000197 46 1 0.000002229 -0.000000177 -0.000000698 47 1 0.000002277 -0.000001618 -0.000001279 48 1 0.000001929 -0.000000657 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003227 RMS 0.000001228 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 0.000000105 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= -6.82D-12 DEPred=-2.48D-11 R= 2.75D-01 Trust test= 2.75D-01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.15278371D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023882D-03 Quartic linear search produced a step of -0.37893. Iteration 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 -0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 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 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.517529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962961 7.948316 6.665644 2 9 0 -2.010529 10.803482 2.889464 3 9 0 2.351597 9.527668 -0.056463 4 8 0 1.107008 8.410730 4.443503 5 7 0 1.133748 11.171693 5.057072 6 7 0 2.183343 10.902699 5.859224 7 7 0 2.699731 12.558031 4.411462 8 7 0 -0.483231 7.355949 6.490835 9 7 0 3.712837 4.223762 12.038459 10 6 0 3.095135 11.758159 5.437192 11 6 0 1.460152 12.154693 4.198922 12 6 0 -0.086822 10.393291 5.138229 13 6 0 -0.044894 9.172971 4.183260 14 6 0 -1.330326 8.308380 4.366549 15 6 0 -1.303927 7.079799 3.447385 16 6 0 -1.463451 7.861265 5.799179 17 6 0 -2.194612 7.256422 8.036312 18 6 0 -0.876039 7.013179 7.769884 19 6 0 2.938076 4.697198 11.319819 20 6 0 0.107406 6.424090 8.696800 21 6 0 -0.143028 6.371324 10.074295 22 6 0 0.779579 5.802862 10.938214 23 6 0 1.975699 5.284882 10.427236 24 6 0 2.242312 5.339612 9.054881 25 6 0 1.310053 5.907168 8.199048 26 6 0 0.061695 9.664238 2.744580 27 6 0 1.175945 9.352373 1.966555 28 6 0 1.266829 9.841272 0.672430 29 6 0 0.287978 10.639864 0.103567 30 6 0 -0.828556 10.957002 0.870745 31 6 0 -0.919289 10.467349 2.162871 32 1 0 4.076000 11.811330 5.887856 33 1 0 0.771379 12.538917 3.458898 34 1 0 0.972247 7.973960 5.304232 35 1 0 -2.195425 8.928843 4.119150 36 1 0 -2.751092 7.052148 8.938951 37 1 0 -1.057105 6.791737 10.479507 38 1 0 0.584338 5.765155 12.003831 39 1 0 3.171216 4.936850 8.667222 40 1 0 1.505648 5.947007 7.133781 41 1 0 1.965951 8.735306 2.374557 42 1 0 0.401523 11.001142 -0.911376 43 1 0 -1.627577 11.577901 0.483167 44 1 0 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6.253444 9.556128 5.014120 5.939966 18 C 2.539502 6.282671 8.831308 4.117090 5.356476 19 C 8.188610 11.525896 12.373244 8.026633 9.186767 20 C 3.984471 7.575610 9.554486 4.799633 6.069657 21 C 4.696575 8.646003 10.900363 6.117808 7.060186 22 C 6.071608 9.877919 11.714450 7.006387 7.971049 23 C 6.755280 10.156917 11.315938 6.806658 8.012620 24 C 6.293540 9.271078 10.028377 5.655571 7.157133 25 C 4.977576 7.949329 9.074486 4.518093 6.133378 26 C 5.240961 2.369173 3.620518 2.355908 2.961307 27 C 6.417426 3.620924 2.346378 2.650796 3.586504 28 C 7.575818 4.072120 1.344007 4.036458 4.583975 29 C 7.802172 3.615401 2.349706 4.947211 5.053254 30 C 6.869406 2.344325 3.607781 4.795260 4.628398 31 C 5.549512 1.353413 4.062899 3.679245 3.617660 32 H 8.066896 6.859442 6.597243 4.739742 3.123490 33 H 6.730686 3.327912 4.891061 4.257233 2.134192 34 H 4.164128 4.768044 5.749232 0.974567 3.211334 35 H 2.834639 2.249575 6.202399 3.358529 4.122314 36 H 2.452739 7.156622 10.634054 6.077806 6.865247 37 H 4.417636 8.637816 11.406631 6.613461 7.306617 38 H 6.770950 10.732649 12.756582 8.026880 8.819862 39 H 7.120630 9.728840 9.891919 5.845391 7.487171 40 H 4.918623 7.345956 8.076904 3.669664 5.634570 41 H 6.582322 4.511638 2.585811 2.263553 3.718122 42 H 8.834632 4.505935 2.589361 5.990215 6.015614 43 H 7.292473 2.556686 4.508712 5.761353 5.358221 44 H 4.094028 2.295705 6.139561 3.359636 2.079054 45 H 3.531387 3.836881 6.740413 2.705415 2.048342 46 H 4.207481 4.672271 5.544084 2.582968 5.136757 47 H 3.481219 4.401040 6.593443 3.918878 5.940890 48 H 4.619411 3.527798 4.881487 3.307975 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443344 0.000000 9 N 9.226619 11.342729 7.628481 0.000000 10 C 1.319579 1.359508 5.770123 10.036205 0.000000 11 C 2.201611 1.320761 5.661937 11.376844 2.088952 12 C 2.435770 3.602660 3.348451 10.005681 3.475211 13 C 3.281136 4.363905 2.969614 10.015955 4.256211 14 C 4.615673 5.856868 2.477354 10.048672 5.712439 15 C 5.708992 6.853448 3.164236 10.350431 6.722956 16 C 4.749003 6.427865 1.301753 8.885606 6.008122 17 C 6.099306 8.074725 2.308079 7.753204 7.416366 18 C 5.304602 7.403412 1.381216 6.859983 6.612603 19 C 8.300359 10.467802 6.487942 1.157946 9.191688 20 C 5.693794 7.918933 2.466475 5.385839 6.928482 21 C 6.611519 8.855749 3.731811 4.830907 7.810661 22 C 7.333147 9.587376 4.877085 3.508290 8.431406 23 C 7.243598 9.466384 5.082412 2.596086 8.249666 24 C 6.415890 8.595123 4.250710 3.508462 7.417056 25 C 5.585047 7.778881 2.869291 4.832008 6.711815 26 C 3.966886 4.255792 4.433910 11.371271 4.564693 27 C 4.309436 4.309958 5.216098 11.583684 4.638580 28 C 5.373031 4.838838 6.564554 12.912242 5.451616 29 C 6.065400 5.296591 7.223298 13.976325 6.130112 30 C 5.827470 5.248693 6.683729 13.808643 6.073685 31 C 4.845501 4.745990 5.348104 12.568461 5.338817 32 H 2.099663 2.152073 6.403171 9.774098 1.080750 33 H 3.229925 2.150880 6.134317 12.304587 3.150092 34 H 3.217496 4.979452 1.976962 8.180748 4.341025 35 H 5.108579 6.100738 3.321218 10.943528 6.142662 36 H 6.975680 8.973537 3.350934 7.706432 8.281740 37 H 6.981943 9.175245 4.069051 5.637125 8.205570 38 H 8.167458 10.404908 5.836391 3.487778 9.238016 39 H 6.667241 8.741635 4.893229 3.488135 7.547791 40 H 5.161652 7.248620 2.520742 5.647754 6.258943 41 H 4.109472 4.393249 4.984462 10.807249 4.448868 42 H 7.001828 6.003188 8.298369 14.986524 6.937790 43 H 6.624273 5.926023 7.431451 14.701298 6.846815 44 H 3.264477 3.970733 4.034936 10.905952 4.128855 45 H 2.522231 4.196797 2.734163 9.136971 3.756748 46 H 5.583955 6.872678 2.968147 9.612562 6.585676 47 H 6.624211 7.853823 3.464344 10.531142 7.700268 48 H 6.029485 6.830856 4.169257 11.308425 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340071 1.550131 0.000000 14 C 4.754891 2.547282 1.559951 0.000000 15 C 5.827477 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956876 2.518744 1.506673 2.483359 17 C 7.216364 4.762521 4.810452 3.914174 4.677902 18 C 6.681670 4.355873 4.268416 3.669688 4.344137 19 C 10.416604 8.933506 8.936505 8.922323 9.254545 20 C 7.409496 5.334389 5.286926 4.936466 5.475233 21 C 8.398663 6.367426 6.524044 6.143307 6.765025 22 C 9.285849 7.447316 7.593866 7.342758 7.879346 23 C 9.287194 7.636977 7.628057 7.536794 7.918080 24 C 8.404607 6.804755 6.607468 6.599832 6.859160 25 C 7.419912 5.607599 5.350505 5.236933 5.548537 26 C 3.205177 2.506617 1.523976 2.531177 3.006357 27 C 3.594056 3.568979 2.537009 3.623712 3.675216 28 C 4.222018 4.698985 3.806990 4.768804 4.683470 29 C 4.521131 5.054611 4.348157 5.121303 5.137055 30 C 4.213005 4.367993 3.843130 4.414478 4.679504 31 C 3.557299 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181540 6.619169 7.568812 33 H 1.081515 2.856637 3.538446 4.810243 5.840291 34 H 4.351814 2.646194 1.931005 2.508571 3.070566 35 H 4.876035 2.762126 2.165293 1.092967 2.159861 36 H 8.138698 5.719008 5.868389 4.950106 5.679115 37 H 8.633864 6.514744 6.807170 6.304213 7.042347 38 H 10.124714 8.307020 8.553974 8.274177 8.860396 39 H 8.659717 7.269205 6.956580 7.080034 7.201794 40 H 6.866646 5.127146 4.638599 4.612635 4.771420 41 H 3.908497 3.821083 2.739791 3.875015 3.818870 42 H 5.344766 6.099646 5.431097 6.173067 6.106085 43 H 4.865552 5.044485 4.688204 5.085153 5.396689 44 H 2.735428 1.091195 2.189015 2.810150 4.234036 45 H 3.311898 1.091435 2.178565 2.765691 4.189235 46 H 6.002361 4.198432 2.770034 2.164948 1.092005 47 H 6.785669 4.710258 3.502132 2.169575 1.092006 48 H 5.788166 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702042 0.000000 20 C 3.595730 2.535411 1.474233 4.227893 0.000000 21 C 4.715936 3.024198 2.501918 3.721187 1.401069 22 C 5.973097 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539946 4.939427 3.765123 2.454939 2.421185 25 C 4.155742 3.758943 2.487256 3.722055 1.400473 26 C 3.861004 6.236258 5.758570 10.318903 6.777136 27 C 4.886596 7.252283 6.584914 10.595249 7.417063 28 C 6.136645 8.537551 7.934976 11.942423 8.798404 29 C 6.574809 8.974373 8.560385 12.966981 9.573349 30 C 5.854583 8.179593 7.946956 12.749737 9.092330 31 C 4.506719 6.814235 6.585723 11.490152 7.752049 32 H 6.804146 8.042613 7.147515 9.022858 7.256877 33 H 5.687865 7.593061 7.199470 11.312878 8.078836 34 H 2.488031 4.243597 3.227801 7.126636 3.828781 35 H 2.120851 4.259243 4.328788 9.803534 5.703657 36 H 3.488676 1.079887 2.209991 6.601587 2.936682 37 H 4.818140 2.734787 2.724680 4.588539 2.160855 38 H 6.861838 5.068299 4.649363 2.673665 3.405600 39 H 6.185306 5.879675 4.636446 2.673585 3.405832 40 H 3.776386 4.027537 2.685848 4.597476 2.150748 41 H 4.924711 7.180031 6.336575 9.862507 6.983313 42 H 7.639928 10.041113 9.638479 13.991995 10.646734 43 H 6.488474 8.720476 8.631207 13.624326 9.850670 44 H 3.342557 5.069269 4.941286 9.816915 6.063088 45 H 2.572009 3.923558 3.506228 8.053284 4.429935 46 H 2.756919 4.791083 4.173852 8.553404 5.068249 47 H 2.695010 4.494727 4.395690 9.426636 5.581004 48 H 3.437687 5.711746 5.399024 10.228906 6.520754 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038029 9.086320 9.047948 7.954707 6.739821 27 C 8.738523 9.656439 9.421635 8.214850 7.122597 28 C 10.120440 11.042305 10.789783 9.564622 8.492881 29 C 10.854566 11.875514 11.751696 10.584806 9.432914 30 C 10.305519 11.423887 11.461383 10.390639 9.153060 31 C 8.942629 10.082174 10.175394 9.153644 7.886739 32 H 8.057304 8.513179 8.222637 7.434756 6.917457 33 H 9.090590 10.065520 10.130604 9.236269 8.169412 34 H 5.154200 6.040906 5.872242 4.756072 3.572913 35 H 6.798308 8.069823 8.394562 7.545696 6.169641 36 H 2.924811 4.245398 5.261252 5.280180 4.283846 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325993 9.129235 8.760773 7.498922 6.507938 42 H 11.933847 12.945185 12.795224 11.608949 10.477300 43 H 11.013721 12.184149 12.307322 11.285679 10.016072 44 H 7.009793 8.170612 8.489917 7.733017 6.498099 45 H 5.365329 6.456608 6.741978 6.029507 4.847045 46 H 6.425038 7.410681 7.279920 6.124885 4.893520 47 H 6.780329 7.933992 8.075668 7.110562 5.798321 48 H 7.825467 8.926275 8.915591 7.805025 6.523236 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532164 5.461996 6.242856 7.012806 7.067952 33 H 3.045929 3.541868 3.909881 3.885656 3.429400 34 H 3.199681 3.616850 5.002722 5.884061 5.638904 35 H 2.743144 4.022335 4.969870 5.021930 4.066190 36 H 7.287318 8.326281 9.605117 10.008579 9.167332 37 H 8.326588 9.165900 10.529914 11.147980 10.475208 38 H 10.060304 10.675441 12.061558 12.863393 12.365159 39 H 8.191154 8.269032 9.570619 10.685205 10.631343 40 H 5.930252 6.197213 7.547940 8.539879 8.353094 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991179 4.918367 4.970058 4.035701 45 H 3.457269 4.471155 5.688347 6.113936 5.417756 46 H 3.347298 3.693912 4.799853 5.516136 5.289569 47 H 4.007519 4.730849 5.656454 5.989892 5.435211 48 H 2.667810 3.178183 3.938535 4.280692 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374536 0.000000 33 H 2.971437 4.165303 0.000000 34 H 4.434303 4.969840 4.927924 0.000000 35 H 2.796882 7.125155 4.719163 3.514309 0.000000 36 H 7.806046 8.863869 8.517242 5.284333 5.202041 37 H 9.093709 8.522226 9.255397 5.683256 6.805669 38 H 11.009814 9.281869 10.905720 7.064979 8.938915 39 H 9.467060 7.470073 9.522463 5.036786 8.088375 40 H 7.143091 6.522985 7.582691 2.782141 5.628258 41 H 3.371854 5.124208 4.131617 3.185920 4.516427 42 H 3.388285 7.770955 4.647670 6.937098 6.028661 43 H 2.134573 7.861040 3.941258 6.556686 4.534350 44 H 2.800194 5.165190 2.693349 3.631606 2.579420 45 H 4.099315 4.605139 3.798210 2.526673 3.094746 46 H 4.288233 7.320812 6.178277 2.622838 3.062951 47 H 4.441882 8.546474 6.759170 3.892473 2.514695 48 H 3.111374 7.776526 5.647443 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304499 0.000000 38 H 4.709027 2.464097 0.000000 39 H 6.294605 4.960210 4.302439 0.000000 40 H 4.753925 4.298273 4.959765 2.479108 0.000000 41 H 8.256802 8.866033 10.171212 7.448393 5.535043 42 H 11.070793 12.231062 13.937415 11.670320 9.564932 43 H 9.656345 11.097730 13.092222 11.580618 9.260385 44 H 5.955205 7.009356 8.973238 8.261399 6.070398 45 H 4.829191 5.475284 7.278063 6.601182 4.538583 46 H 5.804316 6.860700 8.437861 6.352995 4.008955 47 H 5.388548 6.968611 8.867220 7.527317 5.132932 48 H 6.710733 8.105314 9.917960 8.070469 5.680420 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967392 4.507337 0.000000 45 H 4.552384 7.169370 6.067000 1.778024 0.000000 46 H 3.522400 6.479088 6.126366 4.755356 4.377983 47 H 4.895806 6.910314 6.019848 4.914841 4.848754 48 H 3.518348 5.183184 4.621495 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867701567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000016 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 968. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2791 2672. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000043 -0.000002827 -0.000001145 2 9 -0.000000978 -0.000001336 -0.000000296 3 9 0.000001039 0.000002803 0.000000841 4 8 0.000000440 0.000000864 0.000000245 5 7 -0.000001891 0.000000704 0.000000967 6 7 -0.000002195 0.000001468 0.000000924 7 7 -0.000002652 0.000002249 0.000001602 8 7 0.000000643 -0.000000916 -0.000000443 9 7 0.000001281 0.000001263 0.000000148 10 6 -0.000002649 0.000002116 0.000001681 11 6 -0.000002646 0.000000949 0.000001223 12 6 -0.000001322 -0.000000182 0.000000310 13 6 -0.000000079 0.000000073 0.000000000 14 6 0.000000514 -0.000001115 -0.000000673 15 6 0.000001877 -0.000000853 -0.000000815 16 6 0.000000396 -0.000001555 -0.000000638 17 6 0.000000091 -0.000002615 -0.000001117 18 6 0.000000495 -0.000001424 -0.000000909 19 6 0.000001167 0.000000795 0.000000035 20 6 0.000000613 -0.000000903 -0.000000518 21 6 0.000000189 -0.000001371 -0.000000591 22 6 0.000000419 -0.000000895 -0.000000445 23 6 0.000000950 0.000000243 -0.000000165 24 6 0.000001397 0.000000770 -0.000000045 25 6 0.000001225 0.000000172 -0.000000291 26 6 0.000000010 0.000000443 0.000000131 27 6 0.000000412 0.000001436 0.000000471 28 6 0.000000473 0.000001774 0.000000659 29 6 0.000000054 0.000001134 0.000000425 30 6 -0.000000476 0.000000069 0.000000170 31 6 -0.000000413 -0.000000301 0.000000085 32 1 -0.000002743 0.000002923 0.000001945 33 1 -0.000002582 0.000000812 0.000000948 34 1 0.000000458 0.000000510 0.000000088 35 1 0.000000068 -0.000001776 -0.000000793 36 1 0.000000042 -0.000003250 -0.000001343 37 1 -0.000000259 -0.000002232 -0.000000841 38 1 0.000000052 -0.000001259 -0.000000530 39 1 0.000001834 0.000001601 0.000000147 40 1 0.000001515 0.000000607 -0.000000164 41 1 0.000000834 0.000001983 0.000000569 42 1 0.000000097 0.000001445 0.000000548 43 1 -0.000000827 -0.000000478 0.000000016 44 1 -0.000001833 -0.000000952 0.000000149 45 1 -0.000001438 -0.000000509 0.000000149 46 1 0.000002215 -0.000000211 -0.000000689 47 1 0.000002231 -0.000001626 -0.000001273 48 1 0.000001912 -0.000000620 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003250 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000066 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -2.27D-12 DEPred=-2.52D-11 R= 9.03D-02 Trust test= 9.03D-02 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-7.32489735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 -0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13980 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.472544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962959 7.948330 6.665652 2 9 0 -2.010531 10.803482 2.889461 3 9 0 2.351591 9.527655 -0.056467 4 8 0 1.107008 8.410738 4.443507 5 7 0 1.133752 11.171699 5.057066 6 7 0 2.183339 10.902712 5.859230 7 7 0 2.699745 12.558022 4.411450 8 7 0 -0.483230 7.355957 6.490840 9 7 0 3.712833 4.223743 12.038453 10 6 0 3.095138 11.758162 5.437194 11 6 0 1.460167 12.154685 4.198905 12 6 0 -0.086821 10.393302 5.138225 13 6 0 -0.044895 9.172978 4.183262 14 6 0 -1.330327 8.308387 4.366555 15 6 0 -1.303926 7.079803 3.447394 16 6 0 -1.463450 7.861276 5.799186 17 6 0 -2.194611 7.256432 8.036318 18 6 0 -0.876038 7.013185 7.769889 19 6 0 2.938074 4.697184 11.319815 20 6 0 0.107406 6.424091 8.696803 21 6 0 -0.143043 6.371288 10.074294 22 6 0 0.779563 5.802821 10.938211 23 6 0 1.975698 5.284874 10.427235 24 6 0 2.242326 5.339641 9.054885 25 6 0 1.310068 5.907201 8.199054 26 6 0 0.061693 9.664239 2.744580 27 6 0 1.175941 9.352370 1.966554 28 6 0 1.266823 9.841263 0.672426 29 6 0 0.287971 10.639852 0.103562 30 6 0 -0.828561 10.956993 0.870739 31 6 0 -0.919292 10.467347 2.162868 32 1 0 4.075999 11.811337 5.887866 33 1 0 0.771401 12.538901 3.458869 34 1 0 0.972245 7.973970 5.304236 35 1 0 -2.195426 8.928847 4.119153 36 1 0 -2.751091 7.052159 8.938957 37 1 0 -1.057133 6.791675 10.479505 38 1 0 0.584310 5.765085 12.003824 39 1 0 3.171242 4.936903 8.667227 40 1 0 1.505675 5.947068 7.133790 41 1 0 1.965949 8.735305 2.374558 42 1 0 0.401514 11.001124 -0.911384 43 1 0 -1.627584 11.577889 0.483159 44 1 0 -0.935374 11.038205 4.904207 45 1 0 -0.170928 10.053456 6.171985 46 1 0 -0.416192 6.479058 3.655982 47 1 0 -2.191966 6.465897 3.611661 48 1 0 -1.283454 7.386412 2.399216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828937 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660083 4.226031 4.800652 0.000000 5 N 5.455336 3.836745 5.507652 2.828441 0.000000 6 N 5.988578 5.139837 6.075735 3.061485 1.348130 7 N 7.641787 5.251816 5.409863 4.442725 2.188846 8 N 2.555487 5.214212 7.457862 2.798748 4.385228 9 N 9.343754 12.639380 13.276730 9.055632 10.181627 10 C 7.261162 5.785345 5.975645 4.018125 2.082180 11 C 6.583487 3.947929 5.079775 3.768513 1.345083 12 C 4.072234 2.987616 5.803449 2.416283 1.449927 13 C 4.022080 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978252 5.882708 2.440696 3.840188 15 C 3.723427 3.830975 5.624218 2.928521 5.027617 16 C 1.734033 4.174012 7.184707 2.957537 4.272599 17 C 1.716917 6.253446 9.556127 5.014120 5.939971 18 C 2.539502 6.282675 8.831307 4.117091 5.356482 19 C 8.188612 11.525903 12.373245 8.026636 9.186781 20 C 3.984472 7.575615 9.554486 4.799635 6.069666 21 C 4.696575 8.646020 10.900374 6.117821 7.060221 22 C 6.071608 9.877935 11.714461 7.006399 7.971083 23 C 6.755281 10.156923 11.315939 6.806661 8.012633 24 C 6.293542 9.271073 10.028366 5.655562 7.157122 25 C 4.977578 7.949322 9.074474 4.518081 6.133361 26 C 5.240961 2.369173 3.620518 2.355908 2.961307 27 C 6.417425 3.620924 2.346378 2.650796 3.586503 28 C 7.575817 4.072120 1.344007 4.036458 4.583976 29 C 7.802171 3.615401 2.349706 4.947211 5.053258 30 C 6.869405 2.344325 3.607781 4.795260 4.628402 31 C 5.549512 1.353413 4.062899 3.679245 3.617663 32 H 8.066889 6.859450 6.597263 4.739742 3.123489 33 H 6.730695 3.327920 4.891031 4.257214 2.134192 34 H 4.164125 4.768043 5.749232 0.974567 3.211331 35 H 2.834639 2.249574 6.202398 3.358529 4.122317 36 H 2.452738 7.156623 10.634053 6.077806 6.865252 37 H 4.417635 8.637843 11.406651 6.613482 7.306670 38 H 6.770949 10.732672 12.756599 8.026897 8.819910 39 H 7.120632 9.728828 9.891898 5.845374 7.487142 40 H 4.918626 7.345937 8.076879 3.669636 5.634526 41 H 6.582321 4.511638 2.585811 2.263554 3.718120 42 H 8.834631 4.505934 2.589362 5.990215 6.015618 43 H 7.292472 2.556686 4.508712 5.761354 5.358227 44 H 4.094034 2.295705 6.139559 3.359636 2.079055 45 H 3.531388 3.836880 6.740414 2.705416 2.048341 46 H 4.207480 4.672271 5.544082 2.582968 5.136755 47 H 3.481221 4.401038 6.593438 3.918878 5.940889 48 H 4.619411 3.527797 4.881481 3.307972 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443343 0.000000 9 N 9.226635 11.342739 7.628482 0.000000 10 C 1.319579 1.359508 5.770121 10.036217 0.000000 11 C 2.201611 1.320761 5.661938 11.376857 2.088952 12 C 2.435769 3.602661 3.348458 10.005698 3.475211 13 C 3.281139 4.363902 2.969616 10.015962 4.256211 14 C 4.615674 5.856867 2.477354 10.048672 5.712439 15 C 5.708993 6.853443 3.164232 10.350423 6.722955 16 C 4.749000 6.427863 1.301753 8.885607 6.008118 17 C 6.099304 8.074729 2.308079 7.753205 7.416365 18 C 5.304604 7.403415 1.381215 6.859984 6.612603 19 C 8.300373 10.467811 6.487942 1.157947 9.191698 20 C 5.693800 7.918938 2.466475 5.385840 6.928485 21 C 6.611551 8.855784 3.731814 4.830907 7.810693 22 C 7.333179 9.587410 4.877088 3.508290 8.431439 23 C 7.243610 9.466392 5.082412 2.596086 8.249673 24 C 6.415874 8.595099 4.250707 3.508462 7.417033 25 C 5.585025 7.778853 2.869287 4.832008 6.711788 26 C 3.966893 4.255791 4.433912 11.371276 4.564699 27 C 4.309447 4.309953 5.216098 11.583687 4.638588 28 C 5.373045 4.838837 6.564554 12.912245 5.451628 29 C 6.065413 5.296597 7.223299 13.976330 6.130126 30 C 5.827481 5.248702 6.683730 13.808648 6.073698 31 C 4.845508 4.745996 5.348105 12.568467 5.338827 32 H 2.099663 2.152073 6.403168 9.774108 1.080750 33 H 3.229925 2.150881 6.134318 12.304599 3.150092 34 H 3.217498 4.979443 1.976962 8.180752 4.341021 35 H 5.108581 6.100742 3.321219 10.943531 6.142665 36 H 6.975677 8.973542 3.350934 7.706434 8.281739 37 H 6.981992 9.175302 4.069057 5.637124 8.205623 38 H 8.167505 10.404960 5.836395 3.487778 9.238066 39 H 6.667209 8.741590 4.893225 3.488136 7.547746 40 H 5.161602 7.248562 2.520734 5.647754 6.258886 41 H 4.109483 4.393239 4.984462 10.807251 4.448873 42 H 7.001842 6.003196 8.298369 14.986528 6.937807 43 H 6.624284 5.926037 7.431452 14.701304 6.846829 44 H 3.264475 3.970736 4.034946 10.905971 4.128855 45 H 2.522226 4.196796 2.734173 9.136991 3.756745 46 H 5.583958 6.872671 2.968142 9.612551 6.585674 47 H 6.624212 7.853820 3.464341 10.531132 7.700267 48 H 6.029487 6.830850 4.169253 11.308416 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754889 2.547284 1.559952 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956879 2.518744 1.506673 2.483359 17 C 7.216372 4.762528 4.810454 3.914174 4.677899 18 C 6.681676 4.355882 4.268419 3.669688 4.344132 19 C 10.416616 8.933521 8.936511 8.922324 9.254537 20 C 7.409504 5.334401 5.286930 4.936466 5.475227 21 C 8.398699 6.367458 6.524060 6.143312 6.765016 22 C 9.285884 7.447346 7.593881 7.342762 7.879336 23 C 9.287204 7.636992 7.628063 7.536795 7.918073 24 C 8.404590 6.804751 6.607463 6.599829 6.859156 25 C 7.419890 5.607591 5.350496 5.236929 5.548534 26 C 3.205170 2.506617 1.523976 2.531177 3.006356 27 C 3.594043 3.568979 2.537009 3.623711 3.675214 28 C 4.222008 4.698985 3.806990 4.768803 4.683467 29 C 4.521129 5.054611 4.348157 5.121301 5.137052 30 C 4.213008 4.367993 3.843130 4.414477 4.679501 31 C 3.557300 3.090508 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181542 6.619170 7.568812 33 H 1.081515 2.856638 3.538435 4.810240 5.840280 34 H 4.351804 2.646196 1.931005 2.508569 3.070563 35 H 4.876039 2.762129 2.165294 1.092967 2.159860 36 H 8.138707 5.719015 5.868391 4.950105 5.679112 37 H 8.633922 6.514790 6.807196 6.304222 7.042337 38 H 10.124765 8.307061 8.553995 8.274183 8.860384 39 H 8.659679 7.269189 6.956566 7.080028 7.201791 40 H 6.866595 5.127116 4.638575 4.612627 4.771421 41 H 3.908480 3.821083 2.739792 3.875015 3.818868 42 H 5.344764 6.099647 5.431096 6.173065 6.106081 43 H 4.865560 5.044486 4.688204 5.085152 5.396686 44 H 2.735433 1.091195 2.189015 2.810154 4.234039 45 H 3.311900 1.091434 2.178566 2.765692 4.189236 46 H 6.002352 4.198433 2.770035 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239752 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758572 10.318908 6.777139 27 C 4.886595 7.252283 6.584915 10.595252 7.417064 28 C 6.136644 8.537551 7.934977 11.942425 8.798405 29 C 6.574808 8.974373 8.560386 12.966985 9.573350 30 C 5.854583 8.179594 7.946958 12.749743 9.092333 31 C 4.506719 6.814236 6.585725 11.490158 7.752053 32 H 6.804141 8.042609 7.147513 9.022866 7.256878 33 H 5.687866 7.593072 7.199478 11.312890 8.078845 34 H 2.488028 4.243596 3.227801 7.126640 3.828783 35 H 2.120851 4.259243 4.328789 9.803537 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734780 2.724680 4.588539 2.160855 38 H 6.861842 5.068296 4.649363 2.673665 3.405601 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776382 4.027543 2.685849 4.597476 2.150748 41 H 4.924711 7.180031 6.336575 9.862509 6.983314 42 H 7.639927 10.041113 9.638479 13.991998 10.646736 43 H 6.488474 8.720477 8.631209 13.624333 9.850673 44 H 3.342564 5.069280 4.941299 9.816933 6.063103 45 H 2.572012 3.923566 3.506240 8.053303 4.429951 46 H 2.756918 4.791077 4.173845 8.553392 5.068240 47 H 2.695011 4.494723 4.395685 9.426627 5.580997 48 H 3.437686 5.711743 5.399019 10.228897 6.520748 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386967 0.000000 26 C 8.038043 9.086334 9.047952 7.954700 6.739811 27 C 8.738536 9.656451 9.421637 8.214840 7.122586 28 C 10.120452 11.042317 10.789785 9.564612 8.492870 29 C 10.854580 11.875527 11.751699 10.584797 9.432903 30 C 10.305534 11.423902 11.461388 10.390632 9.153050 31 C 8.942645 10.082189 10.175399 9.153638 7.886730 32 H 8.057333 8.513209 8.222642 7.434730 6.917426 33 H 9.090627 10.065555 10.130615 9.236252 8.169392 34 H 5.154212 6.040917 5.872245 4.756065 3.572901 35 H 6.798315 8.069829 8.394564 7.545694 6.169637 36 H 2.924805 4.245394 5.261255 5.280186 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129246 8.760774 7.498912 6.507926 42 H 11.933860 12.945198 12.795227 11.608940 10.477289 43 H 11.013737 12.184165 12.307328 11.285673 10.016064 44 H 7.009828 8.170646 8.489935 7.733016 6.498094 45 H 5.365365 6.456643 6.741997 6.029507 4.847039 46 H 6.425025 7.410667 7.279909 6.124879 4.893516 47 H 6.780314 7.933976 8.075660 7.110561 5.798323 48 H 7.825460 8.926266 8.915583 7.805019 6.523231 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532173 5.462009 6.242874 7.012825 7.067969 33 H 3.045911 3.541841 3.909854 3.885638 3.429392 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022335 4.969869 5.021929 4.066189 36 H 7.287319 8.326281 9.605117 10.008579 9.167333 37 H 8.326612 9.165922 10.529936 11.148003 10.475233 38 H 10.060325 10.675460 12.061577 12.863414 12.365181 39 H 8.191138 8.269014 9.570600 10.685188 10.631327 40 H 5.930229 6.197188 7.547915 8.539856 8.353072 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970056 4.035700 45 H 3.457269 4.471156 5.688348 6.113936 5.417755 46 H 3.347299 3.693912 4.799851 5.516135 5.289568 47 H 4.007518 4.730846 5.656449 5.989887 5.435206 48 H 2.667807 3.178178 3.938529 4.280687 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374548 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969839 4.927912 0.000000 35 H 2.796882 7.125158 4.719166 3.514308 0.000000 36 H 7.806047 8.863864 8.517256 5.284332 5.202041 37 H 9.093735 8.522276 9.255456 5.683274 6.805681 38 H 11.009836 9.281918 10.905771 7.064994 8.938924 39 H 9.467045 7.470024 9.522426 5.036771 8.088369 40 H 7.143070 6.522924 7.582642 2.782112 5.628250 41 H 3.371854 5.124219 4.131587 3.185921 4.516427 42 H 3.388285 7.770977 4.647654 6.937098 6.028659 43 H 2.134574 7.861057 3.941259 6.556686 4.534349 44 H 2.800192 5.165189 2.693357 3.631607 2.579425 45 H 4.099314 4.605134 3.798213 2.526677 3.094747 46 H 4.288233 7.320812 6.178263 2.622835 3.062951 47 H 4.441880 8.546474 6.759162 3.892471 2.514693 48 H 3.111372 7.776528 5.647428 3.724587 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304481 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294614 4.960210 4.302439 0.000000 40 H 4.753936 4.298273 4.959764 2.479107 0.000000 41 H 8.256802 8.866053 10.171229 7.448373 5.535017 42 H 11.070793 12.231086 13.937436 11.670302 9.564908 43 H 9.656346 11.097756 13.092245 11.580604 9.260364 44 H 5.955216 7.009407 8.973282 8.261386 6.070374 45 H 4.829198 5.475336 7.278108 6.601169 4.538556 46 H 5.804310 6.860685 8.437845 6.352991 4.008957 47 H 5.388544 6.968591 8.867201 7.527321 5.132945 48 H 6.710730 8.105307 9.917950 8.070462 5.680418 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528763 0.000000 44 H 4.485549 5.967390 4.507336 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522400 6.479086 6.126366 4.755359 4.377985 47 H 4.895803 6.910307 6.019843 4.914845 4.848756 48 H 3.518344 5.183178 4.621491 4.442042 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865838521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000038 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1397 190. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000155 -0.000002916 -0.000001241 2 9 -0.000001035 -0.000001257 -0.000000233 3 9 0.000000924 0.000002835 0.000000918 4 8 0.000000518 0.000000855 0.000000257 5 7 -0.000002362 0.000000817 0.000000705 6 7 -0.000001770 0.000001297 0.000001302 7 7 -0.000003090 0.000001908 0.000001789 8 7 0.000000584 -0.000000858 -0.000000540 9 7 0.000001233 0.000001329 0.000000109 10 6 -0.000002414 0.000002401 0.000001429 11 6 -0.000002438 0.000001304 0.000001173 12 6 -0.000001206 -0.000000401 0.000000117 13 6 -0.000000313 -0.000000137 0.000000212 14 6 0.000000781 -0.000000841 -0.000000500 15 6 0.000001698 -0.000000949 -0.000000832 16 6 0.000000236 -0.000001544 -0.000000776 17 6 0.000000214 -0.000002624 -0.000001076 18 6 0.000000464 -0.000001490 -0.000000626 19 6 0.000001405 0.000000627 0.000000242 20 6 0.000000557 -0.000000879 -0.000000442 21 6 0.000000270 -0.000001352 -0.000000760 22 6 0.000000148 -0.000000671 -0.000000453 23 6 0.000000929 0.000000253 -0.000000156 24 6 0.000001249 0.000000795 -0.000000434 25 6 0.000001214 0.000000092 -0.000000222 26 6 0.000000021 0.000000317 0.000000104 27 6 0.000000557 0.000001344 0.000000469 28 6 0.000000500 0.000001835 0.000000464 29 6 0.000000101 0.000001148 0.000000455 30 6 -0.000000392 0.000000058 0.000000155 31 6 -0.000000565 -0.000000235 -0.000000147 32 1 -0.000002783 0.000002853 0.000001946 33 1 -0.000002508 0.000000839 0.000001085 34 1 0.000000482 0.000000530 0.000000036 35 1 0.000000106 -0.000001739 -0.000000736 36 1 0.000000061 -0.000003237 -0.000001311 37 1 -0.000000221 -0.000002160 -0.000000801 38 1 0.000000104 -0.000001191 -0.000000457 39 1 0.000001872 0.000001503 0.000000156 40 1 0.000001521 0.000000526 -0.000000178 41 1 0.000000822 0.000001981 0.000000611 42 1 0.000000115 0.000001437 0.000000594 43 1 -0.000000833 -0.000000482 0.000000062 44 1 -0.000001891 -0.000000882 0.000000123 45 1 -0.000001487 -0.000000583 0.000000217 46 1 0.000002254 -0.000000185 -0.000000693 47 1 0.000002282 -0.000001613 -0.000001278 48 1 0.000001931 -0.000000658 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003237 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000094 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= 1.05D-11 DEPred=-1.47D-11 R=-7.10D-01 Trust test=-7.10D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.83791044D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10938 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 -0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 0.00000 0.00000 0.00001 0.00001 3.12093 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11269 D5 1.23919 -0.00000 0.00000 0.00000 0.00000 1.23919 D6 -0.88044 0.00000 0.00000 0.00000 0.00000 -0.88044 D7 -2.97872 0.00000 0.00000 0.00000 0.00000 -2.97872 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00001 -0.00001 3.08485 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 D12 -3.07936 0.00000 0.00000 0.00001 0.00001 -3.07935 D13 0.07107 0.00000 0.00000 0.00001 0.00001 0.07108 D14 -1.57114 0.00000 0.00000 0.00003 0.00003 -1.57111 D15 2.57387 0.00000 0.00000 0.00003 0.00003 2.57390 D16 0.52130 0.00000 0.00000 0.00003 0.00003 0.52133 D17 1.49399 0.00000 0.00000 0.00002 0.00002 1.49402 D18 -0.64418 0.00000 0.00000 0.00002 0.00002 -0.64416 D19 -2.69675 0.00000 0.00000 0.00002 0.00002 -2.69673 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00498 0.00000 0.00000 -0.00000 -0.00000 0.00498 D25 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D26 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12763 -0.00000 0.00000 -0.00001 -0.00001 -3.12764 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14125 0.00000 0.00000 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0.00000 0.00000 3.14156 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11660 D88 0.01579 0.00000 0.00000 0.00000 0.00000 0.01580 D89 3.13864 0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00620 0.00000 0.00000 0.00000 0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13783 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D100 0.00420 0.00000 0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 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3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000044 0.000004 NO Predicted change in Energy=-5.839076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962959 7.948314 6.665640 2 9 0 -2.010522 10.803487 2.889473 3 9 0 2.351599 9.527672 -0.056462 4 8 0 1.107015 8.410728 4.443505 5 7 0 1.133741 11.171699 5.057073 6 7 0 2.183352 10.902701 5.859203 7 7 0 2.699703 12.558056 4.411456 8 7 0 -0.483231 7.355940 6.490831 9 7 0 3.712831 4.223762 12.038465 10 6 0 3.095132 11.758173 5.437166 11 6 0 1.460123 12.154713 4.198932 12 6 0 -0.086820 10.393284 5.138236 13 6 0 -0.044889 9.172968 4.183263 14 6 0 -1.330319 8.308374 4.366546 15 6 0 -1.303912 7.079792 3.447383 16 6 0 -1.463450 7.861258 5.799175 17 6 0 -2.194614 7.256418 8.036308 18 6 0 -0.876041 7.013172 7.769880 19 6 0 2.938070 4.697196 11.319823 20 6 0 0.107402 6.424083 8.696798 21 6 0 -0.143016 6.371356 10.074297 22 6 0 0.779589 5.802895 10.938219 23 6 0 1.975693 5.284879 10.427238 24 6 0 2.242290 5.339571 9.054878 25 6 0 1.310033 5.907125 8.199043 26 6 0 0.061700 9.664240 2.744584 27 6 0 1.175948 9.352374 1.966557 28 6 0 1.266832 9.841277 0.672433 29 6 0 0.287982 10.639873 0.103574 30 6 0 -0.828550 10.957010 0.870753 31 6 0 -0.919283 10.467354 2.162878 32 1 0 4.076004 11.811344 5.887814 33 1 0 0.771334 12.538945 3.458925 34 1 0 0.972251 7.973952 5.304229 35 1 0 -2.195419 8.928833 4.119141 36 1 0 -2.751093 7.052144 8.938947 37 1 0 -1.057078 6.791800 10.479510 38 1 0 0.584362 5.765219 12.003839 39 1 0 3.171182 4.936780 8.667218 40 1 0 1.505615 5.946935 7.133773 41 1 0 1.965954 8.735305 2.374557 42 1 0 0.401528 11.001153 -0.911368 43 1 0 -1.627571 11.577912 0.483178 44 1 0 -0.935383 11.038179 4.904230 45 1 0 -0.170916 10.053428 6.171994 46 1 0 -0.416177 6.479050 3.655974 47 1 0 -2.191950 6.465883 3.611644 48 1 0 -1.283434 7.386402 2.399205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828932 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660086 4.226032 4.800652 0.000000 5 N 5.455332 3.836725 5.507654 2.828452 0.000000 6 N 5.988594 5.139817 6.075698 3.061475 1.348130 7 N 7.641781 5.251777 5.409870 4.442748 2.188846 8 N 2.555487 5.214209 7.457864 2.798751 4.385234 9 N 9.343752 12.639367 13.276734 9.055627 10.181618 10 C 7.261173 5.785315 5.975611 4.018128 2.082181 11 C 6.583472 3.947895 5.079808 3.768544 1.345083 12 C 4.072225 2.987614 5.803453 2.416283 1.449926 13 C 4.022077 2.862900 4.883056 1.405567 2.479443 14 C 2.842708 2.978256 5.882704 2.440696 3.840189 15 C 3.723432 3.830988 5.624216 2.928518 5.027619 16 C 1.734032 4.174011 7.184707 2.957541 4.272602 17 C 1.716917 6.253439 9.556127 5.014122 5.939966 18 C 2.539501 6.282668 8.831308 4.117092 5.356481 19 C 8.188610 11.525890 12.373250 8.026633 9.186774 20 C 3.984471 7.575606 9.554489 4.799634 6.069664 21 C 4.696575 8.645985 10.900354 6.117797 7.060165 22 C 6.071608 9.877902 11.714444 7.006377 7.971032 23 C 6.755279 10.156912 11.315943 6.806658 8.012628 24 C 6.293538 9.271085 10.028393 5.655583 7.157167 25 C 4.977574 7.949339 9.074502 4.518110 6.133416 26 C 5.240958 2.369173 3.620518 2.355908 2.961302 27 C 6.417423 3.620925 2.346378 2.650796 3.586505 28 C 7.575815 4.072120 1.344007 4.036458 4.583973 29 C 7.802168 3.615401 2.349706 4.947212 5.053247 30 C 6.869401 2.344324 3.607781 4.795260 4.628386 31 C 5.549508 1.353413 4.062898 3.679246 3.617648 32 H 8.066909 6.859419 6.597208 4.739738 3.123490 33 H 6.730666 3.327885 4.891109 4.257259 2.134192 34 H 4.164129 4.768045 5.749231 0.974567 3.211347 35 H 2.834641 2.249577 6.202390 3.358529 4.122313 36 H 2.452740 7.156617 10.634053 6.077808 6.865247 37 H 4.417637 8.637786 11.406612 6.613440 7.306574 38 H 6.770950 10.732625 12.756569 8.026864 8.819830 39 H 7.120628 9.728856 9.891946 5.845413 7.487224 40 H 4.918620 7.345978 8.076933 3.669700 5.634636 41 H 6.582320 4.511638 2.585812 2.263553 3.718130 42 H 8.834628 4.505935 2.589361 5.990215 6.015606 43 H 7.292467 2.556685 4.508712 5.761354 5.358206 44 H 4.094007 2.295703 6.139572 3.359636 2.079053 45 H 3.531387 3.836885 6.740413 2.705410 2.048343 46 H 4.207484 4.672282 5.544084 2.582964 5.136758 47 H 3.481228 4.401051 6.593435 3.918875 5.940891 48 H 4.619417 3.527816 4.881476 3.307968 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482090 6.443360 0.000000 9 N 9.226636 11.342758 7.628480 0.000000 10 C 1.319579 1.359508 5.770142 10.036236 0.000000 11 C 2.201611 1.320761 5.661947 11.376860 2.088952 12 C 2.435771 3.602660 3.348449 10.005673 3.475211 13 C 3.281129 4.363906 2.969614 10.015952 4.256206 14 C 4.615674 5.856867 2.477353 10.048669 5.712439 15 C 5.708986 6.853448 3.164230 10.350425 6.722951 16 C 4.749015 6.427870 1.301754 8.885606 6.008132 17 C 6.099323 8.074729 2.308080 7.753203 7.416383 18 C 5.304621 7.403425 1.381215 6.859982 6.612624 19 C 8.300377 10.467831 6.487941 1.157946 9.191719 20 C 5.693815 7.918953 2.466475 5.385839 6.928509 21 C 6.611513 8.855738 3.731807 4.830907 7.810658 22 C 7.333142 9.587371 4.877081 3.508291 8.431408 23 C 7.243617 9.466411 5.082411 2.596087 8.249696 24 C 6.415936 8.595181 4.250712 3.508462 7.417117 25 C 5.585098 7.778939 2.869295 4.832008 6.711878 26 C 3.966868 4.255783 4.433910 11.371269 4.564675 27 C 4.309417 4.309960 5.216099 11.583685 4.638563 28 C 5.373008 4.838833 6.564555 12.912245 5.451592 29 C 6.065375 5.296571 7.223299 13.976326 6.130081 30 C 5.827447 5.248666 6.683729 13.808641 6.073654 31 C 4.845482 4.745967 5.348104 12.568458 5.338793 32 H 2.099662 2.152073 6.403193 9.774139 1.080750 33 H 3.229926 2.150880 6.134324 12.304599 3.150091 34 H 3.217504 4.979473 1.976965 8.180747 4.341039 35 H 5.108582 6.100732 3.321219 10.943527 6.142661 36 H 6.975698 8.973540 3.350934 7.706430 8.281758 37 H 6.981915 9.175206 4.069044 5.637126 8.205543 38 H 8.167438 10.404883 5.836387 3.487779 9.238000 39 H 6.667306 8.741720 4.893233 3.488135 7.547875 40 H 5.161731 7.248709 2.520749 5.647754 6.259035 41 H 4.109456 4.393264 4.984463 10.807252 4.448859 42 H 7.001801 6.003167 8.298369 14.986525 6.937757 43 H 6.624250 5.925989 7.431450 14.701294 6.846781 44 H 3.264481 3.970731 4.034925 10.905937 4.128857 45 H 2.522237 4.196798 2.734161 9.136956 3.756753 46 H 5.583947 6.872684 2.968139 9.612553 6.585672 47 H 6.624209 7.853823 3.464338 10.531137 7.700266 48 H 6.029473 6.830852 4.169251 11.308416 6.892998 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340076 1.550130 0.000000 14 C 4.754891 2.547282 1.559951 0.000000 15 C 5.827481 3.914017 2.551087 1.534592 0.000000 16 C 5.435238 2.956874 2.518744 1.506673 2.483359 17 C 7.216359 4.762514 4.810450 3.914175 4.677903 18 C 6.681674 4.355867 4.268414 3.669687 4.344133 19 C 10.416620 8.933498 8.936502 8.922321 9.254538 20 C 7.409505 5.334383 5.286924 4.936464 5.475228 21 C 8.398642 6.367398 6.524028 6.143301 6.765024 22 C 9.285834 7.447290 7.593852 7.342753 7.879344 23 C 9.287208 7.636969 7.628055 7.536792 7.918074 24 C 8.404651 6.804767 6.607478 6.599833 6.859149 25 C 7.419958 5.607616 5.350518 5.236936 5.548525 26 C 3.205179 2.506618 1.523977 2.531176 3.006359 27 C 3.594072 3.568982 2.537009 3.623708 3.675212 28 C 4.222031 4.698988 3.806990 4.768801 4.683468 29 C 4.521129 5.054613 4.348158 5.121301 5.137058 30 C 4.212991 4.367993 3.843131 4.414478 4.679510 31 C 3.557284 3.090508 2.553812 3.112281 3.643277 32 H 3.132580 4.461150 5.181533 6.619168 7.568803 33 H 1.081515 2.856637 3.538458 4.810245 5.840302 34 H 4.351834 2.646196 1.931005 2.508569 3.070556 35 H 4.876029 2.762130 2.165293 1.092967 2.159861 36 H 8.138691 5.719001 5.868387 4.950107 5.679117 37 H 8.633817 6.514698 6.807145 6.304204 7.042349 38 H 10.124681 8.306984 8.553954 8.274170 8.860396 39 H 8.659784 7.269231 6.956598 7.080038 7.201780 40 H 6.866721 5.127186 4.638627 4.612642 4.771402 41 H 3.908524 3.821086 2.739791 3.875011 3.818861 42 H 5.344763 6.099648 5.431097 6.173065 6.106088 43 H 4.865530 5.044484 4.688204 5.085153 5.396698 44 H 2.735424 1.091195 2.189014 2.810144 4.234034 45 H 3.311897 1.091435 2.178565 2.765695 4.189236 46 H 6.002371 4.198430 2.770034 2.164948 1.092005 47 H 6.785671 4.710258 3.502132 2.169575 1.092006 48 H 5.788170 4.239754 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608747 5.702041 0.000000 20 C 3.595729 2.535411 1.474233 4.227892 0.000000 21 C 4.715932 3.024200 2.501917 3.721187 1.401068 22 C 5.973094 4.402238 3.774156 2.455042 2.421090 23 C 6.315410 5.195669 4.263911 1.438140 2.789752 24 C 5.539948 4.939424 3.765123 2.454940 2.421185 25 C 4.155744 3.758939 2.487255 3.722055 1.400474 26 C 3.861004 6.236256 5.758569 10.318902 6.777135 27 C 4.886595 7.252282 6.584914 10.595251 7.417063 28 C 6.136644 8.537550 7.934976 11.942425 8.798405 29 C 6.574807 8.974370 8.560383 12.966982 9.573349 30 C 5.854582 8.179589 7.946954 12.749736 9.092328 31 C 4.506718 6.814231 6.585720 11.490149 7.752047 32 H 6.804159 8.042638 7.147543 9.022899 7.256912 33 H 5.687863 7.593047 7.199468 11.312890 8.078840 34 H 2.488033 4.243599 3.227803 7.126636 3.828783 35 H 2.120851 4.259245 4.328789 9.803534 5.703657 36 H 3.488676 1.079887 2.209990 6.601585 2.936680 37 H 4.818134 2.734794 2.724679 4.588540 2.160855 38 H 6.861834 5.068303 4.649363 2.673666 3.405600 39 H 6.185309 5.879671 4.636446 2.673585 3.405832 40 H 3.776391 4.027531 2.685847 4.597476 2.150748 41 H 4.924711 7.180031 6.336575 9.862510 6.983315 42 H 7.639926 10.041110 9.638477 13.991996 10.646734 43 H 6.488472 8.720470 8.631203 13.624323 9.850667 44 H 3.342544 5.069249 4.941270 9.816900 6.063073 45 H 2.572012 3.923554 3.506222 8.053269 4.429925 46 H 2.756917 4.791081 4.173845 8.553394 5.068241 47 H 2.695010 4.494730 4.395688 9.426631 5.581000 48 H 3.437687 5.711748 5.399020 10.228898 6.520749 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417321 2.792009 2.407311 1.386966 0.000000 26 C 8.038015 9.086308 9.047947 7.954718 6.739834 27 C 8.738512 9.656429 9.421637 8.214863 7.122613 28 C 10.120429 11.042296 10.789786 9.564637 8.492896 29 C 10.854553 11.875503 11.751697 10.584818 9.432927 30 C 10.305504 11.423874 11.461381 10.390649 9.153072 31 C 8.942614 10.082160 10.175391 9.153654 7.886750 32 H 8.057310 8.513190 8.222677 7.434827 6.917527 33 H 9.090563 10.065499 10.130614 9.236308 8.169452 34 H 5.154191 6.040898 5.872242 4.756084 3.572929 35 H 6.798303 8.069819 8.394562 7.545699 6.169645 36 H 2.924817 4.245401 5.261249 5.280172 4.283838 37 H 1.084657 2.135813 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155931 1.084140 2.150496 40 H 3.397764 3.875780 3.392079 2.145280 1.083807 41 H 8.325984 9.129227 8.760776 7.498937 6.507955 42 H 11.933834 12.945174 12.795225 11.608962 10.477314 43 H 11.013704 12.184134 12.307319 11.285689 10.016083 44 H 7.009755 8.170578 8.489902 7.733021 6.498107 45 H 5.365296 6.456577 6.741965 6.029514 4.847057 46 H 6.425035 7.410677 7.279910 6.124869 4.893503 47 H 6.780335 7.933996 8.075663 7.110546 5.798304 48 H 7.825465 8.926271 8.915583 7.805014 6.523224 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386378 0.000000 29 C 2.824535 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384768 32 H 5.532141 5.461970 6.242821 7.012766 7.067916 33 H 3.045947 3.541908 3.909920 3.885677 3.429400 34 H 3.199681 3.616849 5.002721 5.884061 5.638904 35 H 2.743140 4.022328 4.969863 5.021924 4.066185 36 H 7.287316 8.326280 9.605115 10.008576 9.167328 37 H 8.326563 9.165878 10.529893 11.147955 10.475181 38 H 10.060285 10.675425 12.061542 12.863375 12.365138 39 H 8.191174 8.269056 9.570644 10.685229 10.631364 40 H 5.930280 6.197243 7.547969 8.539906 8.353119 41 H 2.150819 1.082288 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145341 1.083293 2.165870 43 H 3.410240 3.874681 3.380723 2.166416 1.083590 44 H 2.746990 3.991188 4.918377 4.970068 4.035708 45 H 3.457270 4.471154 5.688348 6.113937 5.417758 46 H 3.347303 3.693912 4.799855 5.516144 5.289579 47 H 4.007520 4.730843 5.656449 5.989892 5.435215 48 H 2.667811 3.178174 3.938529 4.280695 3.910541 31 32 33 34 35 31 C 0.000000 32 H 6.374508 0.000000 33 H 2.971434 4.165302 0.000000 34 H 4.434303 4.969853 4.927948 0.000000 35 H 2.796879 7.125154 4.719154 3.514309 0.000000 36 H 7.806042 8.863896 8.517225 5.284335 5.202044 37 H 9.093682 8.522208 9.255343 5.683238 6.805661 38 H 11.009793 9.281862 10.905681 7.064965 8.938910 39 H 9.467079 7.470169 9.522526 5.036805 8.088380 40 H 7.143116 6.523082 7.582761 2.782176 5.628266 41 H 3.371854 5.124188 4.131664 3.185920 4.516421 42 H 3.388285 7.770912 4.647690 6.937098 6.028654 43 H 2.134573 7.861002 3.941244 6.556686 4.534346 44 H 2.800199 5.165193 2.693342 3.631604 2.579417 45 H 4.099317 4.605145 3.798207 2.526671 3.094759 46 H 4.288242 7.320804 6.178296 2.622825 3.062951 47 H 4.441888 8.546470 6.759176 3.892465 2.514695 48 H 3.111385 7.776509 5.647458 3.724580 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304517 0.000000 38 H 4.709034 2.464097 0.000000 39 H 6.294596 4.960211 4.302440 0.000000 40 H 4.753914 4.298273 4.959765 2.479109 0.000000 41 H 8.256802 8.866014 10.171199 7.448419 5.535075 42 H 11.070790 12.231038 13.937397 11.670344 9.564958 43 H 9.656340 11.097701 13.092199 11.580637 9.260408 44 H 5.955184 7.009300 8.973192 8.261417 6.070427 45 H 4.829187 5.475235 7.278022 6.601200 4.538618 46 H 5.804315 6.860701 8.437860 6.352975 4.008929 47 H 5.388552 6.968625 8.867230 7.527294 5.132902 48 H 6.710736 8.105314 9.917958 8.070455 5.680404 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528765 0.000000 44 H 4.485558 5.967402 4.507343 0.000000 45 H 4.552383 7.169372 6.067003 1.778024 0.000000 46 H 3.522395 6.479096 6.126378 4.755352 4.377978 47 H 4.895796 6.910314 6.019855 4.914837 4.848757 48 H 3.518334 5.183186 4.621508 4.442045 4.752332 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867897136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000056 0.000005 -0.000011 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2430 2175. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000062 -0.000002878 -0.000001144 2 9 -0.000000922 -0.000001380 -0.000000300 3 9 0.000001091 0.000002794 0.000000830 4 8 0.000000280 0.000000809 0.000000191 5 7 -0.000001461 0.000000656 0.000001044 6 7 -0.000002345 0.000001462 0.000000887 7 7 -0.000002629 0.000002389 0.000001536 8 7 0.000000559 -0.000000882 -0.000000558 9 7 0.000001345 0.000001195 0.000000221 10 6 -0.000002790 0.000001979 0.000001815 11 6 -0.000002532 0.000001065 0.000001060 12 6 -0.000001704 -0.000000096 0.000000503 13 6 0.000000172 0.000000146 -0.000000303 14 6 0.000000116 -0.000001415 -0.000000687 15 6 0.000002003 -0.000000780 -0.000000891 16 6 0.000000780 -0.000001474 -0.000000734 17 6 0.000000135 -0.000002541 -0.000001105 18 6 0.000000449 -0.000001456 -0.000000777 19 6 0.000001015 0.000000930 -0.000000105 20 6 0.000000739 -0.000000924 -0.000000671 21 6 0.000000159 -0.000001368 -0.000000503 22 6 0.000000570 -0.000000999 -0.000000367 23 6 0.000000927 0.000000250 -0.000000306 24 6 0.000001599 0.000000637 0.000000289 25 6 0.000001022 0.000000314 -0.000000294 26 6 -0.000000131 0.000000422 0.000000252 27 6 0.000000353 0.000001579 0.000000434 28 6 0.000000556 0.000001724 0.000000762 29 6 -0.000000020 0.000001099 0.000000445 30 6 -0.000000523 0.000000111 0.000000126 31 6 -0.000000334 -0.000000392 0.000000255 32 1 -0.000002775 0.000002957 0.000001919 33 1 -0.000002648 0.000000709 0.000000939 34 1 0.000000537 0.000000549 0.000000166 35 1 0.000000133 -0.000001751 -0.000000732 36 1 0.000000008 -0.000003202 -0.000001353 37 1 -0.000000277 -0.000002278 -0.000000869 38 1 0.000000053 -0.000001276 -0.000000577 39 1 0.000001770 0.000001630 0.000000140 40 1 0.000001513 0.000000615 -0.000000176 41 1 0.000000873 0.000001966 0.000000534 42 1 0.000000076 0.000001459 0.000000519 43 1 -0.000000789 -0.000000484 -0.000000025 44 1 -0.000001736 -0.000000903 0.000000141 45 1 -0.000001410 -0.000000544 0.000000109 46 1 0.000002175 -0.000000241 -0.000000687 47 1 0.000002207 -0.000001605 -0.000001265 48 1 0.000001873 -0.000000577 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003202 RMS 0.000001234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000100 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= 5.91D-12 DEPred=-5.84D-11 R=-1.01D-01 Trust test=-1.01D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.84588850D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49371 0.50629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 -0.00000 0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64389 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 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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 0.000021 0.000004 NO Predicted change in Energy=-4.274399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962957 7.948328 6.665648 2 9 0 -2.010527 10.803483 2.889466 3 9 0 2.351597 9.527665 -0.056463 4 8 0 1.107013 8.410735 4.443507 5 7 0 1.133744 11.171702 5.057069 6 7 0 2.183344 10.902711 5.859216 7 7 0 2.699721 12.558043 4.411451 8 7 0 -0.483230 7.355948 6.490836 9 7 0 3.712830 4.223745 12.038458 10 6 0 3.095132 11.758172 5.437179 11 6 0 1.460142 12.154701 4.198916 12 6 0 -0.086822 10.393295 5.138231 13 6 0 -0.044892 9.172974 4.183262 14 6 0 -1.330322 8.308380 4.366551 15 6 0 -1.303916 7.079796 3.447390 16 6 0 -1.463448 7.861268 5.799181 17 6 0 -2.194610 7.256431 8.036315 18 6 0 -0.876038 7.013180 7.769886 19 6 0 2.938070 4.697184 11.319818 20 6 0 0.107404 6.424087 8.696801 21 6 0 -0.143028 6.371323 10.074296 22 6 0 0.779577 5.802857 10.938215 23 6 0 1.975695 5.284872 10.427236 24 6 0 2.242306 5.339600 9.054881 25 6 0 1.310049 5.907159 8.199048 26 6 0 0.061697 9.664239 2.744582 27 6 0 1.175946 9.352373 1.966556 28 6 0 1.266829 9.841270 0.672430 29 6 0 0.287977 10.639862 0.103567 30 6 0 -0.828556 10.957000 0.870745 31 6 0 -0.919288 10.467349 2.162873 32 1 0 4.075999 11.811347 5.887839 33 1 0 0.771364 12.538924 3.458895 34 1 0 0.972249 7.973962 5.304234 35 1 0 -2.195422 8.928838 4.119146 36 1 0 -2.751090 7.052159 8.938955 37 1 0 -1.057103 6.791741 10.479509 38 1 0 0.584337 5.765152 12.003832 39 1 0 3.171208 4.936833 8.667221 40 1 0 1.505642 5.946997 7.133781 41 1 0 1.965953 8.735307 2.374559 42 1 0 0.401521 11.001137 -0.911376 43 1 0 -1.627578 11.577898 0.483167 44 1 0 -0.935380 11.038192 4.904218 45 1 0 -0.170923 10.053443 6.171989 46 1 0 -0.416181 6.479053 3.655981 47 1 0 -2.191954 6.465888 3.611654 48 1 0 -1.283441 7.386405 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828932 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660084 4.226031 4.800652 0.000000 5 N 5.455330 3.836735 5.507652 2.828446 0.000000 6 N 5.988582 5.139826 6.075715 3.061480 1.348130 7 N 7.641779 5.251796 5.409864 4.442736 2.188846 8 N 2.555487 5.214211 7.457863 2.798750 4.385233 9 N 9.343753 12.639376 13.276733 9.055631 10.181629 10 C 7.261163 5.785329 5.975627 4.018126 2.082180 11 C 6.583475 3.947911 5.079790 3.768528 1.345083 12 C 4.072225 2.987615 5.803451 2.416283 1.449926 13 C 4.022077 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978254 5.882706 2.440696 3.840189 15 C 3.723433 3.830982 5.624217 2.928519 5.027618 16 C 1.734033 4.174011 7.184707 2.957539 4.272600 17 C 1.716917 6.253441 9.556127 5.014120 5.939966 18 C 2.539502 6.282671 8.831308 4.117092 5.356482 19 C 8.188611 11.525899 12.373248 8.026636 9.186784 20 C 3.984471 7.575611 9.554488 4.799635 6.069668 21 C 4.696575 8.646004 10.900364 6.117809 7.060195 22 C 6.071608 9.877920 11.714452 7.006388 7.971061 23 C 6.755280 10.156919 11.315942 6.806661 8.012636 24 C 6.293540 9.271081 10.028381 5.655575 7.157151 25 C 4.977576 7.949332 9.074489 4.518098 6.133394 26 C 5.240958 2.369173 3.620518 2.355908 2.961304 27 C 6.417423 3.620924 2.346378 2.650796 3.586504 28 C 7.575815 4.072120 1.344007 4.036458 4.583974 29 C 7.802168 3.615401 2.349706 4.947211 5.053252 30 C 6.869402 2.344325 3.607781 4.795260 4.628393 31 C 5.549508 1.353413 4.062899 3.679246 3.617655 32 H 8.066895 6.859434 6.597234 4.739740 3.123490 33 H 6.730675 3.327901 4.891069 4.257236 2.134192 34 H 4.164127 4.768044 5.749231 0.974567 3.211340 35 H 2.834639 2.249576 6.202394 3.358529 4.122315 36 H 2.452739 7.156618 10.634053 6.077806 6.865246 37 H 4.417636 8.637815 11.406631 6.613460 7.306622 38 H 6.770950 10.732650 12.756584 8.026881 8.819872 39 H 7.120630 9.728844 9.891924 5.845396 7.487192 40 H 4.918623 7.345959 8.076908 3.669671 5.634588 41 H 6.582320 4.511638 2.585811 2.263553 3.718125 42 H 8.834628 4.505935 2.589361 5.990215 6.015611 43 H 7.292468 2.556686 4.508712 5.761354 5.358216 44 H 4.094015 2.295704 6.139566 3.359636 2.079054 45 H 3.531383 3.836883 6.740413 2.705413 2.048342 46 H 4.207485 4.672277 5.544084 2.582966 5.136756 47 H 3.481229 4.401045 6.593437 3.918876 5.940890 48 H 4.619417 3.527807 4.881478 3.307970 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482085 6.443354 0.000000 9 N 9.226643 11.342758 7.628481 0.000000 10 C 1.319579 1.359508 5.770135 10.036236 0.000000 11 C 2.201611 1.320761 5.661945 11.376866 2.088952 12 C 2.435770 3.602660 3.348456 10.005690 3.475211 13 C 3.281134 4.363904 2.969616 10.015959 4.256208 14 C 4.615674 5.856867 2.477353 10.048671 5.712439 15 C 5.708989 6.853445 3.164229 10.350421 6.722952 16 C 4.749007 6.427866 1.301753 8.885606 6.008125 17 C 6.099312 8.074726 2.308080 7.753205 7.416371 18 C 5.304614 7.403421 1.381215 6.859983 6.612614 19 C 8.300383 10.467829 6.487942 1.157946 9.191718 20 C 5.693811 7.918949 2.466475 5.385839 6.928501 21 C 6.611534 8.855763 3.731811 4.830907 7.810678 22 C 7.333165 9.587395 4.877085 3.508291 8.431428 23 C 7.243620 9.466409 5.082412 2.596087 8.249692 24 C 6.415914 8.595149 4.250709 3.508462 7.417085 25 C 5.585069 7.778903 2.869291 4.832008 6.711840 26 C 3.966880 4.255786 4.433912 11.371274 4.564686 27 C 4.309431 4.309955 5.216099 11.583687 4.638574 28 C 5.373025 4.838833 6.564555 12.912246 5.451609 29 C 6.065393 5.296582 7.223299 13.976329 6.130102 30 C 5.827463 5.248682 6.683730 13.808646 6.073674 31 C 4.845494 4.745980 5.348105 12.568464 5.338809 32 H 2.099663 2.152073 6.403183 9.774135 1.080750 33 H 3.229925 2.150880 6.134323 12.304606 3.150092 34 H 3.217502 4.979459 1.976964 8.180751 4.341031 35 H 5.108581 6.100737 3.321219 10.943529 6.142663 36 H 6.975684 8.973538 3.350934 7.706432 8.281745 37 H 6.981954 9.175254 4.069051 5.637125 8.205583 38 H 8.167475 10.404925 5.836391 3.487778 9.238037 39 H 6.667268 8.741665 4.893229 3.488135 7.547823 40 H 5.161676 7.248644 2.520741 5.647754 6.258969 41 H 4.109468 4.393251 4.984463 10.807253 4.448865 42 H 7.001821 6.003179 8.298370 14.986528 6.937780 43 H 6.624266 5.926011 7.431452 14.701301 6.846804 44 H 3.264478 3.970734 4.034937 10.905958 4.128856 45 H 2.522231 4.196797 2.734169 9.136978 3.756749 46 H 5.583952 6.872677 2.968138 9.612547 6.585673 47 H 6.624210 7.853821 3.464337 10.531130 7.700266 48 H 6.029480 6.830850 4.169251 11.308413 6.893003 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340070 1.550130 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827475 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956876 2.518744 1.506673 2.483359 17 C 7.216363 4.762518 4.810451 3.914174 4.677902 18 C 6.681676 4.355875 4.268417 3.669687 4.344132 19 C 10.416625 8.933514 8.936508 8.922322 9.254534 20 C 7.409508 5.334394 5.286928 4.936465 5.475226 21 C 8.398673 6.367429 6.524045 6.143306 6.765019 22 C 9.285862 7.447321 7.593867 7.342758 7.879338 23 C 9.287212 7.636984 7.628060 7.536793 7.918071 24 C 8.404628 6.804764 6.607472 6.599830 6.859149 25 C 7.419930 5.607608 5.350509 5.236932 5.548526 26 C 3.205173 2.506618 1.523976 2.531176 3.006357 27 C 3.594056 3.568980 2.537009 3.623710 3.675213 28 C 4.222018 4.698987 3.806990 4.768802 4.683468 29 C 4.521127 5.054612 4.348157 5.121301 5.137055 30 C 4.212998 4.367993 3.843130 4.414478 4.679506 31 C 3.557291 3.090508 2.553811 3.112281 3.643273 32 H 3.132580 4.461150 5.181537 6.619169 7.568807 33 H 1.081515 2.856637 3.538446 4.810242 5.840291 34 H 4.351820 2.646196 1.931005 2.508569 3.070558 35 H 4.876034 2.762130 2.165293 1.092967 2.159861 36 H 8.138696 5.719005 5.868388 4.950106 5.679116 37 H 8.633870 6.514744 6.807170 6.304213 7.042343 38 H 10.124726 8.307024 8.553975 8.274177 8.860389 39 H 8.659740 7.269216 6.956584 7.080033 7.201781 40 H 6.866665 5.127156 4.638604 4.612634 4.771408 41 H 3.908501 3.821085 2.739792 3.875013 3.818865 42 H 5.344762 6.099647 5.431097 6.173065 6.106085 43 H 4.865543 5.044485 4.688204 5.085152 5.396693 44 H 2.735429 1.091195 2.189015 2.810149 4.234037 45 H 3.311899 1.091434 2.178565 2.765694 4.189236 46 H 6.002362 4.198431 2.770034 2.164948 1.092005 47 H 6.785667 4.710259 3.502132 2.169575 1.092006 48 H 5.788163 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535411 1.474233 4.227893 0.000000 21 C 4.715936 3.024198 2.501918 3.721187 1.401068 22 C 5.973097 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539946 4.939427 3.765123 2.454939 2.421185 25 C 4.155742 3.758943 2.487256 3.722056 1.400473 26 C 3.861004 6.236257 5.758571 10.318906 6.777137 27 C 4.886595 7.252282 6.584914 10.595253 7.417064 28 C 6.136644 8.537550 7.934976 11.942426 8.798406 29 C 6.574807 8.974371 8.560385 12.966985 9.573350 30 C 5.854582 8.179591 7.946956 12.749741 9.092331 31 C 4.506718 6.814233 6.585723 11.490155 7.752051 32 H 6.804150 8.042621 7.147529 9.022893 7.256899 33 H 5.687864 7.593057 7.199473 11.312896 8.078845 34 H 2.488031 4.243597 3.227802 7.126639 3.828784 35 H 2.120851 4.259244 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818140 2.734787 2.724680 4.588540 2.160855 38 H 6.861838 5.068299 4.649363 2.673666 3.405600 39 H 6.185306 5.879675 4.636446 2.673585 3.405832 40 H 3.776386 4.027537 2.685848 4.597476 2.150748 41 H 4.924711 7.180031 6.336575 9.862510 6.983315 42 H 7.639926 10.041111 9.638479 13.991999 10.646735 43 H 6.488473 8.720473 8.631206 13.624330 9.850671 44 H 3.342553 5.069261 4.941284 9.816920 6.063089 45 H 2.572011 3.923557 3.506232 8.053291 4.429940 46 H 2.756917 4.791080 4.173844 8.553389 5.068238 47 H 2.695010 4.494729 4.395686 9.426625 5.580996 48 H 3.437687 5.711747 5.399019 10.228894 6.520747 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038029 9.086322 9.047950 7.954711 6.739824 27 C 8.738524 9.656440 9.421638 8.214853 7.122601 28 C 10.120441 11.042307 10.789786 9.564626 8.492884 29 C 10.854567 11.875516 11.751699 10.584809 9.432916 30 C 10.305519 11.423889 11.461386 10.390642 9.153062 31 C 8.942630 10.082175 10.175396 9.153647 7.886741 32 H 8.057324 8.513205 8.222668 7.434789 6.917485 33 H 9.090597 10.065530 10.130619 9.236286 8.169427 34 H 5.154201 6.040908 5.872245 4.756076 3.572917 35 H 6.798309 8.069825 8.394563 7.545696 6.169641 36 H 2.924811 4.245398 5.261252 5.280180 4.283846 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325994 9.129237 8.760776 7.498926 6.507942 42 H 11.933847 12.945187 12.795227 11.608952 10.477303 43 H 11.013721 12.184150 12.307325 11.285682 10.016074 44 H 7.009793 8.170614 8.489922 7.733022 6.498104 45 H 5.365332 6.456612 6.741985 6.029515 4.847052 46 H 6.425028 7.410669 7.279906 6.124869 4.893505 47 H 6.780323 7.933984 8.075658 7.110549 5.798309 48 H 7.825462 8.926267 8.915580 7.805013 6.523224 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532156 5.461988 6.242846 7.012794 7.067941 33 H 3.045928 3.541873 3.909885 3.885656 3.429394 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743142 4.022332 4.969866 5.021927 4.066187 36 H 7.287317 8.326280 9.605116 10.008577 9.167329 37 H 8.326587 9.165900 10.529914 11.147979 10.475207 38 H 10.060306 10.675442 12.061559 12.863395 12.365160 39 H 8.191158 8.269037 9.570624 10.685210 10.631348 40 H 5.930256 6.197217 7.547944 8.539883 8.353097 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746987 3.991183 4.918371 4.970062 4.035704 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347301 3.693913 4.799855 5.516141 5.289575 47 H 4.007519 4.730845 5.656449 5.989890 5.435211 48 H 2.667809 3.178176 3.938530 4.280691 3.910535 31 32 33 34 35 31 C 0.000000 32 H 6.374527 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969847 4.927931 0.000000 35 H 2.796881 7.125156 4.719160 3.514308 0.000000 36 H 7.806043 8.863877 8.517237 5.284333 5.202042 37 H 9.093708 8.522242 9.255400 5.683256 6.805672 38 H 11.009815 9.281894 10.905729 7.064980 8.938917 39 H 9.467064 7.470110 9.522483 5.036790 8.088375 40 H 7.143095 6.523014 7.582707 2.782147 5.628257 41 H 3.371854 5.124202 4.131625 3.185920 4.516424 42 H 3.388285 7.770943 4.647670 6.937098 6.028656 43 H 2.134573 7.861028 3.941250 6.556686 4.534348 44 H 2.800196 5.165191 2.693350 3.631606 2.579422 45 H 4.099315 4.605139 3.798210 2.526674 3.094754 46 H 4.288239 7.320808 6.178279 2.622829 3.062951 47 H 4.441884 8.546472 6.759168 3.892467 2.514694 48 H 3.111379 7.776517 5.647442 3.724582 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304499 0.000000 38 H 4.709027 2.464097 0.000000 39 H 6.294605 4.960210 4.302440 0.000000 40 H 4.753925 4.298273 4.959765 2.479108 0.000000 41 H 8.256802 8.866033 10.171214 7.448398 5.535048 42 H 11.070791 12.231062 13.937416 11.670324 9.564935 43 H 9.656342 11.097729 13.092223 11.580623 9.260388 44 H 5.955196 7.009353 8.973239 8.261406 6.070404 45 H 4.829189 5.475285 7.278067 6.601190 4.538592 46 H 5.804314 6.860692 8.437850 6.352978 4.008938 47 H 5.388551 6.968609 8.867214 7.527302 5.132918 48 H 6.710734 8.105311 9.917953 8.070454 5.680407 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485554 5.967396 4.507340 0.000000 45 H 4.552384 7.169371 6.067001 1.778024 0.000000 46 H 3.522398 6.479092 6.126373 4.755356 4.377981 47 H 4.895800 6.910311 6.019850 4.914841 4.848757 48 H 3.518338 5.183183 4.621501 4.442044 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866582151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000032 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000052 -0.000002892 -0.000001223 2 9 -0.000000964 -0.000001324 -0.000000273 3 9 0.000001000 0.000002816 0.000000877 4 8 0.000000388 0.000000837 0.000000227 5 7 -0.000001843 0.000000787 0.000000748 6 7 -0.000002091 0.000001379 0.000001134 7 7 -0.000002971 0.000002157 0.000001544 8 7 0.000000578 -0.000000895 -0.000000468 9 7 0.000001317 0.000001250 0.000000189 10 6 -0.000002576 0.000002154 0.000001707 11 6 -0.000002519 0.000001186 0.000001195 12 6 -0.000001435 -0.000000290 0.000000290 13 6 -0.000000079 -0.000000024 0.000000005 14 6 0.000000510 -0.000001104 -0.000000588 15 6 0.000001840 -0.000000867 -0.000000858 16 6 0.000000430 -0.000001487 -0.000000752 17 6 0.000000243 -0.000002594 -0.000001131 18 6 0.000000458 -0.000001484 -0.000000696 19 6 0.000001069 0.000000850 -0.000000055 20 6 0.000000621 -0.000000879 -0.000000560 21 6 0.000000238 -0.000001411 -0.000000641 22 6 0.000000434 -0.000000868 -0.000000455 23 6 0.000000970 0.000000227 -0.000000181 24 6 0.000001384 0.000000736 -0.000000014 25 6 0.000001183 0.000000201 -0.000000209 26 6 -0.000000042 0.000000368 0.000000196 27 6 0.000000489 0.000001441 0.000000443 28 6 0.000000526 0.000001777 0.000000603 29 6 0.000000041 0.000001136 0.000000444 30 6 -0.000000457 0.000000070 0.000000150 31 6 -0.000000497 -0.000000276 0.000000030 32 1 -0.000002742 0.000002907 0.000001941 33 1 -0.000002524 0.000000757 0.000001052 34 1 0.000000491 0.000000554 0.000000084 35 1 0.000000112 -0.000001731 -0.000000738 36 1 0.000000033 -0.000003224 -0.000001323 37 1 -0.000000264 -0.000002208 -0.000000832 38 1 0.000000071 -0.000001232 -0.000000538 39 1 0.000001803 0.000001580 0.000000148 40 1 0.000001515 0.000000574 -0.000000185 41 1 0.000000839 0.000001979 0.000000573 42 1 0.000000095 0.000001443 0.000000560 43 1 -0.000000810 -0.000000487 0.000000022 44 1 -0.000001826 -0.000000885 0.000000125 45 1 -0.000001450 -0.000000555 0.000000163 46 1 0.000002218 -0.000000210 -0.000000691 47 1 0.000002236 -0.000001621 -0.000001271 48 1 0.000001905 -0.000000620 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003224 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000019 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -4.77D-11 DEPred=-4.27D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.08973170D-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= 1.83023885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 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-0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.222363D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962956 7.948331 6.665650 2 9 0 -2.010528 10.803482 2.889464 3 9 0 2.351596 9.527660 -0.056464 4 8 0 1.107012 8.410737 4.443508 5 7 0 1.133745 11.171703 5.057067 6 7 0 2.183342 10.902714 5.859218 7 7 0 2.699723 12.558043 4.411450 8 7 0 -0.483230 7.355950 6.490837 9 7 0 3.712829 4.223739 12.038456 10 6 0 3.095132 11.758175 5.437181 11 6 0 1.460146 12.154700 4.198914 12 6 0 -0.086821 10.393297 5.138229 13 6 0 -0.044892 9.172975 4.183262 14 6 0 -1.330322 8.308382 4.366552 15 6 0 -1.303917 7.079798 3.447392 16 6 0 -1.463448 7.861271 5.799183 17 6 0 -2.194610 7.256433 8.036317 18 6 0 -0.876038 7.013182 7.769887 19 6 0 2.938070 4.697180 11.319816 20 6 0 0.107405 6.424088 8.696802 21 6 0 -0.143032 6.371314 10.074296 22 6 0 0.779573 5.802847 10.938214 23 6 0 1.975695 5.284870 10.427235 24 6 0 2.242310 5.339607 9.054881 25 6 0 1.310053 5.907168 8.199049 26 6 0 0.061697 9.664239 2.744582 27 6 0 1.175945 9.352372 1.966556 28 6 0 1.266828 9.841267 0.672429 29 6 0 0.287976 10.639857 0.103565 30 6 0 -0.828557 10.956997 0.870743 31 6 0 -0.919289 10.467348 2.162871 32 1 0 4.075998 11.811350 5.887844 33 1 0 0.771370 12.538921 3.458889 34 1 0 0.972249 7.973965 5.304235 35 1 0 -2.195423 8.928841 4.119148 36 1 0 -2.751089 7.052163 8.938957 37 1 0 -1.057109 6.791726 10.479509 38 1 0 0.584331 5.765134 12.003830 39 1 0 3.171214 4.936846 8.667221 40 1 0 1.505649 5.947012 7.133783 41 1 0 1.965953 8.735306 2.374559 42 1 0 0.401520 11.001131 -0.911379 43 1 0 -1.627579 11.577894 0.483164 44 1 0 -0.935379 11.038195 4.904215 45 1 0 -0.170923 10.053448 6.171988 46 1 0 -0.416183 6.479054 3.655983 47 1 0 -2.191956 6.465890 3.611657 48 1 0 -1.283442 7.386406 2.399214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828933 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660083 4.226031 4.800652 0.000000 5 N 5.455330 3.836736 5.507653 2.828446 0.000000 6 N 5.988581 5.139828 6.075720 3.061482 1.348130 7 N 7.641780 5.251799 5.409868 4.442736 2.188846 8 N 2.555487 5.214212 7.457863 2.798750 4.385234 9 N 9.343753 12.639378 13.276732 9.055631 10.181633 10 C 7.261162 5.785332 5.975632 4.018128 2.082180 11 C 6.583476 3.947914 5.079790 3.768527 1.345083 12 C 4.072226 2.987615 5.803451 2.416283 1.449926 13 C 4.022077 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978254 5.882706 2.440696 3.840189 15 C 3.723432 3.830980 5.624217 2.928520 5.027618 16 C 1.734033 4.174011 7.184707 2.957538 4.272600 17 C 1.716917 6.253442 9.556127 5.014120 5.939967 18 C 2.539502 6.282672 8.831307 4.117092 5.356483 19 C 8.188611 11.525901 12.373247 8.026637 9.186787 20 C 3.984471 7.575613 9.554487 4.799635 6.069670 21 C 4.696575 8.646008 10.900366 6.117812 7.060203 22 C 6.071608 9.877925 11.714454 7.006391 7.971069 23 C 6.755281 10.156921 11.315941 6.806661 8.012639 24 C 6.293541 9.271080 10.028377 5.655572 7.157148 25 C 4.977576 7.949330 9.074485 4.518094 6.133390 26 C 5.240958 2.369173 3.620518 2.355908 2.961305 27 C 6.417423 3.620924 2.346378 2.650796 3.586504 28 C 7.575816 4.072120 1.344007 4.036458 4.583975 29 C 7.802168 3.615401 2.349706 4.947211 5.053253 30 C 6.869402 2.344325 3.607781 4.795260 4.628395 31 C 5.549508 1.353413 4.062899 3.679246 3.617656 32 H 8.066893 6.859437 6.597242 4.739742 3.123489 33 H 6.730678 3.327904 4.891065 4.257233 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211340 35 H 2.834639 2.249576 6.202395 3.358529 4.122316 36 H 2.452739 7.156619 10.634053 6.077806 6.865247 37 H 4.417636 8.637823 11.406635 6.613465 7.306635 38 H 6.770950 10.732657 12.756588 8.026885 8.819884 39 H 7.120630 9.728841 9.891918 5.845391 7.487185 40 H 4.918624 7.345954 8.076900 3.669663 5.634577 41 H 6.582320 4.511638 2.585811 2.263553 3.718125 42 H 8.834628 4.505935 2.589361 5.990215 6.015613 43 H 7.292468 2.556686 4.508712 5.761354 5.358218 44 H 4.094018 2.295704 6.139565 3.359636 2.079054 45 H 3.531383 3.836882 6.740413 2.705413 2.048342 46 H 4.207485 4.672276 5.544083 2.582967 5.136757 47 H 3.481228 4.401043 6.593437 3.918877 5.940890 48 H 4.619416 3.527805 4.881478 3.307970 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482085 6.443354 0.000000 9 N 9.226647 11.342760 7.628481 0.000000 10 C 1.319579 1.359508 5.770134 10.036239 0.000000 11 C 2.201611 1.320761 5.661945 11.376869 2.088952 12 C 2.435770 3.602660 3.348457 10.005694 3.475211 13 C 3.281136 4.363904 2.969617 10.015960 4.256210 14 C 4.615674 5.856868 2.477353 10.048671 5.712440 15 C 5.708991 6.853445 3.164229 10.350419 6.722954 16 C 4.749006 6.427866 1.301753 8.885606 6.008124 17 C 6.099310 8.074727 2.308079 7.753205 7.416370 18 C 5.304613 7.403421 1.381215 6.859983 6.612614 19 C 8.300386 10.467832 6.487942 1.157946 9.191720 20 C 5.693812 7.918949 2.466475 5.385839 6.928501 21 C 6.611542 8.855771 3.731811 4.830907 7.810685 22 C 7.333172 9.587403 4.877085 3.508290 8.431435 23 C 7.243623 9.466410 5.082412 2.596087 8.249694 24 C 6.415910 8.595143 4.250709 3.508462 7.417079 25 C 5.585063 7.778897 2.869290 4.832008 6.711833 26 C 3.966883 4.255788 4.433912 11.371275 4.564690 27 C 4.309435 4.309958 5.216099 11.583688 4.638579 28 C 5.373030 4.838836 6.564555 12.912246 5.451614 29 C 6.065397 5.296587 7.223299 13.976330 6.130108 30 C 5.827466 5.248687 6.683730 13.808648 6.073679 31 C 4.845497 4.745984 5.348106 12.568466 5.338812 32 H 2.099663 2.152073 6.403183 9.774137 1.080750 33 H 3.229925 2.150880 6.134323 12.304609 3.150092 34 H 3.217503 4.979458 1.976964 8.180752 4.341031 35 H 5.108581 6.100738 3.321219 10.943530 6.142664 36 H 6.975683 8.973538 3.350934 7.706433 8.281744 37 H 6.981965 9.175268 4.069052 5.637125 8.205595 38 H 8.167486 10.404938 5.836392 3.487778 9.238048 39 H 6.667260 8.741655 4.893227 3.488135 7.547812 40 H 5.161663 7.248630 2.520739 5.647754 6.258955 41 H 4.109472 4.393251 4.984462 10.807252 4.448869 42 H 7.001825 6.003184 8.298369 14.986528 6.937787 43 H 6.624269 5.926016 7.431452 14.701303 6.846809 44 H 3.264477 3.970734 4.034939 10.905963 4.128855 45 H 2.522230 4.196797 2.734171 9.136984 3.756748 46 H 5.583954 6.872678 2.968138 9.612545 6.585675 47 H 6.624211 7.853822 3.464337 10.531128 7.700267 48 H 6.029482 6.830851 4.169251 11.308411 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340070 1.550130 0.000000 14 C 4.754890 2.547283 1.559952 0.000000 15 C 5.827475 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956876 2.518744 1.506673 2.483359 17 C 7.216364 4.762520 4.810452 3.914174 4.677901 18 C 6.681677 4.355877 4.268417 3.669687 4.344132 19 C 10.416628 8.933518 8.936510 8.922322 9.254533 20 C 7.409509 5.334397 5.286929 4.936465 5.475225 21 C 8.398681 6.367438 6.524049 6.143308 6.765017 22 C 9.285870 7.447328 7.593871 7.342759 7.879337 23 C 9.287214 7.636988 7.628062 7.536793 7.918069 24 C 8.404623 6.804763 6.607471 6.599830 6.859149 25 C 7.419924 5.607605 5.350507 5.236931 5.548527 26 C 3.205174 2.506618 1.523976 2.531176 3.006357 27 C 3.594056 3.568980 2.537009 3.623710 3.675213 28 C 4.222018 4.698987 3.806990 4.768802 4.683467 29 C 4.521129 5.054612 4.348157 5.121301 5.137054 30 C 4.213000 4.367993 3.843130 4.414477 4.679505 31 C 3.557293 3.090508 2.553811 3.112281 3.643272 32 H 3.132580 4.461150 5.181539 6.619170 7.568810 33 H 1.081515 2.856637 3.538444 4.810241 5.840289 34 H 4.351819 2.646197 1.931005 2.508569 3.070559 35 H 4.876035 2.762129 2.165293 1.092967 2.159861 36 H 8.138698 5.719006 5.868388 4.950106 5.679115 37 H 8.633883 6.514756 6.807177 6.304215 7.042341 38 H 10.124739 8.307034 8.553981 8.274178 8.860387 39 H 8.659731 7.269212 6.956581 7.080031 7.201782 40 H 6.866653 5.127148 4.638598 4.612632 4.771409 41 H 3.908499 3.821085 2.739792 3.875013 3.818865 42 H 5.344764 6.099647 5.431096 6.173065 6.106084 43 H 4.865547 5.044485 4.688204 5.085152 5.396691 44 H 2.735429 1.091195 2.189015 2.810150 4.234037 45 H 3.311899 1.091434 2.178565 2.765694 4.189236 46 H 6.002361 4.198432 2.770035 2.164948 1.092005 47 H 6.785667 4.710259 3.502132 2.169575 1.092006 48 H 5.788163 4.239753 2.812235 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024197 2.501918 3.721187 1.401068 22 C 5.973097 4.402236 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539946 4.939428 3.765123 2.454939 2.421185 25 C 4.155741 3.758944 2.487256 3.722055 1.400473 26 C 3.861004 6.236257 5.758571 10.318907 6.777138 27 C 4.886595 7.252282 6.584914 10.595253 7.417064 28 C 6.136644 8.537550 7.934976 11.942426 8.798405 29 C 6.574807 8.974371 8.560385 12.966985 9.573350 30 C 5.854582 8.179592 7.946957 12.749742 9.092331 31 C 4.506718 6.814233 6.585724 11.490157 7.752052 32 H 6.804149 8.042619 7.147528 9.022895 7.256898 33 H 5.687864 7.593059 7.199475 11.312899 8.078847 34 H 2.488030 4.243597 3.227802 7.126640 3.828784 35 H 2.120851 4.259243 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818142 2.734785 2.724680 4.588539 2.160855 38 H 6.861839 5.068298 4.649363 2.673665 3.405600 39 H 6.185305 5.879676 4.636446 2.673585 3.405832 40 H 3.776385 4.027539 2.685848 4.597476 2.150748 41 H 4.924711 7.180031 6.336575 9.862510 6.983315 42 H 7.639926 10.041111 9.638479 13.991999 10.646735 43 H 6.488473 8.720473 8.631207 13.624331 9.850672 44 H 3.342555 5.069264 4.941288 9.816925 6.063093 45 H 2.572011 3.923559 3.506234 8.053296 4.429944 46 H 2.756917 4.791080 4.173843 8.553387 5.068237 47 H 2.695011 4.494728 4.395685 9.426623 5.580995 48 H 3.437687 5.711746 5.399019 10.228893 6.520746 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038033 9.086325 9.047951 7.954709 6.739822 27 C 8.738527 9.656443 9.421638 8.214850 7.122597 28 C 10.120443 11.042309 10.789786 9.564623 8.492881 29 C 10.854570 11.875519 11.751699 10.584806 9.432913 30 C 10.305524 11.423892 11.461387 10.390640 9.153060 31 C 8.942634 10.082179 10.175397 9.153646 7.886739 32 H 8.057331 8.513211 8.222669 7.434783 6.917478 33 H 9.090605 10.065538 10.130622 9.236282 8.169422 34 H 5.154204 6.040910 5.872245 4.756074 3.572914 35 H 6.798311 8.069826 8.394564 7.545696 6.169640 36 H 2.924810 4.245397 5.261253 5.280181 4.283847 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325996 9.129239 8.760776 7.498923 6.507938 42 H 11.933851 12.945190 12.795227 11.608949 10.477299 43 H 11.013726 12.184154 12.307326 11.285681 10.016072 44 H 7.009802 8.170623 8.489926 7.733023 6.498103 45 H 5.365341 6.456621 6.741990 6.029515 4.847051 46 H 6.425026 7.410667 7.279904 6.124869 4.893506 47 H 6.780320 7.933981 8.075656 7.110550 5.798311 48 H 7.825460 8.926266 8.915579 7.805012 6.523224 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532160 5.461994 6.242853 7.012801 7.067947 33 H 3.045927 3.541869 3.909882 3.885655 3.429395 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743143 4.022332 4.969867 5.021927 4.066187 36 H 7.287317 8.326280 9.605116 10.008577 9.167330 37 H 8.326593 9.165905 10.529919 11.147985 10.475214 38 H 10.060311 10.675447 12.061564 12.863400 12.365166 39 H 8.191154 8.269032 9.570618 10.685205 10.631343 40 H 5.930250 6.197210 7.547937 8.539876 8.353091 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991182 4.918371 4.970062 4.035704 45 H 3.457269 4.471155 5.688348 6.113937 5.417757 46 H 3.347301 3.693912 4.799854 5.516139 5.289573 47 H 4.007518 4.730845 5.656449 5.989889 5.435210 48 H 2.667808 3.178176 3.938529 4.280690 3.910532 31 32 33 34 35 31 C 0.000000 32 H 6.374531 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969847 4.927928 0.000000 35 H 2.796881 7.125157 4.719161 3.514308 0.000000 36 H 7.806044 8.863875 8.517240 5.284332 5.202042 37 H 9.093715 8.522253 9.255414 5.683260 6.805675 38 H 11.009821 9.281905 10.905741 7.064983 8.938919 39 H 9.467060 7.470099 9.522475 5.036786 8.088373 40 H 7.143089 6.522999 7.582696 2.782139 5.628255 41 H 3.371854 5.124208 4.131621 3.185920 4.516425 42 H 3.388285 7.770951 4.647669 6.937098 6.028657 43 H 2.134573 7.861034 3.941252 6.556686 4.534348 44 H 2.800195 5.165191 2.693351 3.631607 2.579422 45 H 4.099315 4.605138 3.798210 2.526675 3.094752 46 H 4.288238 7.320811 6.178277 2.622830 3.062951 47 H 4.441883 8.546474 6.759167 3.892467 2.514693 48 H 3.111377 7.776521 5.647440 3.724583 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304495 0.000000 38 H 4.709025 2.464097 0.000000 39 H 6.294607 4.960210 4.302439 0.000000 40 H 4.753928 4.298273 4.959765 2.479108 0.000000 41 H 8.256802 8.866037 10.171217 7.448392 5.535041 42 H 11.070791 12.231068 13.937421 11.670319 9.564928 43 H 9.656342 11.097736 13.092229 11.580618 9.260382 44 H 5.955199 7.009366 8.973251 8.261404 6.070398 45 H 4.829191 5.475298 7.278078 6.601188 4.538585 46 H 5.804313 6.860689 8.437847 6.352978 4.008940 47 H 5.388550 6.968604 8.867209 7.527304 5.132922 48 H 6.710733 8.105309 9.917951 8.070454 5.680408 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967396 4.507340 0.000000 45 H 4.552384 7.169372 6.067001 1.778024 0.000000 46 H 3.522398 6.479090 6.126371 4.755357 4.377982 47 H 4.895800 6.910310 6.019848 4.914841 4.848756 48 H 3.518339 5.183181 4.621498 4.442043 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865297129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000008 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2037 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2791 2672. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000051 -0.000002889 -0.000001215 2 9 -0.000000984 -0.000001313 -0.000000266 3 9 0.000000986 0.000002824 0.000000884 4 8 0.000000425 0.000000851 0.000000230 5 7 -0.000002037 0.000000791 0.000000815 6 7 -0.000002027 0.000001364 0.000001088 7 7 -0.000002924 0.000002158 0.000001604 8 7 0.000000589 -0.000000892 -0.000000487 9 7 0.000001276 0.000001290 0.000000149 10 6 -0.000002523 0.000002179 0.000001633 11 6 -0.000002521 0.000001118 0.000001223 12 6 -0.000001359 -0.000000266 0.000000255 13 6 -0.000000112 -0.000000025 0.000000042 14 6 0.000000561 -0.000001053 -0.000000580 15 6 0.000001797 -0.000000887 -0.000000846 16 6 0.000000402 -0.000001533 -0.000000754 17 6 0.000000202 -0.000002609 -0.000001085 18 6 0.000000490 -0.000001481 -0.000000718 19 6 0.000001309 0.000000693 0.000000166 20 6 0.000000602 -0.000000887 -0.000000518 21 6 0.000000218 -0.000001353 -0.000000710 22 6 0.000000274 -0.000000753 -0.000000403 23 6 0.000000922 0.000000262 -0.000000202 24 6 0.000001364 0.000000736 -0.000000242 25 6 0.000001135 0.000000176 -0.000000248 26 6 -0.000000014 0.000000368 0.000000160 27 6 0.000000480 0.000001424 0.000000459 28 6 0.000000510 0.000001793 0.000000568 29 6 0.000000059 0.000001138 0.000000456 30 6 -0.000000436 0.000000067 0.000000149 31 6 -0.000000491 -0.000000273 -0.000000001 32 1 -0.000002758 0.000002900 0.000001932 33 1 -0.000002538 0.000000790 0.000001036 34 1 0.000000489 0.000000540 0.000000077 35 1 0.000000111 -0.000001729 -0.000000740 36 1 0.000000041 -0.000003222 -0.000001327 37 1 -0.000000231 -0.000002195 -0.000000824 38 1 0.000000090 -0.000001216 -0.000000490 39 1 0.000001842 0.000001539 0.000000152 40 1 0.000001513 0.000000550 -0.000000167 41 1 0.000000836 0.000001978 0.000000582 42 1 0.000000103 0.000001445 0.000000567 43 1 -0.000000819 -0.000000482 0.000000030 44 1 -0.000001832 -0.000000903 0.000000134 45 1 -0.000001463 -0.000000564 0.000000177 46 1 0.000002227 -0.000000202 -0.000000690 47 1 0.000002252 -0.000001618 -0.000001274 48 1 0.000001911 -0.000000627 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003222 RMS 0.000001225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000038 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.41596736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10938 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 -0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11269 D5 1.23919 -0.00000 0.00000 0.00000 0.00000 1.23919 D6 -0.88044 0.00000 0.00000 0.00000 0.00000 -0.88044 D7 -2.97872 -0.00000 0.00000 0.00000 0.00000 -2.97872 D8 0.00615 -0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00000 -0.00000 3.08486 D10 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D12 -3.07936 0.00000 0.00000 0.00000 0.00000 -3.07935 D13 0.07107 0.00000 0.00000 0.00000 0.00000 0.07108 D14 -1.57112 0.00000 0.00000 0.00001 0.00001 -1.57111 D15 2.57389 0.00000 0.00000 0.00001 0.00001 2.57390 D16 0.52132 0.00000 0.00000 0.00001 0.00001 0.52133 D17 1.49400 0.00000 0.00000 0.00001 0.00001 1.49401 D18 -0.64417 0.00000 0.00000 0.00001 0.00001 -0.64417 D19 -2.69674 0.00000 0.00000 0.00001 0.00001 -2.69673 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 0.00000 0.00000 0.00498 D25 3.13729 0.00000 0.00000 -0.00000 -0.00000 3.13729 D26 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12763 -0.00000 0.00000 -0.00000 -0.00000 -3.12764 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D30 0.94912 0.00000 0.00000 0.00001 0.00001 0.94913 D31 3.07602 0.00000 0.00000 0.00001 0.00001 3.07603 D32 -1.09153 0.00000 0.00000 0.00001 0.00001 -1.09152 D33 3.06957 0.00000 0.00000 0.00001 0.00001 3.06957 D34 -1.08672 0.00000 0.00000 0.00001 0.00001 -1.08671 D35 1.02892 0.00000 0.00000 0.00001 0.00001 1.02892 D36 -1.10848 0.00000 0.00000 0.00001 0.00001 -1.10848 D37 1.01842 -0.00000 0.00000 0.00001 0.00001 1.01842 D38 3.13405 0.00000 0.00000 0.00001 0.00001 3.13406 D39 -1.01037 -0.00000 0.00000 0.00000 0.00000 -1.01037 D40 1.11269 0.00000 0.00000 0.00000 0.00000 1.11269 D41 -3.10571 -0.00000 0.00000 0.00000 0.00000 -3.10570 D42 -3.12584 0.00000 0.00000 0.00000 0.00000 -3.12584 D43 -1.00279 0.00000 0.00000 0.00000 0.00000 -1.00279 D44 1.06200 0.00000 0.00000 0.00000 0.00000 1.06200 D45 1.05290 0.00000 0.00000 0.00000 0.00000 1.05290 D46 -3.10723 0.00000 0.00000 0.00000 0.00000 -3.10723 D47 -1.04244 0.00000 0.00000 0.00000 0.00000 -1.04243 D48 -0.02055 0.00000 0.00000 0.00000 0.00000 -0.02055 D49 -3.13069 0.00000 0.00000 0.00000 0.00000 -3.13069 D50 2.04839 0.00000 0.00000 0.00000 0.00000 2.04839 D51 -1.06174 0.00000 0.00000 0.00000 0.00000 -1.06174 D52 -2.12277 -0.00000 0.00000 0.00000 0.00000 -2.12277 D53 1.05028 -0.00000 0.00000 0.00000 0.00000 1.05028 D54 1.01289 -0.00000 0.00000 -0.00000 -0.00000 1.01289 D55 3.10671 -0.00000 0.00000 -0.00000 -0.00000 3.10671 D56 -1.08309 -0.00000 0.00000 0.00000 0.00000 -1.08309 D57 -1.11980 0.00000 0.00000 -0.00000 -0.00000 -1.11980 D58 0.97402 0.00000 0.00000 -0.00000 -0.00000 0.97402 D59 3.06741 0.00000 0.00000 0.00000 0.00000 3.06741 D60 3.09466 -0.00000 0.00000 -0.00000 -0.00000 3.09466 D61 -1.09471 -0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99869 0.00000 0.00000 0.00000 0.00000 0.99869 D63 2.35088 -0.00000 0.00000 -0.00000 -0.00000 2.35087 D64 -0.81312 -0.00000 0.00000 -0.00000 -0.00000 -0.81312 D65 -1.79313 -0.00000 0.00000 -0.00000 -0.00000 -1.79313 D66 1.32606 0.00000 0.00000 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0.00000 0.00000 3.14156 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11660 D88 0.01580 0.00000 0.00000 0.00000 0.00000 0.01580 D89 3.13864 0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 0.00000 0.00000 0.00000 0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D100 0.00420 0.00000 0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.108502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962956 7.948324 6.665645 2 9 0 -2.010525 10.803482 2.889469 3 9 0 2.351600 9.527674 -0.056461 4 8 0 1.107015 8.410733 4.443507 5 7 0 1.133741 11.171702 5.057070 6 7 0 2.183348 10.902708 5.859205 7 7 0 2.699707 12.558053 4.411449 8 7 0 -0.483230 7.355942 6.490833 9 7 0 3.712828 4.223749 12.038462 10 6 0 3.095130 11.758176 5.437167 11 6 0 1.460128 12.154709 4.198923 12 6 0 -0.086821 10.393289 5.138234 13 6 0 -0.044890 9.172971 4.183263 14 6 0 -1.330319 8.308376 4.366548 15 6 0 -1.303910 7.079792 3.447387 16 6 0 -1.463448 7.861262 5.799178 17 6 0 -2.194611 7.256427 8.036312 18 6 0 -0.876039 7.013176 7.769883 19 6 0 2.938068 4.697187 11.319821 20 6 0 0.107403 6.424084 8.696800 21 6 0 -0.143020 6.371344 10.074297 22 6 0 0.779585 5.802880 10.938218 23 6 0 1.975692 5.284873 10.427237 24 6 0 2.242294 5.339576 9.054879 25 6 0 1.310037 5.907134 8.199045 26 6 0 0.061699 9.664240 2.744584 27 6 0 1.175949 9.352376 1.966557 28 6 0 1.266832 9.841277 0.672433 29 6 0 0.287980 10.639869 0.103572 30 6 0 -0.828553 10.957005 0.870750 31 6 0 -0.919286 10.467351 2.162876 32 1 0 4.076001 11.811350 5.887819 33 1 0 0.771342 12.538936 3.458910 34 1 0 0.972251 7.973957 5.304232 35 1 0 -2.195420 8.928833 4.119143 36 1 0 -2.751090 7.052156 8.938952 37 1 0 -1.057086 6.791781 10.479511 38 1 0 0.584354 5.765194 12.003837 39 1 0 3.171188 4.936792 8.667219 40 1 0 1.505623 5.946953 7.133776 41 1 0 1.965956 8.735309 2.374559 42 1 0 0.401525 11.001148 -0.911371 43 1 0 -1.627575 11.577904 0.483173 44 1 0 -0.935383 11.038184 4.904226 45 1 0 -0.170918 10.053435 6.171992 46 1 0 -0.416175 6.479050 3.655979 47 1 0 -2.191948 6.465883 3.611648 48 1 0 -1.283433 7.386401 2.399209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828929 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660084 4.226031 4.800652 0.000000 5 N 5.455328 3.836729 5.507650 2.828449 0.000000 6 N 5.988587 5.139820 6.075701 3.061476 1.348130 7 N 7.641777 5.251783 5.409861 4.442743 2.188846 8 N 2.555488 5.214210 7.457865 2.798752 4.385237 9 N 9.343753 12.639372 13.276736 9.055630 10.181629 10 C 7.261167 5.785320 5.975611 4.018127 2.082180 11 C 6.583469 3.947900 5.079796 3.768537 1.345083 12 C 4.072222 2.987614 5.803451 2.416282 1.449926 13 C 4.022075 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978255 5.882706 2.440696 3.840189 15 C 3.723435 3.830985 5.624218 2.928518 5.027619 16 C 1.734032 4.174010 7.184708 2.957540 4.272602 17 C 1.716917 6.253437 9.556127 5.014121 5.939965 18 C 2.539502 6.282668 8.831309 4.117092 5.356483 19 C 8.188610 11.525895 12.373251 8.026636 9.186784 20 C 3.984471 7.575609 9.554489 4.799636 6.069669 21 C 4.696575 8.645992 10.900358 6.117802 7.060179 22 C 6.071608 9.877909 11.714448 7.006382 7.971046 23 C 6.755280 10.156915 11.315944 6.806661 8.012636 24 C 6.293539 9.271085 10.028391 5.655583 7.157169 25 C 4.977575 7.949337 9.074500 4.518108 6.133414 26 C 5.240957 2.369173 3.620518 2.355908 2.961302 27 C 6.417423 3.620924 2.346378 2.650796 3.586502 28 C 7.575815 4.072120 1.344007 4.036458 4.583971 29 C 7.802167 3.615401 2.349706 4.947212 5.053247 30 C 6.869399 2.344324 3.607781 4.795260 4.628387 31 C 5.549505 1.353413 4.062898 3.679246 3.617650 32 H 8.066902 6.859424 6.597211 4.739738 3.123490 33 H 6.730665 3.327890 4.891089 4.257249 2.134192 34 H 4.164128 4.768044 5.749231 0.974567 3.211346 35 H 2.834640 2.249576 6.202392 3.358529 4.122315 36 H 2.452740 7.156614 10.634053 6.077807 6.865244 37 H 4.417636 8.637796 11.406619 6.613447 7.306592 38 H 6.770950 10.732635 12.756575 8.026871 8.819849 39 H 7.120629 9.728854 9.891941 5.845410 7.487221 40 H 4.918621 7.345973 8.076927 3.669693 5.634626 41 H 6.582320 4.511638 2.585812 2.263553 3.718125 42 H 8.834627 4.505935 2.589361 5.990215 6.015606 43 H 7.292465 2.556685 4.508712 5.761354 5.358208 44 H 4.094005 2.295704 6.139570 3.359636 2.079053 45 H 3.531382 3.836885 6.740412 2.705411 2.048343 46 H 4.207487 4.672280 5.544087 2.582965 5.136757 47 H 3.481232 4.401048 6.593437 3.918876 5.940890 48 H 4.619419 3.527813 4.881478 3.307968 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482092 6.443360 0.000000 9 N 9.226647 11.342767 7.628481 0.000000 10 C 1.319579 1.359508 5.770143 10.036246 0.000000 11 C 2.201611 1.320761 5.661949 11.376869 2.088952 12 C 2.435770 3.602660 3.348454 10.005683 3.475211 13 C 3.281130 4.363904 2.969616 10.015957 4.256206 14 C 4.615674 5.856867 2.477353 10.048670 5.712439 15 C 5.708987 6.853445 3.164228 10.350421 6.722950 16 C 4.749012 6.427869 1.301754 8.885606 6.008130 17 C 6.099318 8.074727 2.308080 7.753204 7.416378 18 C 5.304621 7.403425 1.381215 6.859983 6.612623 19 C 8.300387 10.467839 6.487942 1.157946 9.191728 20 C 5.693819 7.918956 2.466475 5.385839 6.928511 21 C 6.611524 8.855751 3.731808 4.830908 7.810669 22 C 7.333156 9.587385 4.877083 3.508291 8.431421 23 C 7.243626 9.466418 5.082411 2.596087 8.249703 24 C 6.415937 8.595178 4.250711 3.508462 7.417115 25 C 5.585095 7.778933 2.869293 4.832008 6.711872 26 C 3.966871 4.255782 4.433912 11.371273 4.564677 27 C 4.309419 4.309954 5.216100 11.583688 4.638563 28 C 5.373011 4.838827 6.564556 12.912247 5.451594 29 C 6.065379 5.296570 7.223299 13.976329 6.130085 30 C 5.827451 5.248668 6.683730 13.808645 6.073659 31 C 4.845485 4.745969 5.348105 12.568462 5.338797 32 H 2.099663 2.152073 6.403193 9.774150 1.080750 33 H 3.229925 2.150880 6.134325 12.304608 3.150092 34 H 3.217505 4.979468 1.976966 8.180751 4.341037 35 H 5.108582 6.100733 3.321219 10.943529 6.142662 36 H 6.975692 8.973538 3.350934 7.706431 8.281752 37 H 6.981931 9.175225 4.069046 5.637126 8.205559 38 H 8.167456 10.404904 5.836388 3.487779 9.238019 39 H 6.667303 8.741711 4.893231 3.488135 7.547868 40 H 5.161720 7.248693 2.520746 5.647754 6.259020 41 H 4.109457 4.393254 4.984464 10.807255 4.448857 42 H 7.001806 6.003166 8.298370 14.986528 6.937762 43 H 6.624255 5.925995 7.431451 14.701299 6.846788 44 H 3.264479 3.970732 4.034932 10.905948 4.128857 45 H 2.522235 4.196798 2.734167 9.136968 3.756751 46 H 5.583948 6.872680 2.968136 9.612547 6.585672 47 H 6.624209 7.853821 3.464336 10.531131 7.700265 48 H 6.029474 6.830849 4.169250 11.308413 6.892998 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340072 1.550130 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827477 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956875 2.518744 1.506673 2.483359 17 C 7.216359 4.762514 4.810450 3.914175 4.677904 18 C 6.681676 4.355870 4.268415 3.669687 4.344132 19 C 10.416628 8.933508 8.936506 8.922322 9.254535 20 C 7.409510 5.334389 5.286926 4.936465 5.475226 21 C 8.398656 6.367411 6.524035 6.143303 6.765021 22 C 9.285848 7.447304 7.593859 7.342755 7.879341 23 C 9.287215 7.636978 7.628058 7.536792 7.918071 24 C 8.404650 6.804771 6.607478 6.599832 6.859146 25 C 7.419953 5.607617 5.350517 5.236934 5.548523 26 C 3.205174 2.506618 1.523976 2.531176 3.006358 27 C 3.594062 3.568980 2.537009 3.623710 3.675213 28 C 4.222021 4.698987 3.806990 4.768802 4.683469 29 C 4.521125 5.054612 4.348157 5.121301 5.137058 30 C 4.212990 4.367993 3.843130 4.414478 4.679509 31 C 3.557285 3.090508 2.553811 3.112281 3.643275 32 H 3.132580 4.461150 5.181534 6.619169 7.568804 33 H 1.081515 2.856637 3.538452 4.810242 5.840296 34 H 4.351829 2.646197 1.931005 2.508569 3.070556 35 H 4.876030 2.762131 2.165293 1.092967 2.159861 36 H 8.138690 5.719000 5.868386 4.950107 5.679118 37 H 8.633837 6.514715 6.807154 6.304207 7.042347 38 H 10.124701 8.307000 8.553962 8.274173 8.860393 39 H 8.659776 7.269231 6.956596 7.080036 7.201778 40 H 6.866707 5.127180 4.638622 4.612639 4.771401 41 H 3.908511 3.821085 2.739791 3.875013 3.818864 42 H 5.344758 6.099647 5.431097 6.173065 6.106088 43 H 4.865533 5.044485 4.688204 5.085152 5.396696 44 H 2.735426 1.091195 2.189014 2.810147 4.234035 45 H 3.311898 1.091435 2.178565 2.765696 4.189236 46 H 6.002366 4.198431 2.770034 2.164948 1.092005 47 H 6.785668 4.710259 3.502132 2.169575 1.092006 48 H 5.788165 4.239754 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702042 0.000000 20 C 3.595729 2.535411 1.474233 4.227893 0.000000 21 C 4.715934 3.024199 2.501917 3.721188 1.401068 22 C 5.973095 4.402238 3.774156 2.455042 2.421090 23 C 6.315410 5.195669 4.263911 1.438140 2.789753 24 C 5.539947 4.939425 3.765123 2.454940 2.421185 25 C 4.155743 3.758941 2.487255 3.722056 1.400473 26 C 3.861004 6.236256 5.758570 10.318906 6.777136 27 C 4.886596 7.252282 6.584915 10.595254 7.417065 28 C 6.136644 8.537550 7.934977 11.942428 8.798406 29 C 6.574807 8.974369 8.560384 12.966985 9.573350 30 C 5.854581 8.179589 7.946954 12.749740 9.092329 31 C 4.506718 6.814230 6.585721 11.490153 7.752049 32 H 6.804157 8.042631 7.147541 9.022908 7.256913 33 H 5.687862 7.593048 7.199470 11.312898 8.078844 34 H 2.488032 4.243598 3.227803 7.126639 3.828784 35 H 2.120851 4.259244 4.328789 9.803535 5.703658 36 H 3.488675 1.079887 2.209991 6.601586 2.936681 37 H 4.818136 2.734791 2.724679 4.588540 2.160855 38 H 6.861836 5.068301 4.649363 2.673666 3.405600 39 H 6.185308 5.879673 4.636446 2.673585 3.405832 40 H 3.776389 4.027533 2.685848 4.597476 2.150748 41 H 4.924712 7.180032 6.336576 9.862512 6.983317 42 H 7.639926 10.041110 9.638478 13.991999 10.646735 43 H 6.488472 8.720470 8.631204 13.624328 9.850669 44 H 3.342547 5.069250 4.941275 9.816911 6.063080 45 H 2.572012 3.923554 3.506227 8.053281 4.429933 46 H 2.756917 4.791082 4.173844 8.553389 5.068237 47 H 2.695010 4.494732 4.395687 9.426626 5.580997 48 H 3.437687 5.711749 5.399019 10.228894 6.520747 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038020 9.086314 9.047950 7.954718 6.739833 27 C 8.738517 9.656434 9.421639 8.214862 7.122611 28 C 10.120434 11.042301 10.789788 9.564635 8.492894 29 C 10.854558 11.875508 11.751699 10.584817 9.432925 30 C 10.305510 11.423880 11.461385 10.390649 9.153070 31 C 8.942620 10.082166 10.175394 9.153653 7.886749 32 H 8.057320 8.513202 8.222684 7.434825 6.917521 33 H 9.090577 10.065513 10.130621 9.236306 8.169448 34 H 5.154195 6.040902 5.872245 4.756083 3.572927 35 H 6.798306 8.069822 8.394563 7.545698 6.169644 36 H 2.924815 4.245399 5.261250 5.280175 4.283841 37 H 1.084657 2.135813 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155931 1.084140 2.150496 40 H 3.397764 3.875780 3.392079 2.145280 1.083807 41 H 8.325988 9.129232 8.760778 7.498936 6.507953 42 H 11.933839 12.945180 12.795227 11.608961 10.477312 43 H 11.013711 12.184140 12.307323 11.285688 10.016081 44 H 7.009770 8.170593 8.489912 7.733026 6.498109 45 H 5.365310 6.456592 6.741976 6.029519 4.847060 46 H 6.425031 7.410672 7.279906 6.124866 4.893501 47 H 6.780330 7.933990 8.075659 7.110544 5.798303 48 H 7.825463 8.926268 8.915580 7.805011 6.523222 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532145 5.461973 6.242826 7.012773 7.067923 33 H 3.045937 3.541890 3.909902 3.885664 3.429394 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743141 4.022330 4.969864 5.021925 4.066185 36 H 7.287315 8.326280 9.605115 10.008575 9.167327 37 H 8.326572 9.165886 10.529900 11.147964 10.475190 38 H 10.060293 10.675432 12.061549 12.863383 12.365146 39 H 8.191171 8.269052 9.570640 10.685225 10.631361 40 H 5.930274 6.197237 7.547963 8.539900 8.353113 41 H 2.150819 1.082289 2.146898 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746989 3.991186 4.918375 4.970065 4.035707 45 H 3.457270 4.471154 5.688347 6.113937 5.417757 46 H 3.347303 3.693915 4.799857 5.516144 5.289578 47 H 4.007520 4.730845 5.656450 5.989892 5.435214 48 H 2.667810 3.178176 3.938530 4.280694 3.910539 31 32 33 34 35 31 C 0.000000 32 H 6.374514 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969851 4.927941 0.000000 35 H 2.796879 7.125155 4.719155 3.514308 0.000000 36 H 7.806041 8.863888 8.517226 5.284334 5.202043 37 H 9.093691 8.522223 9.255364 5.683244 6.805665 38 H 11.009802 9.281880 10.905701 7.064971 8.938913 39 H 9.467076 7.470161 9.522517 5.036803 8.088379 40 H 7.143110 6.523068 7.582747 2.782169 5.628263 41 H 3.371854 5.124189 4.131645 3.185920 4.516422 42 H 3.388285 7.770919 4.647678 6.937098 6.028655 43 H 2.134573 7.861010 3.941243 6.556686 4.534346 44 H 2.800198 5.165192 2.693345 3.631605 2.579420 45 H 4.099317 4.605143 3.798208 2.526672 3.094758 46 H 4.288242 7.320804 6.178288 2.622825 3.062951 47 H 4.441886 8.546470 6.759170 3.892465 2.514694 48 H 3.111383 7.776510 5.647449 3.724579 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304510 0.000000 38 H 4.709031 2.464097 0.000000 39 H 6.294599 4.960211 4.302440 0.000000 40 H 4.753918 4.298273 4.959765 2.479108 0.000000 41 H 8.256802 8.866021 10.171205 7.448415 5.535069 42 H 11.070790 12.231047 13.937404 11.670340 9.564952 43 H 9.656339 11.097711 13.092209 11.580635 9.260403 44 H 5.955185 7.009319 8.973210 8.261418 6.070423 45 H 4.829185 5.475253 7.278040 6.601202 4.538614 46 H 5.804316 6.860696 8.437854 6.352972 4.008929 47 H 5.388555 6.968620 8.867223 7.527293 5.132904 48 H 6.710736 8.105313 9.917955 8.070451 5.680403 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485556 5.967400 4.507342 0.000000 45 H 4.552382 7.169371 6.067002 1.778024 0.000000 46 H 3.522398 6.479096 6.126377 4.755354 4.377979 47 H 4.895799 6.910313 6.019853 4.914839 4.848758 48 H 3.518336 5.183186 4.621506 4.442045 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867847862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000026 0.000003 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2218. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2218. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3111 1506. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000049 -0.000002917 -0.000001152 2 9 -0.000000976 -0.000001334 -0.000000271 3 9 0.000001043 0.000002802 0.000000853 4 8 0.000000368 0.000000786 0.000000208 5 7 -0.000001761 0.000000510 0.000000988 6 7 -0.000002130 0.000001503 0.000001080 7 7 -0.000002661 0.000002138 0.000001705 8 7 0.000000584 -0.000000837 -0.000000634 9 7 0.000001311 0.000001228 0.000000187 10 6 -0.000002741 0.000002185 0.000001602 11 6 -0.000002448 0.000001280 0.000001087 12 6 -0.000001570 -0.000000205 0.000000365 13 6 0.000000000 0.000000026 -0.000000141 14 6 0.000000330 -0.000001263 -0.000000640 15 6 0.000001906 -0.000000811 -0.000000864 16 6 0.000000618 -0.000001481 -0.000000721 17 6 0.000000072 -0.000002530 -0.000001087 18 6 0.000000394 -0.000001452 -0.000000756 19 6 0.000000949 0.000000950 -0.000000167 20 6 0.000000709 -0.000000917 -0.000000584 21 6 0.000000186 -0.000001411 -0.000000462 22 6 0.000000585 -0.000000985 -0.000000466 23 6 0.000001001 0.000000206 -0.000000191 24 6 0.000001473 0.000000693 0.000000266 25 6 0.000001191 0.000000237 -0.000000297 26 6 -0.000000087 0.000000389 0.000000185 27 6 0.000000421 0.000001506 0.000000435 28 6 0.000000515 0.000001768 0.000000686 29 6 0.000000034 0.000001108 0.000000440 30 6 -0.000000479 0.000000095 0.000000127 31 6 -0.000000396 -0.000000352 0.000000131 32 1 -0.000002820 0.000002916 0.000001918 33 1 -0.000002650 0.000000769 0.000000929 34 1 0.000000517 0.000000555 0.000000125 35 1 0.000000127 -0.000001737 -0.000000731 36 1 0.000000036 -0.000003219 -0.000001347 37 1 -0.000000281 -0.000002243 -0.000000857 38 1 0.000000047 -0.000001253 -0.000000572 39 1 0.000001782 0.000001616 0.000000130 40 1 0.000001511 0.000000607 -0.000000197 41 1 0.000000858 0.000001968 0.000000561 42 1 0.000000084 0.000001446 0.000000545 43 1 -0.000000809 -0.000000484 0.000000002 44 1 -0.000001790 -0.000000880 0.000000133 45 1 -0.000001426 -0.000000544 0.000000145 46 1 0.000002199 -0.000000223 -0.000000691 47 1 0.000002232 -0.000001607 -0.000001270 48 1 0.000001894 -0.000000605 -0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003219 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000066 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 1.50D-11 DEPred=-1.11D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-9.23591842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10938 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 -0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 -0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 -0.00000 0.00000 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-0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.082510D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962954 7.948341 6.665656 2 9 0 -2.010532 10.803479 2.889459 3 9 0 2.351595 9.527657 -0.056465 4 8 0 1.107010 8.410741 4.443509 5 7 0 1.133747 11.171704 5.057066 6 7 0 2.183335 10.902720 5.859228 7 7 0 2.699735 12.558032 4.411449 8 7 0 -0.483229 7.355955 6.490840 9 7 0 3.712829 4.223728 12.038450 10 6 0 3.095132 11.758173 5.437192 11 6 0 1.460158 12.154692 4.198905 12 6 0 -0.086824 10.393304 5.138225 13 6 0 -0.044894 9.172979 4.183262 14 6 0 -1.330324 8.308385 4.366554 15 6 0 -1.303919 7.079799 3.447396 16 6 0 -1.463447 7.861277 5.799186 17 6 0 -2.194607 7.256443 8.036322 18 6 0 -0.876036 7.013188 7.769890 19 6 0 2.938070 4.697172 11.319813 20 6 0 0.107407 6.424090 8.696804 21 6 0 -0.143038 6.371296 10.074295 22 6 0 0.779566 5.802825 10.938212 23 6 0 1.975696 5.284866 10.427233 24 6 0 2.242319 5.339624 9.054882 25 6 0 1.310062 5.907188 8.199052 26 6 0 0.061694 9.664238 2.744580 27 6 0 1.175944 9.352371 1.966555 28 6 0 1.266826 9.841264 0.672427 29 6 0 0.287973 10.639850 0.103561 30 6 0 -0.828560 10.956990 0.870737 31 6 0 -0.919292 10.467344 2.162867 32 1 0 4.075993 11.811350 5.887863 33 1 0 0.771390 12.538907 3.458870 34 1 0 0.972248 7.973972 5.304237 35 1 0 -2.195425 8.928843 4.119151 36 1 0 -2.751086 7.052175 8.938963 37 1 0 -1.057122 6.791693 10.479509 38 1 0 0.584318 5.765096 12.003826 39 1 0 3.171230 4.936877 8.667222 40 1 0 1.505665 5.947048 7.133788 41 1 0 1.965952 8.735308 2.374560 42 1 0 0.401516 11.001122 -0.911384 43 1 0 -1.627584 11.577885 0.483157 44 1 0 -0.935378 11.038204 4.904206 45 1 0 -0.170930 10.053457 6.171985 46 1 0 -0.416185 6.479056 3.655987 47 1 0 -2.191958 6.465893 3.611662 48 1 0 -1.283446 7.386407 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828932 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660081 4.226031 4.800652 0.000000 5 N 5.455327 3.836743 5.507652 2.828442 0.000000 6 N 5.988570 5.139835 6.075733 3.061486 1.348130 7 N 7.641777 5.251812 5.409864 4.442727 2.188846 8 N 2.555487 5.214213 7.457863 2.798750 4.385233 9 N 9.343754 12.639384 13.276731 9.055634 10.181639 10 C 7.261153 5.785343 5.975643 4.018126 2.082180 11 C 6.583477 3.947926 5.079778 3.768516 1.345083 12 C 4.072224 2.987615 5.803450 2.416283 1.449927 13 C 4.022076 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978252 5.882708 2.440696 3.840189 15 C 3.723433 3.830977 5.624218 2.928520 5.027618 16 C 1.734033 4.174011 7.184707 2.957537 4.272598 17 C 1.716917 6.253442 9.556127 5.014118 5.939965 18 C 2.539502 6.282674 8.831307 4.117091 5.356482 19 C 8.188612 11.525906 12.373246 8.026639 9.186792 20 C 3.984472 7.575616 9.554486 4.799636 6.069671 21 C 4.696575 8.646019 10.900372 6.117819 7.060219 22 C 6.071609 9.877935 11.714459 7.006398 7.971085 23 C 6.755281 10.156926 11.315940 6.806663 8.012643 24 C 6.293542 9.271078 10.028370 5.655567 7.157138 25 C 4.977577 7.949326 9.074478 4.518087 6.133376 26 C 5.240958 2.369173 3.620518 2.355908 2.961307 27 C 6.417423 3.620924 2.346378 2.650796 3.586504 28 C 7.575816 4.072120 1.344007 4.036458 4.583976 29 C 7.802168 3.615401 2.349706 4.947211 5.053257 30 C 6.869402 2.344325 3.607781 4.795260 4.628401 31 C 5.549508 1.353413 4.062899 3.679245 3.617662 32 H 8.066881 6.859447 6.597259 4.739743 3.123489 33 H 6.730683 3.327917 4.891038 4.257219 2.134192 34 H 4.164124 4.768044 5.749232 0.974567 3.211335 35 H 2.834638 2.249575 6.202397 3.358529 4.122317 36 H 2.452738 7.156619 10.634053 6.077805 6.865244 37 H 4.417635 8.637840 11.406647 6.613477 7.306661 38 H 6.770949 10.732671 12.756596 8.026895 8.819908 39 H 7.120631 9.728834 9.891905 5.845382 7.487165 40 H 4.918625 7.345943 8.076886 3.669647 5.634548 41 H 6.582320 4.511638 2.585811 2.263554 3.718122 42 H 8.834629 4.505934 2.589362 5.990215 6.015617 43 H 7.292469 2.556686 4.508712 5.761354 5.358225 44 H 4.094022 2.295704 6.139560 3.359636 2.079055 45 H 3.531377 3.836880 6.740414 2.705416 2.048341 46 H 4.207486 4.672273 5.544084 2.582968 5.136756 47 H 3.481231 4.401039 6.593438 3.918877 5.940890 48 H 4.619417 3.527800 4.881480 3.307970 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482080 6.443349 0.000000 9 N 9.226650 11.342757 7.628482 0.000000 10 C 1.319579 1.359508 5.770127 10.036236 0.000000 11 C 2.201611 1.320761 5.661943 11.376871 2.088952 12 C 2.435769 3.602661 3.348461 10.005705 3.475211 13 C 3.281139 4.363903 2.969618 10.015965 4.256211 14 C 4.615674 5.856868 2.477354 10.048672 5.712439 15 C 5.708993 6.853444 3.164229 10.350416 6.722955 16 C 4.749000 6.427863 1.301753 8.885607 6.008118 17 C 6.099299 8.074722 2.308079 7.753205 7.416360 18 C 5.304606 7.403416 1.381216 6.859984 6.612605 19 C 8.300388 10.467828 6.487942 1.157947 9.191715 20 C 5.693807 7.918944 2.466475 5.385840 6.928493 21 C 6.611551 8.855783 3.731814 4.830907 7.810693 22 C 7.333183 9.587414 4.877087 3.508290 8.431443 23 C 7.243622 9.466406 5.082412 2.596087 8.249688 24 C 6.415895 8.595122 4.250708 3.508462 7.417057 25 C 5.585045 7.778873 2.869287 4.832008 6.711809 26 C 3.966892 4.255791 4.433912 11.371278 4.564698 27 C 4.309446 4.309955 5.216099 11.583689 4.638587 28 C 5.373042 4.838837 6.564555 12.912247 5.451626 29 C 6.065410 5.296595 7.223299 13.976332 6.130123 30 C 5.827478 5.248700 6.683731 13.808651 6.073694 31 C 4.845506 4.745994 5.348106 12.568470 5.338824 32 H 2.099663 2.152073 6.403174 9.774131 1.080750 33 H 3.229925 2.150881 6.134322 12.304612 3.150092 34 H 3.217501 4.979448 1.976963 8.180754 4.341025 35 H 5.108581 6.100742 3.321220 10.943531 6.142665 36 H 6.975670 8.973533 3.350934 7.706434 8.281732 37 H 6.981984 9.175293 4.069057 5.637125 8.205614 38 H 8.167504 10.404959 5.836395 3.487778 9.238065 39 H 6.667237 8.741620 4.893225 3.488136 7.547779 40 H 5.161629 7.248589 2.520734 5.647754 6.258915 41 H 4.109482 4.393242 4.984462 10.807253 4.448873 42 H 7.001839 6.003194 8.298370 14.986530 6.937803 43 H 6.624281 5.926033 7.431453 14.701308 6.846825 44 H 3.264475 3.970736 4.034947 10.905978 4.128855 45 H 2.522227 4.196796 2.734176 9.136998 3.756745 46 H 5.583957 6.872673 2.968137 9.612541 6.585675 47 H 6.624212 7.853820 3.464337 10.531124 7.700267 48 H 6.029486 6.830851 4.169250 11.308408 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754890 2.547284 1.559952 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956877 2.518744 1.506673 2.483359 17 C 7.216365 4.762521 4.810452 3.914174 4.677902 18 C 6.681677 4.355881 4.268419 3.669688 4.344131 19 C 10.416629 8.933528 8.936514 8.922323 9.254530 20 C 7.409509 5.334404 5.286931 4.936466 5.475224 21 C 8.398697 6.367456 6.524058 6.143311 6.765014 22 C 9.285886 7.447347 7.593880 7.342762 7.879333 23 C 9.287215 7.636997 7.628066 7.536794 7.918067 24 C 8.404608 6.804762 6.607468 6.599828 6.859148 25 C 7.419907 5.607601 5.350502 5.236929 5.548527 26 C 3.205171 2.506617 1.523976 2.531177 3.006356 27 C 3.594046 3.568979 2.537009 3.623711 3.675214 28 C 4.222011 4.698985 3.806990 4.768803 4.683468 29 C 4.521129 5.054611 4.348157 5.121301 5.137053 30 C 4.213006 4.367993 3.843130 4.414478 4.679503 31 C 3.557299 3.090508 2.553811 3.112280 3.643270 32 H 3.132580 4.461150 5.181542 6.619170 7.568812 33 H 1.081515 2.856638 3.538437 4.810240 5.840283 34 H 4.351809 2.646197 1.931005 2.508569 3.070560 35 H 4.876039 2.762129 2.165294 1.092967 2.159860 36 H 8.138698 5.719007 5.868388 4.950106 5.679116 37 H 8.633913 6.514783 6.807192 6.304221 7.042338 38 H 10.124763 8.307058 8.553993 8.274182 8.860382 39 H 8.659704 7.269204 6.956573 7.080028 7.201782 40 H 6.866618 5.127131 4.638584 4.612627 4.771412 41 H 3.908484 3.821084 2.739792 3.875015 3.818867 42 H 5.344764 6.099646 5.431096 6.173066 6.106083 43 H 4.865557 5.044486 4.688204 5.085152 5.396688 44 H 2.735433 1.091195 2.189015 2.810153 4.234039 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002355 4.198433 2.770035 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169574 1.092006 48 H 5.788159 4.239751 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774157 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861004 6.236257 5.758572 10.318910 6.777139 27 C 4.886595 7.252282 6.584915 10.595254 7.417065 28 C 6.136644 8.537550 7.934977 11.942427 8.798406 29 C 6.574807 8.974371 8.560385 12.966987 9.573351 30 C 5.854582 8.179592 7.946958 12.749745 9.092333 31 C 4.506718 6.814234 6.585725 11.490160 7.752054 32 H 6.804142 8.042604 7.147516 9.022886 7.256886 33 H 5.687865 7.593065 7.199478 11.312901 8.078849 34 H 2.488028 4.243595 3.227801 7.126642 3.828784 35 H 2.120851 4.259243 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734781 2.724680 4.588539 2.160855 38 H 6.861842 5.068297 4.649363 2.673665 3.405601 39 H 6.185303 5.879679 4.636446 2.673585 3.405832 40 H 3.776382 4.027542 2.685849 4.597476 2.150748 41 H 4.924711 7.180031 6.336575 9.862510 6.983315 42 H 7.639926 10.041111 9.638479 13.992000 10.646736 43 H 6.488474 8.720475 8.631209 13.624336 9.850674 44 H 3.342561 5.069272 4.941297 9.816939 6.063104 45 H 2.572010 3.923559 3.506239 8.053310 4.429953 46 H 2.756918 4.791080 4.173842 8.553383 5.068234 47 H 2.695011 4.494729 4.395685 9.426619 5.580994 48 H 3.437687 5.711746 5.399018 10.228890 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386967 0.000000 26 C 8.038042 9.086334 9.047954 7.954705 6.739816 27 C 8.738534 9.656450 9.421639 8.214845 7.122591 28 C 10.120450 11.042316 10.789787 9.564617 8.492874 29 C 10.854578 11.875527 11.751701 10.584801 9.432907 30 C 10.305533 11.423902 11.461390 10.390636 9.153054 31 C 8.942644 10.082189 10.175401 9.153642 7.886734 32 H 8.057334 8.513215 8.222659 7.434757 6.917449 33 H 9.090625 10.065556 10.130624 9.236268 8.169406 34 H 5.154210 6.040916 5.872247 4.756070 3.572907 35 H 6.798315 8.069830 8.394565 7.545694 6.169638 36 H 2.924806 4.245395 5.261255 5.280186 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326002 9.129244 8.760776 7.498916 6.507931 42 H 11.933859 12.945197 12.795228 11.608944 10.477293 43 H 11.013736 12.184164 12.307330 11.285677 10.016068 44 H 7.009825 8.170645 8.489940 7.733025 6.498102 45 H 5.365363 6.456643 6.742003 6.029518 4.847049 46 H 6.425022 7.410662 7.279901 6.124869 4.893506 47 H 6.780314 7.933974 8.075653 7.110551 5.798314 48 H 7.825458 8.926263 8.915577 7.805011 6.523224 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532171 5.462007 6.242870 7.012821 7.067965 33 H 3.045915 3.541847 3.909860 3.885641 3.429393 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066188 36 H 7.287317 8.326280 9.605115 10.008577 9.167330 37 H 8.326608 9.165917 10.529932 11.147999 10.475229 38 H 10.060323 10.675457 12.061574 12.863412 12.365179 39 H 8.191145 8.269020 9.570607 10.685194 10.631334 40 H 5.930236 6.197196 7.547922 8.539862 8.353079 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918366 4.970057 4.035700 45 H 3.457269 4.471155 5.688348 6.113936 5.417755 46 H 3.347300 3.693913 4.799854 5.516138 5.289571 47 H 4.007517 4.730846 5.656449 5.989888 5.435207 48 H 2.667807 3.178177 3.938529 4.280688 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969842 4.927917 0.000000 35 H 2.796882 7.125158 4.719166 3.514308 0.000000 36 H 7.806044 8.863857 8.517246 5.284331 5.202041 37 H 9.093731 8.522268 9.255447 5.683270 6.805681 38 H 11.009835 9.281918 10.905769 7.064992 8.938924 39 H 9.467052 7.470061 9.522449 5.036778 8.088370 40 H 7.143077 6.522956 7.582663 2.782123 5.628250 41 H 3.371854 5.124218 4.131595 3.185921 4.516427 42 H 3.388285 7.770972 4.647657 6.937098 6.028659 43 H 2.134574 7.861053 3.941258 6.556686 4.534349 44 H 2.800193 5.165189 2.693356 3.631609 2.579425 45 H 4.099314 4.605135 3.798213 2.526678 3.094748 46 H 4.288236 7.320812 6.178267 2.622832 3.062951 47 H 4.441880 8.546474 6.759163 3.892468 2.514693 48 H 3.111374 7.776526 5.647431 3.724584 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304484 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298273 4.959764 2.479107 0.000000 41 H 8.256801 8.866048 10.171226 7.448380 5.535025 42 H 11.070791 12.231082 13.937433 11.670308 9.564915 43 H 9.656343 11.097753 13.092244 11.580610 9.260370 44 H 5.955206 7.009399 8.973279 8.261399 6.070386 45 H 4.829189 5.475327 7.278105 6.601184 4.538571 46 H 5.804314 6.860684 8.437841 6.352979 4.008945 47 H 5.388551 6.968595 8.867200 7.527308 5.132931 48 H 6.710734 8.105308 9.917948 8.070453 5.680409 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528763 0.000000 44 H 4.485550 5.967391 4.507337 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522401 6.479089 6.126369 4.755359 4.377983 47 H 4.895803 6.910308 6.019845 4.914844 4.848755 48 H 3.518342 5.183179 4.621494 4.442042 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722453 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864762437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000046 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2771 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000145 -0.000002883 -0.000001290 2 9 -0.000000996 -0.000001289 -0.000000258 3 9 0.000000925 0.000002831 0.000000921 4 8 0.000000535 0.000000902 0.000000222 5 7 -0.000002397 0.000001046 0.000000491 6 7 -0.000001736 0.000001120 0.000001323 7 7 -0.000003343 0.000001951 0.000001697 8 7 0.000000676 -0.000000958 -0.000000344 9 7 0.000001335 0.000001275 0.000000203 10 6 -0.000002340 0.000002407 0.000001493 11 6 -0.000002397 0.000001216 0.000001193 12 6 -0.000001215 -0.000000422 0.000000136 13 6 -0.000000255 -0.000000126 0.000000298 14 6 0.000000815 -0.000000881 -0.000000501 15 6 0.000001679 -0.000000953 -0.000000819 16 6 0.000000015 -0.000001485 -0.000000812 17 6 0.000000343 -0.000002652 -0.000001177 18 6 0.000000501 -0.000001532 -0.000000548 19 6 0.000001052 0.000000821 -0.000000078 20 6 0.000000506 -0.000000833 -0.000000470 21 6 0.000000269 -0.000001378 -0.000000840 22 6 0.000000313 -0.000000716 -0.000000499 23 6 0.000001091 0.000000162 -0.000000006 24 6 0.000001204 0.000000780 -0.000000303 25 6 0.000001237 0.000000104 -0.000000163 26 6 0.000000044 0.000000368 0.000000151 27 6 0.000000638 0.000001314 0.000000422 28 6 0.000000468 0.000001845 0.000000442 29 6 0.000000081 0.000001153 0.000000486 30 6 -0.000000362 0.000000022 0.000000162 31 6 -0.000000668 -0.000000125 -0.000000194 32 1 -0.000002732 0.000002846 0.000001967 33 1 -0.000002427 0.000000781 0.000001178 34 1 0.000000434 0.000000535 0.000000049 35 1 0.000000098 -0.000001708 -0.000000745 36 1 0.000000057 -0.000003240 -0.000001303 37 1 -0.000000222 -0.000002137 -0.000000799 38 1 0.000000090 -0.000001168 -0.000000484 39 1 0.000001831 0.000001512 0.000000144 40 1 0.000001511 0.000000513 -0.000000185 41 1 0.000000812 0.000001981 0.000000617 42 1 0.000000116 0.000001433 0.000000600 43 1 -0.000000824 -0.000000490 0.000000070 44 1 -0.000001883 -0.000000898 0.000000122 45 1 -0.000001489 -0.000000582 0.000000238 46 1 0.000002261 -0.000000186 -0.000000692 47 1 0.000002272 -0.000001626 -0.000001278 48 1 0.000001931 -0.000000651 -0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003343 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000104 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= -1.36D-12 DEPred=-3.08D-11 R= 4.43D-02 Trust test= 4.43D-02 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.35981431D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37844 0.62156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18820 0.00000 -0.00000 0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R31 2.78590 -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 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.012240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962954 7.948333 6.665650 2 9 0 -2.010527 10.803481 2.889465 3 9 0 2.351598 9.527665 -0.056463 4 8 0 1.107014 8.410736 4.443508 5 7 0 1.133743 11.171705 5.057067 6 7 0 2.183344 10.902715 5.859212 7 7 0 2.699715 12.558050 4.411448 8 7 0 -0.483230 7.355947 6.490836 9 7 0 3.712826 4.223737 12.038457 10 6 0 3.095130 11.758179 5.437175 11 6 0 1.460137 12.154705 4.198916 12 6 0 -0.086822 10.393295 5.138230 13 6 0 -0.044891 9.172974 4.183263 14 6 0 -1.330320 8.308379 4.366551 15 6 0 -1.303913 7.079795 3.447391 16 6 0 -1.463447 7.861269 5.799182 17 6 0 -2.194609 7.256435 8.036317 18 6 0 -0.876038 7.013181 7.769887 19 6 0 2.938067 4.697178 11.319817 20 6 0 0.107405 6.424086 8.696802 21 6 0 -0.143027 6.371325 10.074297 22 6 0 0.779577 5.802857 10.938216 23 6 0 1.975693 5.284868 10.427236 24 6 0 2.242303 5.339593 9.054880 25 6 0 1.310047 5.907154 8.199048 26 6 0 0.061698 9.664239 2.744582 27 6 0 1.175947 9.352373 1.966557 28 6 0 1.266830 9.841270 0.672430 29 6 0 0.287978 10.639860 0.103567 30 6 0 -0.828555 10.956998 0.870744 31 6 0 -0.919288 10.467348 2.162872 32 1 0 4.075997 11.811356 5.887833 33 1 0 0.771357 12.538927 3.458895 34 1 0 0.972250 7.973963 5.304234 35 1 0 -2.195421 8.928837 4.119146 36 1 0 -2.751088 7.052166 8.938957 37 1 0 -1.057100 6.791746 10.479511 38 1 0 0.584339 5.765154 12.003833 39 1 0 3.171203 4.936823 8.667220 40 1 0 1.505639 5.946990 7.133781 41 1 0 1.965955 8.735308 2.374560 42 1 0 0.401522 11.001136 -0.911377 43 1 0 -1.627578 11.577895 0.483166 44 1 0 -0.935382 11.038191 4.904219 45 1 0 -0.170921 10.053444 6.171990 46 1 0 -0.416178 6.479052 3.655984 47 1 0 -2.191951 6.465887 3.611655 48 1 0 -1.283437 7.386403 2.399213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828930 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660083 4.226031 4.800652 0.000000 5 N 5.455327 3.836733 5.507652 2.828447 0.000000 6 N 5.988581 5.139825 6.075712 3.061480 1.348130 7 N 7.641776 5.251793 5.409866 4.442739 2.188846 8 N 2.555487 5.214212 7.457864 2.798751 4.385236 9 N 9.343753 12.639377 13.276734 9.055632 10.181637 10 C 7.261162 5.785327 5.975625 4.018128 2.082180 11 C 6.583471 3.947908 5.079792 3.768531 1.345083 12 C 4.072222 2.987615 5.803451 2.416283 1.449926 13 C 4.022075 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978254 5.882706 2.440696 3.840189 15 C 3.723434 3.830982 5.624218 2.928519 5.027618 16 C 1.734033 4.174010 7.184707 2.957539 4.272601 17 C 1.716917 6.253439 9.556127 5.014120 5.939965 18 C 2.539502 6.282671 8.831308 4.117092 5.356484 19 C 8.188611 11.525900 12.373249 8.026637 9.186791 20 C 3.984471 7.575612 9.554488 4.799636 6.069672 21 C 4.696575 8.646004 10.900364 6.117809 7.060197 22 C 6.071608 9.877920 11.714452 7.006388 7.971064 23 C 6.755280 10.156920 11.315943 6.806662 8.012642 24 C 6.293540 9.271083 10.028383 5.655577 7.157160 25 C 4.977576 7.949334 9.074491 4.518100 6.133402 26 C 5.240957 2.369173 3.620518 2.355908 2.961304 27 C 6.417423 3.620924 2.346378 2.650796 3.586503 28 C 7.575815 4.072120 1.344007 4.036458 4.583973 29 C 7.802167 3.615401 2.349706 4.947212 5.053251 30 C 6.869400 2.344325 3.607781 4.795260 4.628392 31 C 5.549506 1.353413 4.062899 3.679246 3.617654 32 H 8.066894 6.859432 6.597230 4.739741 3.123490 33 H 6.730670 3.327898 4.891074 4.257240 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211342 35 H 2.834639 2.249576 6.202394 3.358529 4.122315 36 H 2.452739 7.156616 10.634053 6.077806 6.865244 37 H 4.417636 8.637814 11.406630 6.613459 7.306621 38 H 6.770950 10.732650 12.756584 8.026880 8.819875 39 H 7.120630 9.728847 9.891927 5.845399 7.487202 40 H 4.918623 7.345962 8.076910 3.669675 5.634598 41 H 6.582320 4.511638 2.585811 2.263553 3.718125 42 H 8.834627 4.505934 2.589361 5.990215 6.015610 43 H 7.292466 2.556686 4.508712 5.761354 5.358214 44 H 4.094010 2.295705 6.139567 3.359636 2.079054 45 H 3.531380 3.836883 6.740413 2.705412 2.048342 46 H 4.207487 4.672278 5.544085 2.582966 5.136757 47 H 3.481232 4.401045 6.593437 3.918876 5.940890 48 H 4.619419 3.527808 4.881478 3.307969 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482090 6.443358 0.000000 9 N 9.226653 11.342770 7.628481 0.000000 10 C 1.319579 1.359508 5.770139 10.036249 0.000000 11 C 2.201611 1.320761 5.661948 11.376875 2.088952 12 C 2.435770 3.602660 3.348457 10.005693 3.475211 13 C 3.281134 4.363905 2.969617 10.015960 4.256208 14 C 4.615675 5.856868 2.477353 10.048670 5.712440 15 C 5.708989 6.853446 3.164228 10.350418 6.722953 16 C 4.749009 6.427867 1.301754 8.885606 6.008127 17 C 6.099312 8.074726 2.308079 7.753204 7.416372 18 C 5.304617 7.403423 1.381215 6.859983 6.612618 19 C 8.300392 10.467841 6.487942 1.157946 9.191730 20 C 5.693817 7.918954 2.466475 5.385839 6.928508 21 C 6.611538 8.855767 3.731810 4.830907 7.810683 22 C 7.333171 9.587401 4.877084 3.508290 8.431435 23 C 7.243629 9.466419 5.082412 2.596086 8.249703 24 C 6.415925 8.595162 4.250710 3.508462 7.417099 25 C 5.585079 7.778914 2.869291 4.832008 6.711852 26 C 3.966878 4.255786 4.433912 11.371276 4.564685 27 C 4.309429 4.309957 5.216099 11.583689 4.638573 28 C 5.373022 4.838833 6.564555 12.912248 5.451606 29 C 6.065390 5.296581 7.223299 13.976331 6.130099 30 C 5.827460 5.248680 6.683730 13.808648 6.073672 31 C 4.845492 4.745978 5.348106 12.568466 5.338806 32 H 2.099663 2.152073 6.403189 9.774151 1.080750 33 H 3.229925 2.150880 6.134325 12.304613 3.150092 34 H 3.217505 4.979463 1.976965 8.180752 4.341035 35 H 5.108582 6.100736 3.321219 10.943530 6.142663 36 H 6.975685 8.973536 3.350934 7.706432 8.281745 37 H 6.981955 9.175254 4.069051 5.637125 8.205584 38 H 8.167479 10.404930 5.836391 3.487778 9.238042 39 H 6.667282 8.741682 4.893229 3.488135 7.547840 40 H 5.161688 7.248657 2.520741 5.647754 6.258984 41 H 4.109466 4.393253 4.984463 10.807254 4.448865 42 H 7.001818 6.003177 8.298370 14.986529 6.937777 43 H 6.624264 5.926008 7.431452 14.701303 6.846801 44 H 3.264478 3.970733 4.034937 10.905961 4.128856 45 H 2.522232 4.196797 2.734171 9.136981 3.756749 46 H 5.583952 6.872680 2.968136 9.612543 6.585675 47 H 6.624211 7.853822 3.464336 10.531127 7.700267 48 H 6.029479 6.830851 4.169249 11.308409 6.893003 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340071 1.550130 0.000000 14 C 4.754890 2.547283 1.559952 0.000000 15 C 5.827476 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956875 2.518744 1.506673 2.483359 17 C 7.216361 4.762516 4.810451 3.914174 4.677903 18 C 6.681678 4.355875 4.268417 3.669687 4.344132 19 C 10.416633 8.933517 8.936510 8.922322 9.254532 20 C 7.409512 5.334395 5.286929 4.936465 5.475224 21 C 8.398675 6.367430 6.524044 6.143306 6.765018 22 C 9.285866 7.447322 7.593868 7.342758 7.879337 23 C 9.287219 7.636987 7.628062 7.536793 7.918068 24 C 8.404638 6.804768 6.607475 6.599830 6.859146 25 C 7.419939 5.607612 5.350511 5.236932 5.548524 26 C 3.205174 2.506618 1.523976 2.531176 3.006358 27 C 3.594059 3.568980 2.537009 3.623710 3.675213 28 C 4.222020 4.698987 3.806990 4.768802 4.683468 29 C 4.521127 5.054612 4.348157 5.121301 5.137056 30 C 4.212996 4.367993 3.843130 4.414478 4.679506 31 C 3.557290 3.090508 2.553811 3.112281 3.643273 32 H 3.132580 4.461150 5.181538 6.619170 7.568808 33 H 1.081515 2.856637 3.538447 4.810242 5.840292 34 H 4.351824 2.646197 1.931005 2.508569 3.070557 35 H 4.876033 2.762130 2.165293 1.092967 2.159861 36 H 8.138693 5.719002 5.868387 4.950106 5.679117 37 H 8.633869 6.514742 6.807169 6.304213 7.042343 38 H 10.124729 8.307024 8.553975 8.274176 8.860388 39 H 8.659753 7.269222 6.956588 7.080033 7.201778 40 H 6.866676 5.127161 4.638607 4.612634 4.771404 41 H 3.908504 3.821085 2.739792 3.875013 3.818865 42 H 5.344762 6.099647 5.431096 6.173065 6.106085 43 H 4.865541 5.044485 4.688204 5.085152 5.396693 44 H 2.735428 1.091195 2.189015 2.810149 4.234036 45 H 3.311898 1.091435 2.178565 2.765695 4.189236 46 H 6.002364 4.198432 2.770035 2.164948 1.092005 47 H 6.785667 4.710259 3.502132 2.169575 1.092006 48 H 5.788163 4.239753 2.812235 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608747 5.702042 0.000000 20 C 3.595729 2.535411 1.474233 4.227893 0.000000 21 C 4.715936 3.024198 2.501918 3.721187 1.401068 22 C 5.973097 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539946 4.939427 3.765123 2.454939 2.421185 25 C 4.155742 3.758943 2.487256 3.722055 1.400473 26 C 3.861004 6.236256 5.758571 10.318908 6.777138 27 C 4.886595 7.252282 6.584915 10.595254 7.417065 28 C 6.136644 8.537550 7.934977 11.942427 8.798406 29 C 6.574807 8.974370 8.560385 12.966986 9.573351 30 C 5.854582 8.179590 7.946956 12.749742 9.092331 31 C 4.506718 6.814232 6.585723 11.490157 7.752051 32 H 6.804152 8.042623 7.147534 9.022908 7.256907 33 H 5.687863 7.593054 7.199474 11.312903 8.078848 34 H 2.488030 4.243597 3.227803 7.126640 3.828785 35 H 2.120851 4.259243 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818140 2.734787 2.724680 4.588539 2.160855 38 H 6.861838 5.068299 4.649363 2.673665 3.405600 39 H 6.185306 5.879675 4.636446 2.673585 3.405832 40 H 3.776386 4.027537 2.685848 4.597476 2.150748 41 H 4.924711 7.180031 6.336576 9.862512 6.983316 42 H 7.639926 10.041110 9.638479 13.992000 10.646736 43 H 6.488473 8.720472 8.631206 13.624331 9.850671 44 H 3.342551 5.069257 4.941283 9.816923 6.063090 45 H 2.572011 3.923556 3.506232 8.053293 4.429942 46 H 2.756917 4.791081 4.173843 8.553385 5.068235 47 H 2.695011 4.494731 4.395686 9.426622 5.580995 48 H 3.437687 5.711748 5.399019 10.228891 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038029 9.086322 9.047952 7.954713 6.739826 27 C 8.738524 9.656441 9.421639 8.214856 7.122603 28 C 10.120440 11.042307 10.789787 9.564628 8.492886 29 C 10.854567 11.875516 11.751700 10.584811 9.432918 30 C 10.305519 11.423889 11.461387 10.390644 9.153064 31 C 8.942630 10.082176 10.175397 9.153649 7.886743 32 H 8.057331 8.513213 8.222682 7.434805 6.917499 33 H 9.090597 10.065533 10.130625 9.236295 8.169434 34 H 5.154201 6.040908 5.872246 4.756079 3.572919 35 H 6.798310 8.069825 8.394564 7.545697 6.169641 36 H 2.924812 4.245398 5.261252 5.280179 4.283845 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325994 9.129237 8.760777 7.498928 6.507944 42 H 11.933847 12.945187 12.795228 11.608954 10.477304 43 H 11.013721 12.184151 12.307326 11.285684 10.016076 44 H 7.009792 8.170614 8.489924 7.733026 6.498107 45 H 5.365332 6.456613 6.741987 6.029519 4.847056 46 H 6.425027 7.410667 7.279902 6.124865 4.893502 47 H 6.780323 7.933983 8.075655 7.110545 5.798306 48 H 7.825461 8.926265 8.915578 7.805010 6.523222 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532155 5.461986 6.242843 7.012790 7.067938 33 H 3.045931 3.541877 3.909890 3.885658 3.429394 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743142 4.022331 4.969866 5.021926 4.066186 36 H 7.287316 8.326280 9.605115 10.008576 9.167328 37 H 8.326586 9.165899 10.529913 11.147978 10.475206 38 H 10.060305 10.675442 12.061559 12.863395 12.365160 39 H 8.191161 8.269040 9.570627 10.685213 10.631350 40 H 5.930259 6.197220 7.547947 8.539885 8.353100 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746988 3.991184 4.918373 4.970063 4.035705 45 H 3.457270 4.471154 5.688348 6.113937 5.417757 46 H 3.347302 3.693914 4.799856 5.516142 5.289576 47 H 4.007519 4.730845 5.656449 5.989890 5.435211 48 H 2.667809 3.178176 3.938529 4.280691 3.910535 31 32 33 34 35 31 C 0.000000 32 H 6.374525 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969850 4.927934 0.000000 35 H 2.796880 7.125156 4.719158 3.514308 0.000000 36 H 7.806042 8.863878 8.517233 5.284332 5.202042 37 H 9.093707 8.522245 9.255398 5.683255 6.805672 38 H 11.009815 9.281901 10.905730 7.064980 8.938918 39 H 9.467067 7.470130 9.522495 5.036793 8.088375 40 H 7.143097 6.523029 7.582717 2.782151 5.628258 41 H 3.371854 5.124201 4.131630 3.185920 4.516424 42 H 3.388285 7.770938 4.647673 6.937098 6.028656 43 H 2.134573 7.861024 3.941249 6.556686 4.534347 44 H 2.800197 5.165191 2.693348 3.631606 2.579421 45 H 4.099316 4.605140 3.798209 2.526674 3.094755 46 H 4.288240 7.320810 6.178282 2.622828 3.062951 47 H 4.441884 8.546473 6.759168 3.892466 2.514693 48 H 3.111379 7.776517 5.647443 3.724581 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304500 0.000000 38 H 4.709027 2.464097 0.000000 39 H 6.294605 4.960210 4.302439 0.000000 40 H 4.753925 4.298273 4.959765 2.479108 0.000000 41 H 8.256802 8.866032 10.171213 7.448401 5.535051 42 H 11.070790 12.231061 13.937416 11.670327 9.564937 43 H 9.656340 11.097728 13.092223 11.580625 9.260390 44 H 5.955191 7.009350 8.973238 8.261411 6.070409 45 H 4.829187 5.475283 7.278067 6.601196 4.538597 46 H 5.804315 6.860691 8.437848 6.352973 4.008933 47 H 5.388554 6.968610 8.867213 7.527297 5.132914 48 H 6.710735 8.105310 9.917952 8.070450 5.680404 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485554 5.967397 4.507341 0.000000 45 H 4.552383 7.169371 6.067002 1.778024 0.000000 46 H 3.522399 6.479093 6.126374 4.755356 4.377981 47 H 4.895800 6.910311 6.019849 4.914840 4.848757 48 H 3.518338 5.183183 4.621501 4.442044 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865500122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000026 0.000002 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1220 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2399 2204. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000061 -0.000002909 -0.000001169 2 9 -0.000001000 -0.000001306 -0.000000259 3 9 0.000001006 0.000002816 0.000000873 4 8 0.000000408 0.000000842 0.000000239 5 7 -0.000002025 0.000000577 0.000000941 6 7 -0.000002063 0.000001496 0.000001114 7 7 -0.000002730 0.000002078 0.000001701 8 7 0.000000598 -0.000000856 -0.000000604 9 7 0.000001275 0.000001268 0.000000145 10 6 -0.000002632 0.000002245 0.000001553 11 6 -0.000002474 0.000001190 0.000001137 12 6 -0.000001380 -0.000000249 0.000000275 13 6 -0.000000079 -0.000000004 -0.000000015 14 6 0.000000507 -0.000001107 -0.000000605 15 6 0.000001826 -0.000000868 -0.000000851 16 6 0.000000484 -0.000001547 -0.000000680 17 6 0.000000094 -0.000002566 -0.000001092 18 6 0.000000422 -0.000001444 -0.000000788 19 6 0.000001116 0.000000827 -0.000000013 20 6 0.000000644 -0.000000898 -0.000000522 21 6 0.000000189 -0.000001414 -0.000000529 22 6 0.000000447 -0.000000899 -0.000000484 23 6 0.000000989 0.000000217 -0.000000143 24 6 0.000001384 0.000000753 0.000000028 25 6 0.000001260 0.000000187 -0.000000305 26 6 -0.000000023 0.000000379 0.000000156 27 6 0.000000450 0.000001454 0.000000466 28 6 0.000000501 0.000001786 0.000000609 29 6 0.000000063 0.000001122 0.000000442 30 6 -0.000000461 0.000000075 0.000000139 31 6 -0.000000425 -0.000000321 0.000000044 32 1 -0.000002787 0.000002904 0.000001938 33 1 -0.000002603 0.000000787 0.000000961 34 1 0.000000495 0.000000545 0.000000085 35 1 0.000000111 -0.000001729 -0.000000738 36 1 0.000000050 -0.000003221 -0.000001327 37 1 -0.000000276 -0.000002225 -0.000000846 38 1 0.000000045 -0.000001247 -0.000000535 39 1 0.000001825 0.000001601 0.000000132 40 1 0.000001515 0.000000606 -0.000000182 41 1 0.000000840 0.000001983 0.000000575 42 1 0.000000094 0.000001444 0.000000557 43 1 -0.000000824 -0.000000482 0.000000020 44 1 -0.000001831 -0.000000891 0.000000127 45 1 -0.000001454 -0.000000555 0.000000160 46 1 0.000002215 -0.000000203 -0.000000691 47 1 0.000002245 -0.000001619 -0.000001272 48 1 0.000001905 -0.000000625 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003221 RMS 0.000001228 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 0.000000045 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= 6.82D-12 DEPred=-5.01D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.98193545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02612 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000024 0.000004 NO Predicted change in Energy=-1.724732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962955 7.948341 6.665657 2 9 0 -2.010532 10.803479 2.889458 3 9 0 2.351595 9.527655 -0.056464 4 8 0 1.107009 8.410742 4.443510 5 7 0 1.133748 11.171704 5.057065 6 7 0 2.183334 10.902721 5.859231 7 7 0 2.699740 12.558028 4.411447 8 7 0 -0.483230 7.355956 6.490841 9 7 0 3.712830 4.223728 12.038449 10 6 0 3.095133 11.758172 5.437194 11 6 0 1.460162 12.154689 4.198902 12 6 0 -0.086824 10.393305 5.138224 13 6 0 -0.044895 9.172980 4.183262 14 6 0 -1.330325 8.308386 4.366555 15 6 0 -1.303922 7.079801 3.447397 16 6 0 -1.463448 7.861278 5.799187 17 6 0 -2.194608 7.256443 8.036322 18 6 0 -0.876036 7.013189 7.769891 19 6 0 2.938071 4.697172 11.319812 20 6 0 0.107407 6.424091 8.696804 21 6 0 -0.143041 6.371289 10.074295 22 6 0 0.779564 5.802818 10.938211 23 6 0 1.975697 5.284866 10.427233 24 6 0 2.242323 5.339632 9.054882 25 6 0 1.310066 5.907196 8.199053 26 6 0 0.061694 9.664238 2.744580 27 6 0 1.175943 9.352371 1.966555 28 6 0 1.266826 9.841262 0.672427 29 6 0 0.287972 10.639849 0.103561 30 6 0 -0.828561 10.956989 0.870737 31 6 0 -0.919292 10.467344 2.162867 32 1 0 4.075993 11.811349 5.887866 33 1 0 0.771396 12.538902 3.458865 34 1 0 0.972246 7.973972 5.304238 35 1 0 -2.195426 8.928845 4.119152 36 1 0 -2.751086 7.052175 8.938963 37 1 0 -1.057128 6.791680 10.479508 38 1 0 0.584312 5.765083 12.003824 39 1 0 3.171236 4.936891 8.667223 40 1 0 1.505671 5.947062 7.133789 41 1 0 1.965952 8.735307 2.374561 42 1 0 0.401516 11.001120 -0.911385 43 1 0 -1.627584 11.577883 0.483155 44 1 0 -0.935378 11.038206 4.904205 45 1 0 -0.170931 10.053460 6.171985 46 1 0 -0.416187 6.479057 3.655987 47 1 0 -2.191960 6.465894 3.611664 48 1 0 -1.283449 7.386408 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828933 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660081 4.226031 4.800652 0.000000 5 N 5.455328 3.836744 5.507652 2.828441 0.000000 6 N 5.988570 5.139836 6.075736 3.061487 1.348130 7 N 7.641778 5.251814 5.409862 4.442724 2.188846 8 N 2.555487 5.214213 7.457862 2.798749 4.385232 9 N 9.343754 12.639384 13.276729 9.055633 10.181638 10 C 7.261154 5.785344 5.975645 4.018125 2.082180 11 C 6.583479 3.947927 5.079774 3.768513 1.345083 12 C 4.072226 2.987615 5.803449 2.416283 1.449927 13 C 4.022076 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978252 5.882708 2.440696 3.840188 15 C 3.723432 3.830976 5.624218 2.928521 5.027617 16 C 1.734033 4.174012 7.184707 2.957536 4.272598 17 C 1.716917 6.253444 9.556126 5.014118 5.939966 18 C 2.539502 6.282675 8.831307 4.117091 5.356483 19 C 8.188612 11.525907 12.373244 8.026638 9.186792 20 C 3.984472 7.575617 9.554485 4.799635 6.069671 21 C 4.696575 8.646023 10.900373 6.117821 7.060224 22 C 6.071608 9.877938 11.714460 7.006399 7.971089 23 C 6.755282 10.156926 11.315938 6.806662 8.012642 24 C 6.293542 9.271076 10.028365 5.655564 7.157132 25 C 4.977578 7.949324 9.074473 4.518083 6.133370 26 C 5.240958 2.369173 3.620518 2.355908 2.961307 27 C 6.417424 3.620924 2.346378 2.650796 3.586503 28 C 7.575816 4.072120 1.344007 4.036458 4.583976 29 C 7.802169 3.615401 2.349706 4.947211 5.053258 30 C 6.869403 2.344325 3.607781 4.795260 4.628402 31 C 5.549509 1.353413 4.062899 3.679245 3.617663 32 H 8.066881 6.859449 6.597263 4.739742 3.123489 33 H 6.730687 3.327919 4.891030 4.257214 2.134192 34 H 4.164123 4.768043 5.749231 0.974567 3.211334 35 H 2.834638 2.249575 6.202398 3.358529 4.122317 36 H 2.452738 7.156621 10.634052 6.077804 6.865245 37 H 4.417635 8.637845 11.406650 6.613480 7.306670 38 H 6.770949 10.732676 12.756598 8.026897 8.819915 39 H 7.120632 9.728831 9.891898 5.845376 7.487156 40 H 4.918626 7.345939 8.076879 3.669639 5.634536 41 H 6.582320 4.511638 2.585811 2.263554 3.718121 42 H 8.834630 4.505934 2.589362 5.990215 6.015618 43 H 7.292470 2.556686 4.508712 5.761354 5.358226 44 H 4.094026 2.295704 6.139559 3.359636 2.079055 45 H 3.531378 3.836879 6.740414 2.705416 2.048341 46 H 4.207485 4.672272 5.544083 2.582968 5.136755 47 H 3.481229 4.401038 6.593439 3.918877 5.940889 48 H 4.619416 3.527798 4.881481 3.307972 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482079 6.443347 0.000000 9 N 9.226648 11.342754 7.628482 0.000000 10 C 1.319579 1.359508 5.770126 10.036232 0.000000 11 C 2.201611 1.320761 5.661942 11.376869 2.088952 12 C 2.435769 3.602661 3.348462 10.005706 3.475211 13 C 3.281140 4.363902 2.969618 10.015965 4.256211 14 C 4.615675 5.856867 2.477354 10.048672 5.712439 15 C 5.708994 6.853442 3.164229 10.350417 6.722955 16 C 4.749000 6.427862 1.301753 8.885607 6.008118 17 C 6.099299 8.074723 2.308079 7.753206 7.416359 18 C 5.304605 7.403415 1.381216 6.859984 6.612603 19 C 8.300386 10.467824 6.487942 1.157947 9.191712 20 C 5.693805 7.918943 2.466475 5.385840 6.928490 21 C 6.611555 8.855788 3.731815 4.830907 7.810696 22 C 7.333186 9.587417 4.877088 3.508290 8.431446 23 C 7.243621 9.466403 5.082412 2.596086 8.249685 24 C 6.415888 8.595112 4.250707 3.508462 7.417048 25 C 5.585037 7.778863 2.869286 4.832008 6.711799 26 C 3.966894 4.255791 4.433912 11.371278 4.564699 27 C 4.309448 4.309953 5.216098 11.583687 4.638588 28 C 5.373045 4.838836 6.564554 12.912245 5.451628 29 C 6.065413 5.296595 7.223299 13.976331 6.130126 30 C 5.827481 5.248701 6.683731 13.808651 6.073697 31 C 4.845509 4.745995 5.348106 12.568470 5.338826 32 H 2.099663 2.152073 6.403172 9.774126 1.080750 33 H 3.229925 2.150881 6.134321 12.304610 3.150092 34 H 3.217502 4.979445 1.976962 8.180754 4.341024 35 H 5.108581 6.100742 3.321220 10.943531 6.142665 36 H 6.975669 8.973535 3.350934 7.706435 8.281731 37 H 6.981992 9.175303 4.069058 5.637124 8.205622 38 H 8.167510 10.404966 5.836396 3.487778 9.238072 39 H 6.667226 8.741606 4.893224 3.488136 7.547765 40 H 5.161616 7.248573 2.520733 5.647754 6.258899 41 H 4.109484 4.393239 4.984462 10.807251 4.448874 42 H 7.001842 6.003194 8.298369 14.986529 6.937806 43 H 6.624283 5.926035 7.431453 14.701307 6.846828 44 H 3.264475 3.970736 4.034949 10.905979 4.128855 45 H 2.522226 4.196797 2.734177 9.137000 3.756745 46 H 5.583959 6.872671 2.968138 9.612542 6.585675 47 H 6.624212 7.853819 3.464337 10.531124 7.700267 48 H 6.029488 6.830850 4.169250 11.308409 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550131 0.000000 14 C 4.754889 2.547284 1.559952 0.000000 15 C 5.827470 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956878 2.518744 1.506673 2.483359 17 C 7.216367 4.762523 4.810452 3.914174 4.677901 18 C 6.681677 4.355882 4.268419 3.669688 4.344131 19 C 10.416627 8.933529 8.936514 8.922323 9.254531 20 C 7.409509 5.334405 5.286931 4.936466 5.475224 21 C 8.398703 6.367461 6.524061 6.143312 6.765013 22 C 9.285890 7.447351 7.593882 7.342762 7.879333 23 C 9.287214 7.636998 7.628065 7.536794 7.918067 24 C 8.404601 6.804759 6.607466 6.599828 6.859149 25 C 7.419899 5.607597 5.350499 5.236928 5.548528 26 C 3.205170 2.506617 1.523976 2.531177 3.006356 27 C 3.594043 3.568979 2.537009 3.623711 3.675214 28 C 4.222008 4.698985 3.806990 4.768803 4.683467 29 C 4.521128 5.054611 4.348157 5.121301 5.137052 30 C 4.213007 4.367993 3.843130 4.414477 4.679501 31 C 3.557299 3.090508 2.553811 3.112280 3.643269 32 H 3.132580 4.461150 5.181543 6.619170 7.568812 33 H 1.081515 2.856638 3.538434 4.810239 5.840279 34 H 4.351807 2.646197 1.931005 2.508569 3.070560 35 H 4.876039 2.762128 2.165294 1.092967 2.159861 36 H 8.138700 5.719009 5.868388 4.950106 5.679115 37 H 8.633923 6.514791 6.807196 6.304223 7.042336 38 H 10.124771 8.307065 8.553996 8.274183 8.860381 39 H 8.659693 7.269198 6.956569 7.080027 7.201784 40 H 6.866605 5.127124 4.638578 4.612625 4.771414 41 H 3.908480 3.821083 2.739792 3.875015 3.818868 42 H 5.344763 6.099646 5.431096 6.173065 6.106082 43 H 4.865558 5.044486 4.688204 5.085152 5.396687 44 H 2.735434 1.091195 2.189015 2.810154 4.234039 45 H 3.311900 1.091434 2.178566 2.765692 4.189235 46 H 6.002353 4.198433 2.770035 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169574 1.092006 48 H 5.788157 4.239751 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155739 3.758947 2.487256 3.722055 1.400473 26 C 3.861004 6.236258 5.758572 10.318910 6.777139 27 C 4.886595 7.252282 6.584914 10.595252 7.417064 28 C 6.136644 8.537550 7.934976 11.942425 8.798405 29 C 6.574807 8.974371 8.560385 12.966986 9.573351 30 C 5.854582 8.179593 7.946958 12.749745 9.092333 31 C 4.506719 6.814235 6.585726 11.490160 7.752054 32 H 6.804141 8.042603 7.147514 9.022882 7.256883 33 H 5.687865 7.593068 7.199479 11.312900 8.078849 34 H 2.488027 4.243594 3.227801 7.126641 3.828783 35 H 2.120851 4.259243 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818147 2.734780 2.724681 4.588539 2.160855 38 H 6.861842 5.068296 4.649363 2.673665 3.405601 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776381 4.027544 2.685849 4.597476 2.150748 41 H 4.924711 7.180030 6.336574 9.862508 6.983313 42 H 7.639926 10.041112 9.638479 13.991999 10.646736 43 H 6.488474 8.720476 8.631209 13.624335 9.850675 44 H 3.342562 5.069275 4.941300 9.816941 6.063107 45 H 2.572011 3.923560 3.506241 8.053312 4.429955 46 H 2.756918 4.791079 4.173843 8.553384 5.068235 47 H 2.695011 4.494727 4.395684 9.426619 5.580993 48 H 3.437686 5.711746 5.399018 10.228891 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386967 0.000000 26 C 8.038044 9.086335 9.047953 7.954702 6.739813 27 C 8.738536 9.656451 9.421638 8.214841 7.122587 28 C 10.120452 11.042317 10.789785 9.564613 8.492870 29 C 10.854580 11.875528 11.751700 10.584798 9.432904 30 C 10.305535 11.423904 11.461390 10.390633 9.153051 31 C 8.942646 10.082191 10.175401 9.153640 7.886731 32 H 8.057337 8.513217 8.222655 7.434746 6.917439 33 H 9.090630 10.065561 10.130623 9.236262 8.169399 34 H 5.154212 6.040917 5.872246 4.756067 3.572903 35 H 6.798316 8.069831 8.394565 7.545694 6.169637 36 H 2.924805 4.245394 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129244 8.760774 7.498912 6.507926 42 H 11.933861 12.945199 12.795227 11.608940 10.477290 43 H 11.013739 12.184167 12.307330 11.285675 10.016065 44 H 7.009832 8.170651 8.489942 7.733023 6.498100 45 H 5.365369 6.456648 6.742005 6.029516 4.847047 46 H 6.425021 7.410661 7.279902 6.124870 4.893508 47 H 6.780311 7.933972 8.075653 7.110553 5.798316 48 H 7.825458 8.926263 8.915577 7.805012 6.523225 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532173 5.462009 6.242874 7.012825 7.067968 33 H 3.045911 3.541840 3.909853 3.885636 3.429390 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022335 4.969870 5.021929 4.066189 36 H 7.287317 8.326280 9.605115 10.008577 9.167331 37 H 8.326612 9.165921 10.529935 11.148003 10.475234 38 H 10.060326 10.675459 12.061576 12.863415 12.365183 39 H 8.191140 8.269015 9.570601 10.685189 10.631329 40 H 5.930230 6.197189 7.547916 8.539856 8.353073 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970056 4.035699 45 H 3.457269 4.471155 5.688348 6.113936 5.417755 46 H 3.347299 3.693912 4.799852 5.516136 5.289569 47 H 4.007517 4.730846 5.656449 5.989887 5.435207 48 H 2.667807 3.178178 3.938530 4.280687 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374547 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969842 4.927913 0.000000 35 H 2.796882 7.125158 4.719166 3.514307 0.000000 36 H 7.806045 8.863856 8.517250 5.284330 5.202041 37 H 9.093736 8.522275 9.255458 5.683273 6.805683 38 H 11.009838 9.281923 10.905777 7.064994 8.938926 39 H 9.467048 7.470045 9.522437 5.036774 8.088369 40 H 7.143071 6.522939 7.582650 2.782115 5.628249 41 H 3.371854 5.124219 4.131587 3.185921 4.516427 42 H 3.388285 7.770976 4.647652 6.937098 6.028659 43 H 2.134574 7.861056 3.941257 6.556686 4.534349 44 H 2.800192 5.165189 2.693358 3.631609 2.579425 45 H 4.099314 4.605134 3.798213 2.526679 3.094747 46 H 4.288234 7.320813 6.178263 2.622832 3.062951 47 H 4.441880 8.546474 6.759161 3.892468 2.514693 48 H 3.111372 7.776528 5.647427 3.724585 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304480 0.000000 38 H 4.709019 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753937 4.298273 4.959764 2.479107 0.000000 41 H 8.256801 8.866051 10.171228 7.448374 5.535018 42 H 11.070792 12.231086 13.937436 11.670302 9.564909 43 H 9.656344 11.097758 13.092248 11.580605 9.260365 44 H 5.955209 7.009409 8.973287 8.261394 6.070380 45 H 4.829191 5.475336 7.278113 6.601180 4.538564 46 H 5.804313 6.860683 8.437840 6.352981 4.008948 47 H 5.388550 6.968591 8.867197 7.527311 5.132936 48 H 6.710733 8.105307 9.917947 8.070455 5.680411 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528763 0.000000 44 H 4.485549 5.967390 4.507336 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522400 6.479087 6.126367 4.755359 4.377984 47 H 4.895803 6.910308 6.019844 4.914844 4.848755 48 H 3.518343 5.183179 4.621492 4.442042 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865418222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000030 -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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2627 431. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 637. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000098 -0.000002884 -0.000001244 2 9 -0.000001011 -0.000001285 -0.000000277 3 9 0.000000956 0.000002825 0.000000883 4 8 0.000000503 0.000000872 0.000000258 5 7 -0.000002152 0.000000972 0.000000728 6 7 -0.000001948 0.000001247 0.000001053 7 7 -0.000003086 0.000002169 0.000001650 8 7 0.000000617 -0.000000929 -0.000000396 9 7 0.000001236 0.000001321 0.000000116 10 6 -0.000002397 0.000002207 0.000001654 11 6 -0.000002703 0.000000993 0.000001243 12 6 -0.000001127 -0.000000290 0.000000148 13 6 -0.000000272 -0.000000079 0.000000196 14 6 0.000000798 -0.000000895 -0.000000555 15 6 0.000001674 -0.000000943 -0.000000833 16 6 0.000000181 -0.000001546 -0.000000716 17 6 0.000000253 -0.000002635 -0.000001106 18 6 0.000000518 -0.000001480 -0.000000715 19 6 0.000001453 0.000000597 0.000000287 20 6 0.000000536 -0.000000863 -0.000000443 21 6 0.000000252 -0.000001358 -0.000000814 22 6 0.000000123 -0.000000633 -0.000000427 23 6 0.000000903 0.000000266 -0.000000176 24 6 0.000001234 0.000000797 -0.000000511 25 6 0.000001220 0.000000113 -0.000000204 26 6 0.000000057 0.000000371 0.000000051 27 6 0.000000505 0.000001351 0.000000510 28 6 0.000000495 0.000001806 0.000000523 29 6 0.000000090 0.000001168 0.000000424 30 6 -0.000000430 0.000000049 0.000000209 31 6 -0.000000525 -0.000000237 -0.000000110 32 1 -0.000002699 0.000002879 0.000001960 33 1 -0.000002447 0.000000850 0.000001115 34 1 0.000000459 0.000000538 0.000000042 35 1 0.000000104 -0.000001726 -0.000000736 36 1 0.000000055 -0.000003245 -0.000001311 37 1 -0.000000205 -0.000002152 -0.000000797 38 1 0.000000112 -0.000001186 -0.000000449 39 1 0.000001869 0.000001487 0.000000161 40 1 0.000001512 0.000000509 -0.000000162 41 1 0.000000807 0.000001990 0.000000596 42 1 0.000000117 0.000001439 0.000000576 43 1 -0.000000838 -0.000000478 0.000000053 44 1 -0.000001868 -0.000000925 0.000000151 45 1 -0.000001493 -0.000000573 0.000000190 46 1 0.000002258 -0.000000186 -0.000000692 47 1 0.000002275 -0.000001626 -0.000001279 48 1 0.000001931 -0.000000662 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003245 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000105 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 2.41D-11 DEPred=-1.72D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.47526893D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023885D-03 Quartic linear search produced a step of -0.72258. Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 -0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 0.00000 1.56249 A2 1.86841 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 -0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 -0.00000 0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 -0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 -0.00000 0.00000 -0.00000 1.91820 A20 1.90416 0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 -0.00000 0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90977 -0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 -0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 -0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 -0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 -0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 -0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 -0.00000 0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 -0.00000 0.00000 2.10268 A56 2.09415 -0.00000 -0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 0.00000 -0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 -0.00000 0.00000 -0.00000 0.00000 2.10173 A60 2.08654 -0.00000 -0.00000 0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 -0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 -0.00000 -0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 -0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 -0.00000 0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 -0.00000 0.00000 -0.00000 2.04664 A69 2.08791 -0.00000 -0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 -0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 -0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 -0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 -0.00000 -0.00000 -0.00000 2.06231 A76 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-0.00000 -0.00000 3.08486 D10 -0.00736 -0.00000 -0.00000 0.00000 -0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D12 -3.07936 -0.00000 0.00000 0.00000 0.00000 -3.07936 D13 0.07107 0.00000 0.00000 0.00000 0.00000 0.07107 D14 -1.57114 0.00000 0.00001 0.00000 0.00001 -1.57112 D15 2.57387 0.00000 0.00001 0.00000 0.00001 2.57389 D16 0.52130 0.00000 0.00001 0.00000 0.00001 0.52132 D17 1.49399 0.00000 0.00001 0.00000 0.00001 1.49400 D18 -0.64418 0.00000 0.00001 0.00000 0.00001 -0.64417 D19 -2.69675 0.00000 0.00001 0.00000 0.00001 -2.69674 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 -0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 -0.00000 0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 -0.00000 0.00000 0.00498 D25 3.13729 -0.00000 -0.00000 0.00000 -0.00000 3.13729 D26 -0.00672 -0.00000 -0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12763 -0.00000 -0.00000 0.00000 -0.00000 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0.00420 D101 -3.11103 0.00000 -0.00000 -0.00000 -0.00000 -3.11103 D102 0.02612 0.00000 -0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 -0.00000 0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 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 0.000017 0.000004 NO Predicted change in Energy=-4.623233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962955 7.948332 6.665651 2 9 0 -2.010528 10.803482 2.889464 3 9 0 2.351597 9.527661 -0.056463 4 8 0 1.107012 8.410738 4.443509 5 7 0 1.133745 11.171704 5.057067 6 7 0 2.183342 10.902716 5.859216 7 7 0 2.699722 12.558044 4.411448 8 7 0 -0.483230 7.355951 6.490838 9 7 0 3.712828 4.223736 12.038455 10 6 0 3.095132 11.758177 5.437179 11 6 0 1.460144 12.154701 4.198912 12 6 0 -0.086822 10.393298 5.138229 13 6 0 -0.044892 9.172976 4.183263 14 6 0 -1.330322 8.308382 4.366552 15 6 0 -1.303916 7.079798 3.447393 16 6 0 -1.463448 7.861271 5.799183 17 6 0 -2.194609 7.256434 8.036317 18 6 0 -0.876038 7.013183 7.769888 19 6 0 2.938069 4.697177 11.319816 20 6 0 0.107405 6.424087 8.696802 21 6 0 -0.143031 6.371315 10.074296 22 6 0 0.779573 5.802846 10.938214 23 6 0 1.975694 5.284868 10.427235 24 6 0 2.242309 5.339605 9.054881 25 6 0 1.310052 5.907166 8.199050 26 6 0 0.061697 9.664239 2.744582 27 6 0 1.175946 9.352372 1.966556 28 6 0 1.266829 9.841267 0.672430 29 6 0 0.287976 10.639857 0.103565 30 6 0 -0.828556 10.956996 0.870743 31 6 0 -0.919288 10.467347 2.162871 32 1 0 4.075998 11.811353 5.887841 33 1 0 0.771368 12.538922 3.458888 34 1 0 0.972249 7.973966 5.304236 35 1 0 -2.195422 8.928841 4.119148 36 1 0 -2.751089 7.052163 8.938957 37 1 0 -1.057108 6.791727 10.479510 38 1 0 0.584331 5.765134 12.003831 39 1 0 3.171213 4.936844 8.667221 40 1 0 1.505649 5.947011 7.133783 41 1 0 1.965954 8.735307 2.374560 42 1 0 0.401520 11.001131 -0.911379 43 1 0 -1.627579 11.577892 0.483163 44 1 0 -0.935380 11.038195 4.904215 45 1 0 -0.170923 10.053449 6.171989 46 1 0 -0.416182 6.479055 3.655984 47 1 0 -2.191955 6.465890 3.611657 48 1 0 -1.283442 7.386406 2.399214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828932 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660083 4.226031 4.800652 0.000000 5 N 5.455330 3.836736 5.507652 2.828446 0.000000 6 N 5.988581 5.139828 6.075718 3.061482 1.348130 7 N 7.641780 5.251798 5.409865 4.442736 2.188846 8 N 2.555487 5.214212 7.457863 2.798750 4.385235 9 N 9.343753 12.639379 13.276732 9.055632 10.181637 10 C 7.261163 5.785331 5.975630 4.018127 2.082180 11 C 6.583476 3.947913 5.079788 3.768527 1.345083 12 C 4.072226 2.987615 5.803451 2.416283 1.449926 13 C 4.022077 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840189 15 C 3.723432 3.830980 5.624217 2.928520 5.027618 16 C 1.734033 4.174011 7.184707 2.957538 4.272600 17 C 1.716917 6.253442 9.556127 5.014120 5.939968 18 C 2.539502 6.282672 8.831307 4.117091 5.356484 19 C 8.188611 11.525902 12.373248 8.026637 9.186790 20 C 3.984471 7.575613 9.554487 4.799635 6.069672 21 C 4.696575 8.646009 10.900366 6.117812 7.060205 22 C 6.071608 9.877925 11.714454 7.006391 7.971071 23 C 6.755281 10.156922 11.315941 6.806662 8.012642 24 C 6.293541 9.271081 10.028377 5.655573 7.157151 25 C 4.977576 7.949331 9.074485 4.518095 6.133392 26 C 5.240958 2.369173 3.620518 2.355908 2.961304 27 C 6.417424 3.620924 2.346378 2.650796 3.586503 28 C 7.575816 4.072120 1.344007 4.036458 4.583974 29 C 7.802168 3.615401 2.349706 4.947211 5.053253 30 C 6.869402 2.344325 3.607781 4.795260 4.628395 31 C 5.549508 1.353413 4.062899 3.679245 3.617656 32 H 8.066894 6.859436 6.597238 4.739741 3.123489 33 H 6.730677 3.327903 4.891064 4.257234 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211340 35 H 2.834639 2.249575 6.202395 3.358529 4.122315 36 H 2.452739 7.156619 10.634053 6.077806 6.865248 37 H 4.417636 8.637823 11.406635 6.613465 7.306636 38 H 6.770950 10.732657 12.756587 8.026885 8.819886 39 H 7.120630 9.728842 9.891918 5.845392 7.487188 40 H 4.918624 7.345955 8.076901 3.669664 5.634580 41 H 6.582320 4.511638 2.585811 2.263553 3.718124 42 H 8.834628 4.505935 2.589361 5.990215 6.015612 43 H 7.292468 2.556686 4.508712 5.761354 5.358217 44 H 4.094017 2.295704 6.139565 3.359636 2.079054 45 H 3.531383 3.836882 6.740413 2.705413 2.048342 46 H 4.207485 4.672276 5.544084 2.582967 5.136757 47 H 3.481229 4.401043 6.593437 3.918877 5.940890 48 H 4.619416 3.527805 4.881478 3.307970 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482086 6.443355 0.000000 9 N 9.226651 11.342765 7.628481 0.000000 10 C 1.319579 1.359508 5.770135 10.036244 0.000000 11 C 2.201611 1.320761 5.661946 11.376873 2.088952 12 C 2.435770 3.602661 3.348458 10.005696 3.475211 13 C 3.281135 4.363904 2.969617 10.015961 4.256209 14 C 4.615675 5.856867 2.477353 10.048671 5.712439 15 C 5.708991 6.853445 3.164229 10.350418 6.722954 16 C 4.749007 6.427867 1.301753 8.885606 6.008125 17 C 6.099312 8.074728 2.308079 7.753205 7.416372 18 C 5.304615 7.403422 1.381215 6.859983 6.612615 19 C 8.300390 10.467836 6.487942 1.157946 9.191725 20 C 5.693815 7.918952 2.466475 5.385839 6.928504 21 C 6.611544 8.855773 3.731812 4.830907 7.810687 22 C 7.333175 9.587406 4.877085 3.508290 8.431439 23 C 7.243627 9.466414 5.082412 2.596086 8.249698 24 C 6.415914 8.595147 4.250709 3.508462 7.417084 25 C 5.585067 7.778900 2.869290 4.832008 6.711837 26 C 3.966882 4.255787 4.433912 11.371276 4.564688 27 C 4.309433 4.309956 5.216099 11.583688 4.638576 28 C 5.373028 4.838834 6.564555 12.912246 5.451612 29 C 6.065396 5.296585 7.223299 13.976330 6.130106 30 C 5.827465 5.248685 6.683730 13.808648 6.073678 31 C 4.845496 4.745982 5.348106 12.568466 5.338811 32 H 2.099663 2.152073 6.403184 9.774144 1.080750 33 H 3.229925 2.150880 6.134323 12.304612 3.150092 34 H 3.217504 4.979459 1.976964 8.180752 4.341032 35 H 5.108581 6.100737 3.321219 10.943530 6.142663 36 H 6.975684 8.973539 3.350934 7.706432 8.281745 37 H 6.981967 9.175269 4.069052 5.637125 8.205597 38 H 8.167489 10.404940 5.836392 3.487778 9.238051 39 H 6.667264 8.741659 4.893228 3.488135 7.547817 40 H 5.161667 7.248633 2.520739 5.647754 6.258959 41 H 4.109471 4.393250 4.984462 10.807253 4.448867 42 H 7.001824 6.003182 8.298369 14.986529 6.937784 43 H 6.624268 5.926015 7.431452 14.701304 6.846807 44 H 3.264477 3.970734 4.034940 10.905965 4.128856 45 H 2.522231 4.196797 2.734172 9.136985 3.756748 46 H 5.583954 6.872678 2.968137 9.612544 6.585675 47 H 6.624211 7.853821 3.464337 10.531127 7.700267 48 H 6.029481 6.830850 4.169250 11.308411 6.893005 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340069 1.550130 0.000000 14 C 4.754890 2.547283 1.559952 0.000000 15 C 5.827475 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956877 2.518744 1.506673 2.483359 17 C 7.216365 4.762520 4.810452 3.914174 4.677901 18 C 6.681678 4.355877 4.268417 3.669687 4.344131 19 C 10.416631 8.933520 8.936511 8.922322 9.254532 20 C 7.409511 5.334398 5.286929 4.936465 5.475225 21 C 8.398683 6.367438 6.524049 6.143308 6.765017 22 C 9.285873 7.447329 7.593872 7.342759 7.879336 23 C 9.287217 7.636990 7.628062 7.536793 7.918069 24 C 8.404627 6.804765 6.607472 6.599830 6.859148 25 C 7.419927 5.607607 5.350507 5.236931 5.548526 26 C 3.205173 2.506618 1.523976 2.531176 3.006357 27 C 3.594055 3.568980 2.537009 3.623710 3.675213 28 C 4.222017 4.698986 3.806990 4.768802 4.683467 29 C 4.521128 5.054612 4.348157 5.121301 5.137054 30 C 4.212999 4.367993 3.843130 4.414477 4.679504 31 C 3.557292 3.090508 2.553811 3.112281 3.643272 32 H 3.132580 4.461150 5.181539 6.619170 7.568809 33 H 1.081515 2.856637 3.538444 4.810241 5.840289 34 H 4.351819 2.646197 1.931005 2.508569 3.070559 35 H 4.876034 2.762129 2.165293 1.092967 2.159861 36 H 8.138698 5.719007 5.868388 4.950106 5.679115 37 H 8.633884 6.514756 6.807176 6.304215 7.042341 38 H 10.124740 8.307035 8.553981 8.274178 8.860386 39 H 8.659735 7.269214 6.956582 7.080031 7.201781 40 H 6.866656 5.127150 4.638598 4.612632 4.771408 41 H 3.908499 3.821084 2.739792 3.875014 3.818865 42 H 5.344763 6.099647 5.431096 6.173065 6.106084 43 H 4.865546 5.044485 4.688204 5.085152 5.396691 44 H 2.735429 1.091195 2.189015 2.810150 4.234036 45 H 3.311899 1.091434 2.178565 2.765694 4.189236 46 H 6.002361 4.198432 2.770035 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788162 4.239753 2.812235 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024197 2.501918 3.721187 1.401069 22 C 5.973098 4.402237 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263911 1.438140 2.789753 24 C 5.539946 4.939428 3.765124 2.454939 2.421185 25 C 4.155741 3.758944 2.487256 3.722055 1.400473 26 C 3.861004 6.236257 5.758571 10.318908 6.777138 27 C 4.886595 7.252282 6.584914 10.595253 7.417064 28 C 6.136644 8.537550 7.934976 11.942426 8.798405 29 C 6.574807 8.974371 8.560385 12.966985 9.573350 30 C 5.854582 8.179592 7.946957 12.749743 9.092332 31 C 4.506718 6.814233 6.585724 11.490157 7.752052 32 H 6.804150 8.042621 7.147530 9.022900 7.256901 33 H 5.687864 7.593060 7.199476 11.312901 8.078848 34 H 2.488030 4.243597 3.227802 7.126640 3.828784 35 H 2.120851 4.259244 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818142 2.734785 2.724680 4.588539 2.160855 38 H 6.861839 5.068299 4.649363 2.673665 3.405600 39 H 6.185305 5.879676 4.636446 2.673585 3.405832 40 H 3.776385 4.027539 2.685848 4.597476 2.150748 41 H 4.924711 7.180031 6.336575 9.862510 6.983315 42 H 7.639926 10.041111 9.638479 13.991999 10.646735 43 H 6.488473 8.720473 8.631207 13.624332 9.850672 44 H 3.342555 5.069264 4.941288 9.816927 6.063094 45 H 2.572012 3.923560 3.506235 8.053298 4.429945 46 H 2.756917 4.791079 4.173843 8.553386 5.068236 47 H 2.695010 4.494728 4.395685 9.426622 5.580995 48 H 3.437687 5.711746 5.399019 10.228892 6.520746 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038033 9.086326 9.047952 7.954709 6.739822 27 C 8.738527 9.656443 9.421638 8.214851 7.122598 28 C 10.120443 11.042309 10.789786 9.564623 8.492881 29 C 10.854570 11.875519 11.751700 10.584807 9.432914 30 C 10.305524 11.423893 11.461387 10.390641 9.153060 31 C 8.942634 10.082180 10.175398 9.153646 7.886740 32 H 8.057334 8.513215 8.222674 7.434788 6.917482 33 H 9.090607 10.065540 10.130624 9.236285 8.169424 34 H 5.154204 6.040910 5.872246 4.756075 3.572914 35 H 6.798311 8.069826 8.394564 7.545696 6.169640 36 H 2.924810 4.245397 5.261253 5.280181 4.283847 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325996 9.129239 8.760776 7.498923 6.507938 42 H 11.933851 12.945190 12.795227 11.608950 10.477300 43 H 11.013726 12.184155 12.307327 11.285681 10.016073 44 H 7.009802 8.170623 8.489928 7.733024 6.498104 45 H 5.365342 6.456622 6.741991 6.029517 4.847053 46 H 6.425026 7.410666 7.279904 6.124868 4.893505 47 H 6.780320 7.933980 8.075655 7.110548 5.798310 48 H 7.825460 8.926265 8.915578 7.805012 6.523224 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532159 5.461992 6.242850 7.012799 7.067945 33 H 3.045926 3.541869 3.909881 3.885654 3.429394 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743143 4.022332 4.969867 5.021927 4.066187 36 H 7.287317 8.326280 9.605116 10.008577 9.167330 37 H 8.326593 9.165905 10.529919 11.147985 10.475214 38 H 10.060311 10.675447 12.061564 12.863400 12.365166 39 H 8.191155 8.269032 9.570619 10.685205 10.631344 40 H 5.930250 6.197211 7.547937 8.539876 8.353092 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991183 4.918371 4.970062 4.035704 45 H 3.457269 4.471155 5.688348 6.113937 5.417757 46 H 3.347301 3.693913 4.799854 5.516139 5.289573 47 H 4.007518 4.730845 5.656449 5.989888 5.435209 48 H 2.667808 3.178176 3.938529 4.280689 3.910532 31 32 33 34 35 31 C 0.000000 32 H 6.374530 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969848 4.927929 0.000000 35 H 2.796881 7.125157 4.719160 3.514308 0.000000 36 H 7.806044 8.863876 8.517240 5.284332 5.202042 37 H 9.093715 8.522255 9.255414 5.683259 6.805675 38 H 11.009821 9.281909 10.905743 7.064983 8.938920 39 H 9.467061 7.470105 9.522478 5.036787 8.088373 40 H 7.143090 6.523003 7.582698 2.782140 5.628255 41 H 3.371854 5.124205 4.131620 3.185920 4.516425 42 H 3.388285 7.770948 4.647668 6.937098 6.028657 43 H 2.134573 7.861032 3.941251 6.556686 4.534348 44 H 2.800196 5.165191 2.693351 3.631607 2.579421 45 H 4.099315 4.605138 3.798210 2.526675 3.094753 46 H 4.288237 7.320810 6.178277 2.622829 3.062951 47 H 4.441882 8.546473 6.759166 3.892467 2.514693 48 H 3.111377 7.776520 5.647439 3.724583 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304495 0.000000 38 H 4.709025 2.464097 0.000000 39 H 6.294607 4.960210 4.302439 0.000000 40 H 4.753928 4.298273 4.959765 2.479108 0.000000 41 H 8.256802 8.866037 10.171217 7.448393 5.535041 42 H 11.070791 12.231068 13.937422 11.670320 9.564929 43 H 9.656342 11.097736 13.092230 11.580619 9.260383 44 H 5.955199 7.009366 8.973251 8.261405 6.070400 45 H 4.829191 5.475298 7.278079 6.601190 4.538587 46 H 5.804313 6.860689 8.437847 6.352977 4.008939 47 H 5.388550 6.968604 8.867209 7.527302 5.132921 48 H 6.710733 8.105309 9.917951 8.070453 5.680407 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967396 4.507340 0.000000 45 H 4.552384 7.169372 6.067002 1.778024 0.000000 46 H 3.522399 6.479090 6.126371 4.755356 4.377982 47 H 4.895801 6.910309 6.019847 4.914841 4.848757 48 H 3.518339 5.183181 4.621498 4.442043 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865128481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000005 0.000017 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000023 0.000001 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2041 998. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000061 -0.000002913 -0.000001196 2 9 -0.000000996 -0.000001304 -0.000000271 3 9 0.000001003 0.000002816 0.000000871 4 8 0.000000419 0.000000848 0.000000249 5 7 -0.000001995 0.000000704 0.000000903 6 7 -0.000002061 0.000001443 0.000001116 7 7 -0.000002831 0.000002113 0.000001657 8 7 0.000000591 -0.000000853 -0.000000549 9 7 0.000001297 0.000001271 0.000000167 10 6 -0.000002579 0.000002207 0.000001607 11 6 -0.000002533 0.000001133 0.000001133 12 6 -0.000001341 -0.000000245 0.000000258 13 6 -0.000000109 -0.000000042 -0.000000012 14 6 0.000000544 -0.000001056 -0.000000589 15 6 0.000001794 -0.000000874 -0.000000851 16 6 0.000000440 -0.000001538 -0.000000712 17 6 0.000000143 -0.000002583 -0.000001092 18 6 0.000000453 -0.000001467 -0.000000752 19 6 0.000001078 0.000000841 -0.000000051 20 6 0.000000613 -0.000000885 -0.000000527 21 6 0.000000209 -0.000001419 -0.000000579 22 6 0.000000426 -0.000000875 -0.000000477 23 6 0.000000999 0.000000210 -0.000000139 24 6 0.000001365 0.000000760 -0.000000015 25 6 0.000001254 0.000000184 -0.000000264 26 6 -0.000000031 0.000000382 0.000000135 27 6 0.000000439 0.000001437 0.000000500 28 6 0.000000529 0.000001780 0.000000588 29 6 0.000000049 0.000001144 0.000000430 30 6 -0.000000474 0.000000076 0.000000176 31 6 -0.000000426 -0.000000315 0.000000012 32 1 -0.000002767 0.000002901 0.000001940 33 1 -0.000002562 0.000000798 0.000001004 34 1 0.000000498 0.000000544 0.000000076 35 1 0.000000117 -0.000001741 -0.000000731 36 1 0.000000043 -0.000003229 -0.000001322 37 1 -0.000000271 -0.000002222 -0.000000835 38 1 0.000000053 -0.000001242 -0.000000530 39 1 0.000001827 0.000001594 0.000000140 40 1 0.000001520 0.000000592 -0.000000184 41 1 0.000000838 0.000001979 0.000000573 42 1 0.000000102 0.000001444 0.000000555 43 1 -0.000000819 -0.000000480 0.000000024 44 1 -0.000001835 -0.000000889 0.000000138 45 1 -0.000001468 -0.000000569 0.000000168 46 1 0.000002229 -0.000000206 -0.000000690 47 1 0.000002255 -0.000001618 -0.000001275 48 1 0.000001909 -0.000000632 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000001227 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 0.000000033 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= 1.82D-12 DEPred=-4.62D-11 R=-3.93D-02 Trust test=-3.93D-02 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.63882866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.580940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962960 7.948325 6.665650 2 9 0 -2.010530 10.803484 2.889463 3 9 0 2.351591 9.527655 -0.056467 4 8 0 1.107008 8.410736 4.443507 5 7 0 1.133752 11.171698 5.057067 6 7 0 2.183341 10.902709 5.859228 7 7 0 2.699744 12.558023 4.411450 8 7 0 -0.483231 7.355957 6.490840 9 7 0 3.712835 4.223748 12.038455 10 6 0 3.095140 11.758161 5.437192 11 6 0 1.460165 12.154686 4.198907 12 6 0 -0.086820 10.393301 5.138226 13 6 0 -0.044895 9.172977 4.183262 14 6 0 -1.330327 8.308387 4.366554 15 6 0 -1.303928 7.079803 3.447393 16 6 0 -1.463450 7.861274 5.799185 17 6 0 -2.194612 7.256428 8.036316 18 6 0 -0.876039 7.013184 7.769888 19 6 0 2.938075 4.697188 11.319816 20 6 0 0.107406 6.424091 8.696803 21 6 0 -0.143043 6.371291 10.074294 22 6 0 0.779563 5.802824 10.938211 23 6 0 1.975699 5.284876 10.427235 24 6 0 2.242326 5.339641 9.054885 25 6 0 1.310067 5.907200 8.199054 26 6 0 0.061693 9.664239 2.744580 27 6 0 1.175941 9.352370 1.966554 28 6 0 1.266824 9.841263 0.672427 29 6 0 0.287972 10.639854 0.103563 30 6 0 -0.828560 10.956995 0.870741 31 6 0 -0.919291 10.467348 2.162870 32 1 0 4.076002 11.811334 5.887861 33 1 0 0.771398 12.538904 3.458874 34 1 0 0.972246 7.973968 5.304236 35 1 0 -2.195426 8.928848 4.119153 36 1 0 -2.751092 7.052154 8.938955 37 1 0 -1.057132 6.791679 10.479505 38 1 0 0.584311 5.765090 12.003825 39 1 0 3.171241 4.936903 8.667227 40 1 0 1.505674 5.947065 7.133790 41 1 0 1.965948 8.735304 2.374557 42 1 0 0.401515 11.001127 -0.911382 43 1 0 -1.627582 11.577893 0.483161 44 1 0 -0.935373 11.038203 4.904209 45 1 0 -0.170926 10.053453 6.171986 46 1 0 -0.416194 6.479057 3.655981 47 1 0 -2.191968 6.465898 3.611659 48 1 0 -1.283455 7.386413 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828939 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660084 4.226031 4.800651 0.000000 5 N 5.455339 3.836743 5.507652 2.828442 0.000000 6 N 5.988582 5.139835 6.075732 3.061485 1.348130 7 N 7.641789 5.251812 5.409863 4.442727 2.188846 8 N 2.555487 5.214211 7.457862 2.798748 4.385227 9 N 9.343754 12.639378 13.276729 9.055630 10.181624 10 C 7.261166 5.785343 5.975642 4.018126 2.082180 11 C 6.583489 3.947926 5.079777 3.768516 1.345083 12 C 4.072236 2.987615 5.803449 2.416283 1.449927 13 C 4.022080 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978252 5.882707 2.440696 3.840188 15 C 3.723426 3.830976 5.624218 2.928521 5.027618 16 C 1.734033 4.174012 7.184707 2.957537 4.272599 17 C 1.716917 6.253446 9.556127 5.014120 5.939973 18 C 2.539502 6.282674 8.831307 4.117091 5.356482 19 C 8.188612 11.525901 12.373245 8.026636 9.186778 20 C 3.984472 7.575614 9.554486 4.799634 6.069665 21 C 4.696575 8.646019 10.900373 6.117820 7.060218 22 C 6.071608 9.877933 11.714460 7.006398 7.971080 23 C 6.755281 10.156922 11.315939 6.806661 8.012631 24 C 6.293542 9.271073 10.028366 5.655562 7.157120 25 C 4.977578 7.949322 9.074474 4.518081 6.133361 26 C 5.240961 2.369173 3.620518 2.355908 2.961307 27 C 6.417426 3.620924 2.346378 2.650796 3.586503 28 C 7.575818 4.072120 1.344007 4.036458 4.583976 29 C 7.802171 3.615401 2.349706 4.947211 5.053257 30 C 6.869406 2.344325 3.607781 4.795260 4.628401 31 C 5.549513 1.353413 4.062899 3.679245 3.617662 32 H 8.066894 6.859448 6.597258 4.739742 3.123489 33 H 6.730695 3.327917 4.891037 4.257218 2.134192 34 H 4.164126 4.768043 5.749232 0.974567 3.211332 35 H 2.834639 2.249575 6.202398 3.358529 4.122316 36 H 2.452738 7.156624 10.634053 6.077807 6.865255 37 H 4.417635 8.637841 11.406650 6.613480 7.306667 38 H 6.770949 10.732670 12.756598 8.026896 8.819906 39 H 7.120632 9.728828 9.891899 5.845374 7.487142 40 H 4.918626 7.345938 8.076880 3.669637 5.634527 41 H 6.582321 4.511638 2.585811 2.263553 3.718121 42 H 8.834631 4.505934 2.589362 5.990215 6.015617 43 H 7.292473 2.556686 4.508712 5.761354 5.358225 44 H 4.094036 2.295704 6.139560 3.359636 2.079054 45 H 3.531391 3.836880 6.740414 2.705416 2.048341 46 H 4.207479 4.672272 5.544082 2.582968 5.136755 47 H 3.481218 4.401038 6.593438 3.918878 5.940890 48 H 4.619410 3.527798 4.881480 3.307972 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443343 0.000000 9 N 9.226631 11.342737 7.628482 0.000000 10 C 1.319579 1.359508 5.770122 10.036215 0.000000 11 C 2.201611 1.320761 5.661938 11.376854 2.088952 12 C 2.435769 3.602661 3.348456 10.005694 3.475211 13 C 3.281139 4.363903 2.969616 10.015960 4.256211 14 C 4.615674 5.856867 2.477354 10.048672 5.712439 15 C 5.708993 6.853443 3.164234 10.350425 6.722955 16 C 4.749002 6.427864 1.301753 8.885607 6.008120 17 C 6.099308 8.074731 2.308079 7.753205 7.416369 18 C 5.304605 7.403416 1.381216 6.859983 6.612604 19 C 8.300370 10.467810 6.487942 1.157947 9.191696 20 C 5.693800 7.918938 2.466475 5.385839 6.928486 21 C 6.611551 8.855783 3.731814 4.830907 7.810692 22 C 7.333178 9.587409 4.877087 3.508290 8.431438 23 C 7.243608 9.466391 5.082412 2.596086 8.249672 24 C 6.415874 8.595100 4.250708 3.508462 7.417034 25 C 5.585026 7.778855 2.869287 4.832008 6.711789 26 C 3.966892 4.255791 4.433911 11.371274 4.564698 27 C 4.309445 4.309954 5.216098 11.583686 4.638586 28 C 5.373042 4.838837 6.564554 12.912244 5.451625 29 C 6.065410 5.296595 7.223298 13.976328 6.130122 30 C 5.827478 5.248699 6.683730 13.808647 6.073694 31 C 4.845506 4.745994 5.348105 12.568465 5.338824 32 H 2.099663 2.152073 6.403169 9.774107 1.080750 33 H 3.229925 2.150881 6.134317 12.304596 3.150092 34 H 3.217498 4.979445 1.976962 8.180751 4.341022 35 H 5.108581 6.100741 3.321219 10.943530 6.142665 36 H 6.975682 8.973545 3.350934 7.706434 8.281744 37 H 6.981991 9.175300 4.069057 5.637124 8.205622 38 H 8.167503 10.404957 5.836395 3.487778 9.238064 39 H 6.667208 8.741591 4.893225 3.488136 7.547747 40 H 5.161604 7.248565 2.520734 5.647754 6.258888 41 H 4.109481 4.393241 4.984461 10.807250 4.448873 42 H 7.001839 6.003193 8.298369 14.986527 6.937802 43 H 6.624281 5.926032 7.431452 14.701303 6.846825 44 H 3.264475 3.970735 4.034943 10.905966 4.128855 45 H 2.522227 4.196797 2.734170 9.136987 3.756746 46 H 5.583958 6.872673 2.968143 9.612553 6.585675 47 H 6.624212 7.853820 3.464342 10.531135 7.700267 48 H 6.029486 6.830850 4.169254 11.308418 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754889 2.547284 1.559952 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518744 1.506673 2.483359 17 C 7.216373 4.762529 4.810455 3.914174 4.677898 18 C 6.681676 4.355881 4.268419 3.669688 4.344133 19 C 10.416614 8.933518 8.936510 8.922324 9.254539 20 C 7.409503 5.334399 5.286930 4.936466 5.475228 21 C 8.398697 6.367455 6.524058 6.143311 6.765017 22 C 9.285881 7.447343 7.593879 7.342762 7.879338 23 C 9.287202 7.636989 7.628062 7.536795 7.918075 24 C 8.404590 6.804749 6.607462 6.599829 6.859158 25 C 7.419891 5.607589 5.350496 5.236930 5.548535 26 C 3.205171 2.506617 1.523976 2.531176 3.006355 27 C 3.594046 3.568979 2.537009 3.623711 3.675213 28 C 4.222010 4.698985 3.806990 4.768803 4.683467 29 C 4.521129 5.054611 4.348157 5.121301 5.137052 30 C 4.213006 4.367993 3.843130 4.414477 4.679501 31 C 3.557299 3.090508 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181542 6.619170 7.568812 33 H 1.081515 2.856637 3.538437 4.810240 5.840282 34 H 4.351807 2.646195 1.931005 2.508570 3.070564 35 H 4.876038 2.762128 2.165293 1.092967 2.159861 36 H 8.138709 5.719016 5.868391 4.950106 5.679111 37 H 8.633918 6.514787 6.807194 6.304221 7.042338 38 H 10.124761 8.307057 8.553993 8.274183 8.860386 39 H 8.659680 7.269188 6.956565 7.080029 7.201793 40 H 6.866598 5.127116 4.638576 4.612627 4.771423 41 H 3.908484 3.821083 2.739792 3.875015 3.818867 42 H 5.344764 6.099646 5.431096 6.173065 6.106082 43 H 4.865557 5.044485 4.688204 5.085152 5.396687 44 H 2.735432 1.091195 2.189015 2.810153 4.234038 45 H 3.311900 1.091434 2.178566 2.765692 4.189236 46 H 6.002355 4.198433 2.770035 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239751 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774157 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861004 6.236260 5.758572 10.318907 6.777138 27 C 4.886595 7.252283 6.584915 10.595251 7.417064 28 C 6.136644 8.537551 7.934977 11.942424 8.798405 29 C 6.574808 8.974373 8.560386 12.966984 9.573350 30 C 5.854583 8.179595 7.946958 12.749741 9.092332 31 C 4.506719 6.814237 6.585725 11.490156 7.752052 32 H 6.804143 8.042613 7.147516 9.022865 7.256879 33 H 5.687866 7.593072 7.199478 11.312887 8.078844 34 H 2.488029 4.243597 3.227802 7.126639 3.828783 35 H 2.120851 4.259243 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818145 2.734781 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405601 39 H 6.185303 5.879679 4.636446 2.673585 3.405832 40 H 3.776382 4.027543 2.685849 4.597476 2.150748 41 H 4.924711 7.180031 6.336575 9.862508 6.983314 42 H 7.639927 10.041113 9.638479 13.991997 10.646735 43 H 6.488474 8.720477 8.631209 13.624331 9.850673 44 H 3.342563 5.069280 4.941297 9.816929 6.063100 45 H 2.572012 3.923568 3.506239 8.053299 4.429948 46 H 2.756918 4.791077 4.173845 8.553394 5.068241 47 H 2.695010 4.494723 4.395686 9.426630 5.580999 48 H 3.437686 5.711743 5.399020 10.228899 6.520749 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386967 0.000000 26 C 8.038042 9.086333 9.047951 7.954700 6.739811 27 C 8.738535 9.656450 9.421637 8.214840 7.122586 28 C 10.120451 11.042316 10.789785 9.564613 8.492870 29 C 10.854579 11.875526 11.751698 10.584797 9.432903 30 C 10.305533 11.423900 11.461387 10.390632 9.153050 31 C 8.942644 10.082187 10.175397 9.153637 7.886730 32 H 8.057334 8.513209 8.222642 7.434731 6.917428 33 H 9.090624 10.065551 10.130613 9.236252 8.169392 34 H 5.154211 6.040916 5.872244 4.756065 3.572902 35 H 6.798314 8.069829 8.394564 7.545694 6.169638 36 H 2.924806 4.245395 5.261254 5.280186 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129245 8.760774 7.498912 6.507926 42 H 11.933859 12.945197 12.795226 11.608940 10.477290 43 H 11.013736 12.184163 12.307326 11.285673 10.016064 44 H 7.009824 8.170641 8.489931 7.733013 6.498092 45 H 5.365362 6.456638 6.741993 6.029504 4.847037 46 H 6.425027 7.410669 7.279911 6.124881 4.893517 47 H 6.780316 7.933979 8.075663 7.110564 5.798325 48 H 7.825461 8.926267 8.915584 7.805021 6.523232 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532170 5.462006 6.242869 7.012820 7.067964 33 H 3.045915 3.541846 3.909859 3.885641 3.429392 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287320 8.326281 9.605117 10.008579 9.167334 37 H 8.326610 9.165920 10.529935 11.148001 10.475231 38 H 10.060323 10.675458 12.061575 12.863412 12.365179 39 H 8.191138 8.269014 9.570601 10.685188 10.631328 40 H 5.930229 6.197189 7.547916 8.539857 8.353073 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970056 4.035700 45 H 3.457269 4.471155 5.688348 6.113936 5.417755 46 H 3.347299 3.693912 4.799851 5.516135 5.289569 47 H 4.007517 4.730845 5.656449 5.989887 5.435206 48 H 2.667807 3.178178 3.938529 4.280687 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969839 4.927915 0.000000 35 H 2.796882 7.125158 4.719165 3.514308 0.000000 36 H 7.806048 8.863870 8.517256 5.284333 5.202041 37 H 9.093732 8.522277 9.255452 5.683273 6.805680 38 H 11.009834 9.281917 10.905767 7.064993 8.938923 39 H 9.467045 7.470025 9.522427 5.036771 8.088369 40 H 7.143071 6.522927 7.582645 2.782112 5.628250 41 H 3.371854 5.124216 4.131594 3.185921 4.516427 42 H 3.388285 7.770971 4.647656 6.937098 6.028659 43 H 2.134574 7.861052 3.941257 6.556686 4.534349 44 H 2.800192 5.165190 2.693355 3.631607 2.579424 45 H 4.099314 4.605135 3.798212 2.526676 3.094747 46 H 4.288234 7.320813 6.178266 2.622836 3.062951 47 H 4.441880 8.546474 6.759162 3.892471 2.514693 48 H 3.111372 7.776526 5.647430 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304483 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298273 4.959764 2.479107 0.000000 41 H 8.256802 8.866051 10.171228 7.448374 5.535018 42 H 11.070793 12.231084 13.937434 11.670302 9.564910 43 H 9.656347 11.097754 13.092243 11.580604 9.260365 44 H 5.955216 7.009402 8.973277 8.261384 6.070373 45 H 4.829200 5.475332 7.278103 6.601167 4.538555 46 H 5.804309 6.860687 8.437847 6.352993 4.008959 47 H 5.388543 6.968593 8.867203 7.527324 5.132947 48 H 6.710729 8.105308 9.917952 8.070464 5.680419 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485549 5.967390 4.507336 0.000000 45 H 4.552386 7.169371 6.067000 1.778024 0.000000 46 H 3.522399 6.479087 6.126366 4.755359 4.377985 47 H 4.895803 6.910308 6.019844 4.914844 4.848756 48 H 3.518343 5.183178 4.621492 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866074553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000010 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2773 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 -0.000002870 -0.000001206 2 9 -0.000001028 -0.000001293 -0.000000256 3 9 0.000000935 0.000002830 0.000000914 4 8 0.000000515 0.000000887 0.000000235 5 7 -0.000002288 0.000000857 0.000000775 6 7 -0.000001879 0.000001289 0.000001186 7 7 -0.000003059 0.000002064 0.000001719 8 7 0.000000619 -0.000000959 -0.000000503 9 7 0.000001238 0.000001287 0.000000114 10 6 -0.000002453 0.000002307 0.000001517 11 6 -0.000002462 0.000001117 0.000001163 12 6 -0.000001191 -0.000000309 0.000000157 13 6 -0.000000248 -0.000000109 0.000000216 14 6 0.000000733 -0.000000954 -0.000000546 15 6 0.000001701 -0.000000934 -0.000000847 16 6 0.000000239 -0.000001518 -0.000000688 17 6 0.000000203 -0.000002591 -0.000001094 18 6 0.000000468 -0.000001458 -0.000000728 19 6 0.000001369 0.000000682 0.000000215 20 6 0.000000565 -0.000000871 -0.000000464 21 6 0.000000242 -0.000001358 -0.000000718 22 6 0.000000191 -0.000000696 -0.000000439 23 6 0.000000928 0.000000244 -0.000000166 24 6 0.000001264 0.000000788 -0.000000390 25 6 0.000001266 0.000000105 -0.000000232 26 6 0.000000054 0.000000353 0.000000100 27 6 0.000000565 0.000001370 0.000000437 28 6 0.000000477 0.000001835 0.000000500 29 6 0.000000105 0.000001127 0.000000459 30 6 -0.000000400 0.000000046 0.000000154 31 6 -0.000000569 -0.000000194 -0.000000123 32 1 -0.000002755 0.000002878 0.000001962 33 1 -0.000002502 0.000000837 0.000001079 34 1 0.000000453 0.000000523 0.000000068 35 1 0.000000102 -0.000001725 -0.000000743 36 1 0.000000053 -0.000003237 -0.000001321 37 1 -0.000000218 -0.000002164 -0.000000806 38 1 0.000000097 -0.000001197 -0.000000469 39 1 0.000001855 0.000001502 0.000000152 40 1 0.000001514 0.000000527 -0.000000170 41 1 0.000000816 0.000001990 0.000000606 42 1 0.000000108 0.000001433 0.000000587 43 1 -0.000000841 -0.000000488 0.000000053 44 1 -0.000001872 -0.000000910 0.000000144 45 1 -0.000001485 -0.000000578 0.000000187 46 1 0.000002256 -0.000000190 -0.000000690 47 1 0.000002279 -0.000001618 -0.000001278 48 1 0.000001927 -0.000000655 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003237 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000082 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -1.82D-12 DEPred=-8.58D-12 R= 2.12D-01 Trust test= 2.12D-01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.41062414D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 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0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.527611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962948 7.948348 6.665654 2 9 0 -2.010525 10.803478 2.889463 3 9 0 2.351605 9.527666 -0.056459 4 8 0 1.107020 8.410742 4.443513 5 7 0 1.133733 11.171715 5.057067 6 7 0 2.183343 10.902728 5.859202 7 7 0 2.699691 12.558073 4.411442 8 7 0 -0.483229 7.355941 6.490835 9 7 0 3.712817 4.223714 12.038453 10 6 0 3.095120 11.758200 5.437161 11 6 0 1.460114 12.154722 4.198918 12 6 0 -0.086825 10.393296 5.138233 13 6 0 -0.044887 9.172975 4.183265 14 6 0 -1.330314 8.308376 4.366551 15 6 0 -1.303899 7.079789 3.447394 16 6 0 -1.463444 7.861268 5.799182 17 6 0 -2.194604 7.256447 8.036321 18 6 0 -0.876036 7.013183 7.769887 19 6 0 2.938060 4.697159 11.319815 20 6 0 0.107404 6.424082 8.696802 21 6 0 -0.143016 6.371344 10.074300 22 6 0 0.779586 5.802872 10.938218 23 6 0 1.975688 5.284855 10.427234 24 6 0 2.242287 5.339558 9.054875 25 6 0 1.310033 5.907123 8.199044 26 6 0 0.061702 9.664240 2.744584 27 6 0 1.175953 9.352375 1.966560 28 6 0 1.266836 9.841270 0.672433 29 6 0 0.287983 10.639859 0.103568 30 6 0 -0.828552 10.956995 0.870744 31 6 0 -0.919284 10.467346 2.162872 32 1 0 4.075991 11.811379 5.887812 33 1 0 0.771326 12.538945 3.458906 34 1 0 0.972253 7.973963 5.304236 35 1 0 -2.195416 8.928830 4.119141 36 1 0 -2.751082 7.052184 8.938963 37 1 0 -1.057078 6.791788 10.479516 38 1 0 0.584356 5.765186 12.003837 39 1 0 3.171177 4.936766 8.667212 40 1 0 1.505617 5.946942 7.133774 41 1 0 1.965961 8.735311 2.374565 42 1 0 0.401528 11.001133 -0.911376 43 1 0 -1.627575 11.577890 0.483165 44 1 0 -0.935391 11.038185 4.904223 45 1 0 -0.170920 10.053443 6.171992 46 1 0 -0.416162 6.479052 3.655991 47 1 0 -2.191935 6.465877 3.611658 48 1 0 -1.283422 7.386394 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828923 0.000000 3 F 8.713525 5.416118 0.000000 4 O 4.660081 4.226032 4.800652 0.000000 5 N 5.455313 3.836726 5.507655 2.828451 0.000000 6 N 5.988575 5.139818 6.075702 3.061477 1.348130 7 N 7.641762 5.251777 5.409868 4.442745 2.188846 8 N 2.555488 5.214214 7.457863 2.798754 4.385247 9 N 9.343752 12.639381 13.276735 9.055633 10.181657 10 C 7.261154 5.785315 5.975614 4.018128 2.082181 11 C 6.583453 3.947895 5.079804 3.768540 1.345083 12 C 4.072207 2.987614 5.803454 2.416282 1.449926 13 C 4.022070 2.862900 4.883056 1.405567 2.479443 14 C 2.842708 2.978256 5.882704 2.440697 3.840189 15 C 3.723444 3.830988 5.624215 2.928518 5.027619 16 C 1.734032 4.174010 7.184707 2.957540 4.272601 17 C 1.716917 6.253435 9.556125 5.014118 5.939958 18 C 2.539501 6.282670 8.831307 4.117092 5.356487 19 C 8.188610 11.525904 12.373251 8.026639 9.186810 20 C 3.984471 7.575613 9.554488 4.799637 6.069681 21 C 4.696575 8.645998 10.900357 6.117801 7.060189 22 C 6.071608 9.877916 11.714446 7.006382 7.971062 23 C 6.755280 10.156923 11.315943 6.806664 8.012659 24 C 6.293539 9.271092 10.028390 5.655587 7.157194 25 C 4.977575 7.949343 9.074499 4.518112 6.133435 26 C 5.240953 2.369173 3.620518 2.355909 2.961302 27 C 6.417420 3.620925 2.346378 2.650797 3.586505 28 C 7.575812 4.072120 1.344007 4.036459 4.583974 29 C 7.802163 3.615401 2.349706 4.947212 5.053248 30 C 6.869395 2.344324 3.607781 4.795260 4.628387 31 C 5.549501 1.353413 4.062898 3.679246 3.617649 32 H 8.066890 6.859420 6.597212 4.739738 3.123490 33 H 6.730648 3.327884 4.891102 4.257253 2.134192 34 H 4.164124 4.768045 5.749231 0.974567 3.211353 35 H 2.834639 2.249577 6.202390 3.358529 4.122314 36 H 2.452740 7.156611 10.634051 6.077804 6.865234 37 H 4.417637 8.637801 11.406617 6.613445 7.306597 38 H 6.770950 10.732642 12.756574 8.026870 8.819863 39 H 7.120629 9.728861 9.891941 5.845416 7.487250 40 H 4.918621 7.345977 8.076926 3.669700 5.634649 41 H 6.582317 4.511638 2.585812 2.263553 3.718130 42 H 8.834624 4.505935 2.589361 5.990216 6.015608 43 H 7.292460 2.556685 4.508712 5.761354 5.358207 44 H 4.093986 2.295705 6.139574 3.359635 2.079053 45 H 3.531367 3.836886 6.740413 2.705409 2.048342 46 H 4.207496 4.672282 5.544083 2.582964 5.136757 47 H 3.481246 4.401052 6.593434 3.918875 5.940891 48 H 4.619427 3.527816 4.881475 3.307968 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482105 6.443371 0.000000 9 N 9.226682 11.342806 7.628480 0.000000 10 C 1.319579 1.359508 5.770155 10.036288 0.000000 11 C 2.201611 1.320761 5.661958 11.376901 2.088952 12 C 2.435770 3.602660 3.348461 10.005701 3.475211 13 C 3.281130 4.363904 2.969619 10.015963 4.256206 14 C 4.615675 5.856866 2.477352 10.048668 5.712439 15 C 5.708987 6.853446 3.164220 10.350406 6.722951 16 C 4.749014 6.427869 1.301754 8.885606 6.008131 17 C 6.099313 8.074720 2.308080 7.753204 7.416373 18 C 5.304628 7.403431 1.381215 6.859983 6.612630 19 C 8.300420 10.467874 6.487941 1.157946 9.191766 20 C 5.693835 7.918971 2.466475 5.385839 6.928529 21 C 6.611538 8.855764 3.731809 4.830907 7.810685 22 C 7.333176 9.587406 4.877083 3.508291 8.431444 23 C 7.243655 9.466448 5.082411 2.596087 8.249736 24 C 6.415970 8.595211 4.250710 3.508462 7.417152 25 C 5.585123 7.778959 2.869292 4.832008 6.711902 26 C 3.966870 4.255781 4.433913 11.371278 4.564676 27 C 4.309419 4.309957 5.216100 11.583690 4.638564 28 C 5.373011 4.838831 6.564556 12.912249 5.451594 29 C 6.065378 5.296571 7.223300 13.976333 6.130083 30 C 5.827449 5.248666 6.683731 13.808651 6.073656 31 C 4.845483 4.745966 5.348107 12.568469 5.338793 32 H 2.099662 2.152073 6.403206 9.774198 1.080750 33 H 3.229926 2.150880 6.134333 12.304636 3.150091 34 H 3.217513 4.979477 1.976966 8.180754 4.341046 35 H 5.108582 6.100731 3.321220 10.943530 6.142661 36 H 6.975684 8.973527 3.350934 7.706430 8.281744 37 H 6.981937 9.175231 4.069047 5.637126 8.205567 38 H 8.167474 10.404923 5.836389 3.487779 9.238040 39 H 6.667341 8.741750 4.893231 3.488135 7.547912 40 H 5.161750 7.248721 2.520745 5.647754 6.259052 41 H 4.109458 4.393260 4.984463 10.807255 4.448860 42 H 7.001805 6.003167 8.298370 14.986531 6.937760 43 H 6.624252 5.925990 7.431453 14.701306 6.846784 44 H 3.264480 3.970732 4.034936 10.905965 4.128857 45 H 2.522236 4.196798 2.734176 9.136986 3.756752 46 H 5.583948 6.872681 2.968126 9.612528 6.585672 47 H 6.624209 7.853821 3.464325 10.531110 7.700265 48 H 6.029475 6.830850 4.169243 11.308398 6.892999 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340073 1.550130 0.000000 14 C 4.754889 2.547282 1.559951 0.000000 15 C 5.827478 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956873 2.518743 1.506673 2.483359 17 C 7.216351 4.762506 4.810447 3.914175 4.677906 18 C 6.681680 4.355872 4.268416 3.669686 4.344128 19 C 10.416657 8.933524 8.936512 8.922320 9.254521 20 C 7.409522 5.334397 5.286929 4.936464 5.475217 21 C 8.398667 6.367418 6.524037 6.143303 6.765014 22 C 9.285865 7.447314 7.593862 7.342754 7.879331 23 C 9.287239 7.636993 7.628063 7.536791 7.918058 24 C 8.404676 6.804786 6.607484 6.599830 6.859131 25 C 7.419975 5.607630 5.350521 5.236932 5.548510 26 C 3.205175 2.506619 1.523977 2.531176 3.006359 27 C 3.594068 3.568982 2.537009 3.623708 3.675212 28 C 4.222027 4.698989 3.806991 4.768800 4.683467 29 C 4.521127 5.054614 4.348158 5.121300 5.137057 30 C 4.212990 4.367995 3.843131 4.414477 4.679509 31 C 3.557282 3.090509 2.553812 3.112281 3.643277 32 H 3.132580 4.461150 5.181533 6.619169 7.568804 33 H 1.081515 2.856637 3.538454 4.810242 5.840298 34 H 4.351837 2.646200 1.931005 2.508566 3.070550 35 H 4.876028 2.762131 2.165293 1.092967 2.159861 36 H 8.138679 5.718990 5.868383 4.950107 5.679122 37 H 8.633842 6.514718 6.807155 6.304208 7.042343 38 H 10.124717 8.307010 8.553966 8.274173 8.860384 39 H 8.659809 7.269249 6.956603 7.080033 7.201761 40 H 6.866731 5.127194 4.638627 4.612635 4.771386 41 H 3.908518 3.821086 2.739791 3.875011 3.818861 42 H 5.344762 6.099649 5.431097 6.173064 6.106087 43 H 4.865530 5.044486 4.688204 5.085152 5.396697 44 H 2.735426 1.091195 2.189014 2.810144 4.234034 45 H 3.311898 1.091435 2.178564 2.765696 4.189235 46 H 6.002367 4.198429 2.770034 2.164948 1.092005 47 H 6.785668 4.710258 3.502132 2.169575 1.092006 48 H 5.788167 4.239755 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608747 5.702041 0.000000 20 C 3.595729 2.535411 1.474233 4.227892 0.000000 21 C 4.715934 3.024199 2.501917 3.721187 1.401068 22 C 5.973095 4.402238 3.774156 2.455041 2.421090 23 C 6.315410 5.195669 4.263911 1.438140 2.789753 24 C 5.539946 4.939425 3.765123 2.454939 2.421185 25 C 4.155743 3.758941 2.487256 3.722055 1.400474 26 C 3.861003 6.236253 5.758570 10.318910 6.777138 27 C 4.886595 7.252280 6.584914 10.595255 7.417065 28 C 6.136644 8.537547 7.934975 11.942429 8.798406 29 C 6.574806 8.974367 8.560384 12.966988 9.573351 30 C 5.854581 8.179587 7.946955 12.749745 9.092331 31 C 4.506717 6.814228 6.585722 11.490159 7.752052 32 H 6.804158 8.042627 7.147549 9.022952 7.256932 33 H 5.687860 7.593040 7.199473 11.312923 8.078855 34 H 2.488030 4.243595 3.227802 7.126642 3.828785 35 H 2.120851 4.259244 4.328790 9.803536 5.703659 36 H 3.488675 1.079887 2.209991 6.601585 2.936681 37 H 4.818137 2.734790 2.724679 4.588540 2.160855 38 H 6.861836 5.068301 4.649363 2.673666 3.405600 39 H 6.185307 5.879673 4.636446 2.673585 3.405832 40 H 3.776388 4.027534 2.685848 4.597476 2.150748 41 H 4.924711 7.180029 6.336575 9.862512 6.983315 42 H 7.639925 10.041108 9.638477 13.992002 10.646736 43 H 6.488471 8.720467 8.631205 13.624334 9.850671 44 H 3.342543 5.069239 4.941275 9.816926 6.063086 45 H 2.572010 3.923545 3.506229 8.053298 4.429942 46 H 2.756917 4.791085 4.173838 8.553371 5.068227 47 H 2.695010 4.494736 4.395680 9.426606 5.580985 48 H 3.437687 5.711751 5.399016 10.228880 6.520739 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417321 2.792009 2.407311 1.386966 0.000000 26 C 8.038022 9.086317 9.047953 7.954722 6.739836 27 C 8.738517 9.656435 9.421640 8.214864 7.122612 28 C 10.120433 11.042301 10.789789 9.564636 8.492894 29 C 10.854560 11.875511 11.751702 10.584819 9.432926 30 C 10.305513 11.423884 11.461389 10.390652 9.153072 31 C 8.942623 10.082171 10.175400 9.153658 7.886752 32 H 8.057337 8.513228 8.222721 7.434866 6.917554 33 H 9.090587 10.065529 10.130642 9.236330 8.169466 34 H 5.154195 6.040903 5.872248 4.756088 3.572931 35 H 6.798308 8.069824 8.394564 7.545698 6.169643 36 H 2.924814 4.245399 5.261250 5.280176 4.283842 37 H 1.084657 2.135813 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155931 1.084140 2.150496 40 H 3.397764 3.875780 3.392079 2.145280 1.083807 41 H 8.325986 9.129230 8.760778 7.498937 6.507953 42 H 11.933840 12.945181 12.795229 11.608962 10.477312 43 H 11.013715 12.184145 12.307328 11.285692 10.016084 44 H 7.009775 8.170602 8.489925 7.733039 6.498120 45 H 5.365318 6.456603 6.741991 6.029536 4.847074 46 H 6.425022 7.410659 7.279889 6.124847 4.893484 47 H 6.780320 7.933977 8.075641 7.110523 5.798284 48 H 7.825457 8.926260 8.915568 7.804997 6.523210 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386378 0.000000 29 C 2.824535 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384768 32 H 5.532142 5.461972 6.242825 7.012770 7.067919 33 H 3.045941 3.541900 3.909912 3.885672 3.429396 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743140 4.022328 4.969862 5.021923 4.066184 36 H 7.287313 8.326277 9.605113 10.008573 9.167325 37 H 8.326573 9.165885 10.529900 11.147965 10.475193 38 H 10.060296 10.675432 12.061549 12.863385 12.365151 39 H 8.191176 8.269055 9.570641 10.685227 10.631364 40 H 5.930277 6.197238 7.547963 8.539900 8.353115 41 H 2.150819 1.082288 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145341 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746991 3.991190 4.918379 4.970070 4.035711 45 H 3.457270 4.471154 5.688348 6.113938 5.417759 46 H 3.347303 3.693913 4.799855 5.516143 5.289578 47 H 4.007520 4.730843 5.656449 5.989892 5.435215 48 H 2.667812 3.178175 3.938528 4.280694 3.910540 31 32 33 34 35 31 C 0.000000 32 H 6.374510 0.000000 33 H 2.971429 4.165302 0.000000 34 H 4.434303 4.969860 4.927949 0.000000 35 H 2.796879 7.125155 4.719153 3.514307 0.000000 36 H 7.806038 8.863881 8.517214 5.284330 5.202043 37 H 9.093694 8.522231 9.255368 5.683242 6.805669 38 H 11.009807 9.281903 10.905715 7.064971 8.938916 39 H 9.467081 7.470212 9.522546 5.036809 8.088378 40 H 7.143113 6.523103 7.582767 2.782176 5.628261 41 H 3.371854 5.124190 4.131656 3.185919 4.516421 42 H 3.388285 7.770916 4.647686 6.937097 6.028653 43 H 2.134573 7.861005 3.941242 6.556686 4.534345 44 H 2.800201 5.165193 2.693345 3.631607 2.579418 45 H 4.099318 4.605143 3.798208 2.526674 3.094760 46 H 4.288242 7.320804 6.178291 2.622817 3.062951 47 H 4.441888 8.546470 6.759172 3.892458 2.514695 48 H 3.111385 7.776510 5.647453 3.724574 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304508 0.000000 38 H 4.709030 2.464097 0.000000 39 H 6.294600 4.960211 4.302440 0.000000 40 H 4.753920 4.298273 4.959765 2.479108 0.000000 41 H 8.256800 8.866018 10.171203 7.448416 5.535070 42 H 11.070787 12.231048 13.937407 11.670341 9.564952 43 H 9.656336 11.097715 13.092214 11.580639 9.260404 44 H 5.955171 7.009321 8.973219 8.261434 6.070434 45 H 4.829174 5.475256 7.278050 6.601221 4.538629 46 H 5.804320 6.860690 8.437843 6.352951 4.008909 47 H 5.388561 6.968615 8.867212 7.527269 5.132883 48 H 6.710740 8.105310 9.917948 8.070435 5.680388 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528765 0.000000 44 H 4.485559 5.967405 4.507345 0.000000 45 H 4.552382 7.169373 6.067004 1.778024 0.000000 46 H 3.522395 6.479095 6.126377 4.755352 4.377976 47 H 4.895797 6.910313 6.019854 4.914837 4.848757 48 H 3.518334 5.183185 4.621508 4.442046 4.752332 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358670 0.0722452 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864330837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000016 0.000012 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2916 914. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 -0.000002924 -0.000001197 2 9 -0.000000898 -0.000001357 -0.000000285 3 9 0.000001090 0.000002802 0.000000832 4 8 0.000000278 0.000000764 0.000000189 5 7 -0.000001459 0.000000559 0.000000930 6 7 -0.000002288 0.000001494 0.000000971 7 7 -0.000002643 0.000002253 0.000001558 8 7 0.000000536 -0.000000802 -0.000000515 9 7 0.000001339 0.000001238 0.000000213 10 6 -0.000002768 0.000002057 0.000001768 11 6 -0.000002528 0.000001260 0.000001160 12 6 -0.000001743 -0.000000188 0.000000465 13 6 0.000000128 0.000000146 -0.000000298 14 6 0.000000147 -0.000001371 -0.000000661 15 6 0.000002007 -0.000000762 -0.000000861 16 6 0.000000753 -0.000001496 -0.000000819 17 6 0.000000164 -0.000002561 -0.000001105 18 6 0.000000462 -0.000001501 -0.000000713 19 6 0.000001060 0.000000857 -0.000000057 20 6 0.000000728 -0.000000925 -0.000000642 21 6 0.000000172 -0.000001388 -0.000000583 22 6 0.000000552 -0.000000975 -0.000000382 23 6 0.000000913 0.000000272 -0.000000306 24 6 0.000001577 0.000000642 0.000000248 25 6 0.000000975 0.000000331 -0.000000261 26 6 -0.000000164 0.000000396 0.000000292 27 6 0.000000389 0.000001547 0.000000425 28 6 0.000000546 0.000001721 0.000000749 29 6 -0.000000020 0.000001125 0.000000446 30 6 -0.000000498 0.000000106 0.000000110 31 6 -0.000000393 -0.000000396 0.000000246 32 1 -0.000002793 0.000002940 0.000001901 33 1 -0.000002653 0.000000698 0.000000934 34 1 0.000000555 0.000000561 0.000000151 35 1 0.000000132 -0.000001731 -0.000000731 36 1 0.000000020 -0.000003198 -0.000001344 37 1 -0.000000272 -0.000002267 -0.000000866 38 1 0.000000064 -0.000001265 -0.000000566 39 1 0.000001777 0.000001627 0.000000145 40 1 0.000001510 0.000000610 -0.000000183 41 1 0.000000878 0.000001958 0.000000539 42 1 0.000000078 0.000001460 0.000000530 43 1 -0.000000779 -0.000000481 -0.000000017 44 1 -0.000001752 -0.000000872 0.000000108 45 1 -0.000001408 -0.000000538 0.000000139 46 1 0.000002173 -0.000000238 -0.000000689 47 1 0.000002197 -0.000001613 -0.000001265 48 1 0.000001875 -0.000000573 -0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003198 RMS 0.000001233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000087 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 2.86D-11 DEPred=-4.53D-11 R=-6.33D-01 Trust test=-6.33D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.35460268D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023887D-03 Quartic linear search produced a step of -0.70431. Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 -0.00000 0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 0.00000 -0.00000 2.11178 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 -0.00000 0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 0.00000 1.90217 A17 1.85986 0.00000 -0.00000 0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 -0.00000 0.00000 -0.00000 1.93156 A23 1.86741 0.00000 -0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 -0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 -0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90977 0.00000 -0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 -0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 -0.00000 0.00000 1.91772 A34 1.92409 -0.00000 -0.00000 0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 0.00000 1.89915 A38 1.89378 0.00000 -0.00000 0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10938 -0.00000 -0.00000 0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 -0.00000 0.00000 2.24758 A45 1.99394 -0.00000 -0.00000 0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 -0.00000 0.00000 2.09080 A50 2.08178 -0.00000 -0.00000 0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 -0.00000 0.00000 2.08632 A55 2.10268 0.00000 -0.00000 0.00000 -0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 -0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 -0.00000 0.00000 2.09380 A62 2.10284 -0.00000 -0.00000 0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 -0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 -0.00000 -0.00000 0.00000 0.00000 2.12952 A68 2.04664 0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 -0.00000 0.00000 2.09496 A71 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 -0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 -0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 0.00000 0.00000 -0.00000 0.00000 2.09771 A77 2.12317 -0.00000 -0.00000 0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 -0.00000 0.00000 -0.00000 2.07887 A79 2.12367 -0.00000 -0.00000 0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 -0.00000 0.00000 2.08065 A81 2.07847 -0.00000 -0.00000 0.00000 -0.00000 2.07847 A82 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 -0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 -0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 -0.00000 0.00000 0.00000 -0.00026 D2 3.12093 -0.00000 -0.00001 0.00000 -0.00000 3.12093 D3 0.00716 0.00000 -0.00000 -0.00000 -0.00000 0.00716 D4 -3.11269 0.00000 -0.00000 -0.00000 -0.00000 -3.11270 D5 1.23920 0.00000 -0.00001 -0.00000 -0.00001 1.23919 D6 -0.88043 -0.00000 -0.00001 -0.00000 -0.00001 -0.88044 D7 -2.97871 -0.00000 -0.00001 -0.00000 -0.00001 -2.97872 D8 0.00615 0.00000 -0.00000 -0.00000 -0.00000 0.00615 D9 3.08485 0.00000 0.00000 0.00000 0.00000 3.08486 D10 -0.00736 0.00000 0.00000 -0.00000 0.00000 -0.00736 D11 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D12 -3.07935 -0.00000 -0.00000 -0.00000 -0.00000 -3.07936 D13 0.07108 -0.00000 -0.00001 -0.00000 -0.00001 0.07107 D14 -1.57111 -0.00000 -0.00002 -0.00000 -0.00002 -1.57113 D15 2.57390 -0.00000 -0.00002 -0.00000 -0.00002 2.57388 D16 0.52133 -0.00000 -0.00002 -0.00000 -0.00002 0.52131 D17 1.49401 -0.00000 -0.00001 -0.00000 -0.00001 1.49400 D18 -0.64417 -0.00000 -0.00001 -0.00000 -0.00001 -0.64418 D19 -2.69673 -0.00000 -0.00001 -0.00000 -0.00001 -2.69675 D20 -0.00317 -0.00000 -0.00000 0.00000 -0.00000 -0.00317 D21 3.13163 -0.00000 0.00000 -0.00000 0.00000 3.13163 D22 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D23 -3.13572 0.00000 -0.00000 -0.00000 -0.00000 -3.13572 D24 0.00498 -0.00000 -0.00000 0.00000 -0.00000 0.00498 D25 3.13729 0.00000 0.00000 -0.00000 0.00000 3.13729 D26 -0.00672 0.00000 0.00000 -0.00000 0.00000 -0.00672 D27 -3.12764 0.00000 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D100 0.00420 -0.00000 0.00000 -0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02612 D103 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 -0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 -0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 -0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 0.00000 -0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.797992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962957 7.948329 6.665650 2 9 0 -2.010532 10.803480 2.889461 3 9 0 2.351595 9.527664 -0.056465 4 8 0 1.107009 8.410735 4.443505 5 7 0 1.133747 11.171696 5.057072 6 7 0 2.183336 10.902706 5.859231 7 7 0 2.699736 12.558026 4.411461 8 7 0 -0.483231 7.355951 6.490836 9 7 0 3.712835 4.223749 12.038455 10 6 0 3.095134 11.758160 5.437199 11 6 0 1.460158 12.154689 4.198917 12 6 0 -0.086824 10.393296 5.138227 13 6 0 -0.044895 9.172974 4.183260 14 6 0 -1.330326 8.308382 4.366551 15 6 0 -1.303924 7.079798 3.447389 16 6 0 -1.463450 7.861270 5.799181 17 6 0 -2.194609 7.256434 8.036316 18 6 0 -0.876037 7.013184 7.769886 19 6 0 2.938075 4.697189 11.319815 20 6 0 0.107407 6.424091 8.696801 21 6 0 -0.143033 6.371312 10.074294 22 6 0 0.779573 5.802846 10.938212 23 6 0 1.975699 5.284877 10.427234 24 6 0 2.242316 5.339621 9.054881 25 6 0 1.310058 5.907180 8.199049 26 6 0 0.061694 9.664238 2.744579 27 6 0 1.175943 9.352373 1.966554 28 6 0 1.266827 9.841269 0.672428 29 6 0 0.287974 10.639859 0.103564 30 6 0 -0.828559 10.956997 0.870741 31 6 0 -0.919292 10.467347 2.162869 32 1 0 4.075996 11.811333 5.887868 33 1 0 0.771390 12.538910 3.458885 34 1 0 0.972247 7.973965 5.304233 35 1 0 -2.195426 8.928842 4.119149 36 1 0 -2.751087 7.052165 8.938958 37 1 0 -1.057113 6.791717 10.479507 38 1 0 0.584329 5.765129 12.003828 39 1 0 3.171224 4.936866 8.667221 40 1 0 1.505657 5.947029 7.133783 41 1 0 1.965951 8.735308 2.374558 42 1 0 0.401519 11.001134 -0.911380 43 1 0 -1.627582 11.577893 0.483162 44 1 0 -0.935378 11.038198 4.904209 45 1 0 -0.170932 10.053446 6.171986 46 1 0 -0.416190 6.479054 3.655978 47 1 0 -2.191963 6.465892 3.611654 48 1 0 -1.283451 7.386408 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828934 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660083 4.226031 4.800651 0.000000 5 N 5.455328 3.836744 5.507654 2.828442 0.000000 6 N 5.988572 5.139836 6.075731 3.061483 1.348130 7 N 7.641778 5.251813 5.409866 4.442727 2.188846 8 N 2.555487 5.214212 7.457863 2.798749 4.385226 9 N 9.343753 12.639378 13.276730 9.055630 10.181619 10 C 7.261155 5.785343 5.975642 4.018124 2.082180 11 C 6.583478 3.947927 5.079782 3.768518 1.345083 12 C 4.072226 2.987616 5.803449 2.416283 1.449926 13 C 4.022077 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882708 2.440696 3.840188 15 C 3.723431 3.830977 5.624221 2.928521 5.027618 16 C 1.734033 4.174012 7.184708 2.957538 4.272597 17 C 1.716917 6.253442 9.556127 5.014119 5.939960 18 C 2.539502 6.282672 8.831307 4.117090 5.356474 19 C 8.188611 11.525900 12.373245 8.026635 9.186773 20 C 3.984471 7.575613 9.554486 4.799634 6.069659 21 C 4.696575 8.646011 10.900367 6.117813 7.060197 22 C 6.071608 9.877926 11.714454 7.006392 7.971060 23 C 6.755281 10.156921 11.315939 6.806660 8.012625 24 C 6.293541 9.271078 10.028373 5.655568 7.157130 25 C 4.977577 7.949327 9.074481 4.518089 6.133371 26 C 5.240959 2.369173 3.620518 2.355908 2.961309 27 C 6.417425 3.620924 2.346378 2.650796 3.586505 28 C 7.575817 4.072120 1.344007 4.036458 4.583977 29 C 7.802170 3.615401 2.349706 4.947211 5.053259 30 C 6.869404 2.344325 3.607781 4.795260 4.628402 31 C 5.549510 1.353413 4.062899 3.679245 3.617663 32 H 8.066883 6.859448 6.597256 4.739740 3.123490 33 H 6.730685 3.327919 4.891046 4.257222 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211332 35 H 2.834639 2.249575 6.202398 3.358529 4.122315 36 H 2.452739 7.156619 10.634053 6.077805 6.865240 37 H 4.417635 8.637827 11.406638 6.613468 7.306633 38 H 6.770949 10.732659 12.756589 8.026887 8.819878 39 H 7.120631 9.728837 9.891912 5.845386 7.487163 40 H 4.918624 7.345950 8.076894 3.669655 5.634554 41 H 6.582321 4.511638 2.585811 2.263553 3.718122 42 H 8.834631 4.505934 2.589361 5.990215 6.015619 43 H 7.292470 2.556686 4.508712 5.761354 5.358226 44 H 4.094025 2.295704 6.139559 3.359636 2.079054 45 H 3.531377 3.836879 6.740414 2.705417 2.048342 46 H 4.207484 4.672273 5.544085 2.582968 5.136756 47 H 3.481227 4.401040 6.593441 3.918878 5.940890 48 H 4.619415 3.527800 4.881483 3.307972 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482073 6.443342 0.000000 9 N 9.226626 11.342732 7.628482 0.000000 10 C 1.319579 1.359508 5.770120 10.036209 0.000000 11 C 2.201611 1.320761 5.661938 11.376850 2.088952 12 C 2.435770 3.602660 3.348456 10.005691 3.475211 13 C 3.281138 4.363903 2.969616 10.015959 4.256210 14 C 4.615673 5.856867 2.477354 10.048672 5.712438 15 C 5.708992 6.853445 3.164232 10.350425 6.722955 16 C 4.748999 6.427862 1.301753 8.885607 6.008117 17 C 6.099295 8.074718 2.308079 7.753205 7.416356 18 C 5.304597 7.403408 1.381215 6.859983 6.612596 19 C 8.300365 10.467804 6.487942 1.157946 9.191690 20 C 5.693792 7.918931 2.466475 5.385839 6.928478 21 C 6.611526 8.855758 3.731812 4.830907 7.810667 22 C 7.333155 9.587385 4.877086 3.508291 8.431414 23 C 7.243601 9.466385 5.082412 2.596087 8.249666 24 C 6.415884 8.595112 4.250708 3.508462 7.417046 25 C 5.585037 7.778868 2.869289 4.832009 6.711802 26 C 3.966891 4.255793 4.433911 11.371274 4.564698 27 C 4.309444 4.309957 5.216098 11.583686 4.638586 28 C 5.373041 4.838840 6.564555 12.912244 5.451625 29 C 6.065410 5.296597 7.223299 13.976328 6.130122 30 C 5.827478 5.248701 6.683730 13.808646 6.073694 31 C 4.845507 4.745995 5.348105 12.568465 5.338824 32 H 2.099663 2.152073 6.403167 9.774100 1.080750 33 H 3.229925 2.150880 6.134318 12.304593 3.150092 34 H 3.217496 4.979445 1.976963 8.180751 4.341021 35 H 5.108579 6.100740 3.321219 10.943530 6.142663 36 H 6.975666 8.973528 3.350934 7.706433 8.281727 37 H 6.981955 9.175261 4.069054 5.637125 8.205583 38 H 8.167472 10.404924 5.836393 3.487778 9.238029 39 H 6.667231 8.741618 4.893227 3.488136 7.547774 40 H 5.161634 7.248596 2.520738 5.647754 6.258920 41 H 4.109479 4.393244 4.984462 10.807251 4.448872 42 H 7.001838 6.003195 8.298370 14.986526 6.937802 43 H 6.624281 5.926034 7.431452 14.701302 6.846825 44 H 3.264476 3.970734 4.034943 10.905964 4.128855 45 H 2.522229 4.196797 2.734169 9.136984 3.756747 46 H 5.583955 6.872674 2.968141 9.612552 6.585674 47 H 6.624210 7.853821 3.464340 10.531135 7.700266 48 H 6.029486 6.830853 4.169253 11.308417 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550131 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827474 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956876 2.518744 1.506673 2.483359 17 C 7.216360 4.762519 4.810451 3.914174 4.677903 18 C 6.681669 4.355875 4.268416 3.669688 4.344135 19 C 10.416609 8.933515 8.936509 8.922323 9.254538 20 C 7.409497 5.334394 5.286928 4.936466 5.475229 21 C 8.398674 6.367439 6.524050 6.143309 6.765020 22 C 9.285860 7.447329 7.593872 7.342760 7.879340 23 C 9.287197 7.636985 7.628061 7.536794 7.918074 24 C 8.404600 6.804756 6.607467 6.599830 6.859155 25 C 7.419903 5.607598 5.350502 5.236931 5.548532 26 C 3.205174 2.506617 1.523976 2.531177 3.006357 27 C 3.594050 3.568979 2.537009 3.623712 3.675215 28 C 4.222015 4.698985 3.806990 4.768804 4.683470 29 C 4.521132 5.054611 4.348157 5.121302 5.137055 30 C 4.213009 4.367993 3.843130 4.414478 4.679504 31 C 3.557302 3.090508 2.553811 3.112281 3.643270 32 H 3.132580 4.461150 5.181541 6.619168 7.568811 33 H 1.081515 2.856637 3.538440 4.810242 5.840287 34 H 4.351808 2.646196 1.931005 2.508570 3.070563 35 H 4.876038 2.762127 2.165293 1.092967 2.159861 36 H 8.138693 5.719005 5.868387 4.950106 5.679117 37 H 8.633883 6.514761 6.807180 6.304217 7.042342 38 H 10.124732 8.307037 8.553983 8.274179 8.860390 39 H 8.659703 7.269203 6.956576 7.080031 7.201789 40 H 6.866626 5.127137 4.638591 4.612631 4.771417 41 H 3.908488 3.821083 2.739791 3.875015 3.818869 42 H 5.344767 6.099647 5.431096 6.173067 6.106085 43 H 4.865559 5.044486 4.688204 5.085153 5.396689 44 H 2.735431 1.091195 2.189015 2.810152 4.234038 45 H 3.311899 1.091435 2.178565 2.765690 4.189234 46 H 6.002357 4.198432 2.770035 2.164948 1.092005 47 H 6.785667 4.710259 3.502132 2.169575 1.092006 48 H 5.788163 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454940 2.421185 25 C 4.155741 3.758945 2.487256 3.722056 1.400473 26 C 3.861004 6.236257 5.758571 10.318906 6.777137 27 C 4.886596 7.252282 6.584914 10.595251 7.417063 28 C 6.136645 8.537550 7.934976 11.942424 8.798405 29 C 6.574808 8.974371 8.560385 12.966983 9.573350 30 C 5.854583 8.179592 7.946957 12.749741 9.092331 31 C 4.506719 6.814234 6.585724 11.490156 7.752051 32 H 6.804140 8.042600 7.147507 9.022858 7.256871 33 H 5.687865 7.593061 7.199471 11.312884 8.078839 34 H 2.488030 4.243596 3.227801 7.126639 3.828782 35 H 2.120851 4.259243 4.328789 9.803536 5.703657 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734783 2.724680 4.588539 2.160855 38 H 6.861840 5.068297 4.649363 2.673666 3.405600 39 H 6.185305 5.879677 4.636446 2.673585 3.405832 40 H 3.776384 4.027540 2.685848 4.597476 2.150748 41 H 4.924711 7.180031 6.336574 9.862508 6.983313 42 H 7.639927 10.041112 9.638479 13.991997 10.646735 43 H 6.488474 8.720474 8.631207 13.624330 9.850671 44 H 3.342560 5.069270 4.941292 9.816926 6.063096 45 H 2.572008 3.923554 3.506231 8.053296 4.429942 46 H 2.756918 4.791082 4.173847 8.553394 5.068242 47 H 2.695011 4.494730 4.395689 9.426630 5.581000 48 H 3.437687 5.711747 5.399021 10.228898 6.520750 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038034 9.086326 9.047950 7.954705 6.739818 27 C 8.738528 9.656443 9.421636 8.214847 7.122593 28 C 10.120444 11.042310 10.789785 9.564619 8.492877 29 C 10.854571 11.875520 11.751698 10.584803 9.432910 30 C 10.305525 11.423893 11.461386 10.390637 9.153056 31 C 8.942636 10.082181 10.175397 9.153642 7.886736 32 H 8.057307 8.513183 8.222634 7.434743 6.917441 33 H 9.090603 10.065533 10.130609 9.236263 8.169404 34 H 5.154205 6.040911 5.872244 4.756070 3.572909 35 H 6.798311 8.069826 8.394563 7.545695 6.169639 36 H 2.924808 4.245395 5.261253 5.280183 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325997 9.129239 8.760774 7.498919 6.507934 42 H 11.933852 12.945190 12.795226 11.608946 10.477296 43 H 11.013728 12.184156 12.307325 11.285678 10.016069 44 H 7.009809 8.170628 8.489928 7.733020 6.498100 45 H 5.365343 6.456623 6.741989 6.029511 4.847045 46 H 6.425030 7.410671 7.279911 6.124877 4.893513 47 H 6.780322 7.933984 8.075663 7.110558 5.798319 48 H 7.825463 8.926269 8.915584 7.805018 6.523230 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532170 5.462005 6.242868 7.012819 7.067964 33 H 3.045921 3.541855 3.909868 3.885649 3.429399 34 H 3.199681 3.616849 5.002721 5.884061 5.638904 35 H 2.743144 4.022334 4.969870 5.021930 4.066189 36 H 7.287317 8.326280 9.605116 10.008578 9.167331 37 H 8.326597 9.165908 10.529922 11.147988 10.475217 38 H 10.060313 10.675448 12.061565 12.863402 12.365168 39 H 8.191149 8.269026 9.570613 10.685200 10.631338 40 H 5.930243 6.197204 7.547931 8.539871 8.353086 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970056 4.035699 45 H 3.457269 4.471156 5.688348 6.113936 5.417755 46 H 3.347300 3.693914 4.799855 5.516139 5.289571 47 H 4.007519 4.730847 5.656452 5.989890 5.435209 48 H 2.667808 3.178180 3.938532 4.280691 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374545 0.000000 33 H 2.971437 4.165303 0.000000 34 H 4.434303 4.969837 4.927918 0.000000 35 H 2.796882 7.125156 4.719166 3.514308 0.000000 36 H 7.806044 8.863853 8.517242 5.284331 5.202041 37 H 9.093719 8.522236 9.255419 5.683263 6.805675 38 H 11.009823 9.281879 10.905739 7.064985 8.938919 39 H 9.467056 7.470055 9.522449 5.036781 8.088372 40 H 7.143084 6.522960 7.582672 2.782131 5.628254 41 H 3.371854 5.124214 4.131602 3.185920 4.516427 42 H 3.388285 7.770970 4.647664 6.937098 6.028660 43 H 2.134573 7.861052 3.941262 6.556686 4.534349 44 H 2.800192 5.165190 2.693353 3.631608 2.579423 45 H 4.099314 4.605137 3.798212 2.526677 3.094745 46 H 4.288236 7.320810 6.178272 2.622834 3.062951 47 H 4.441882 8.546473 6.759167 3.892471 2.514694 48 H 3.111375 7.776526 5.647438 3.724587 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304490 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294609 4.960210 4.302440 0.000000 40 H 4.753930 4.298273 4.959765 2.479108 0.000000 41 H 8.256801 8.866040 10.171218 7.448386 5.535034 42 H 11.070792 12.231071 13.937423 11.670314 9.564923 43 H 9.656343 11.097740 13.092232 11.580614 9.260377 44 H 5.955204 7.009377 8.973258 8.261398 6.070392 45 H 4.829185 5.475302 7.278082 6.601182 4.538576 46 H 5.804316 6.860692 8.437851 6.352987 4.008950 47 H 5.388552 6.968604 8.867212 7.527314 5.132933 48 H 6.710735 8.105311 9.917954 8.070461 5.680415 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485549 5.967390 4.507336 0.000000 45 H 4.552386 7.169371 6.066999 1.778024 0.000000 46 H 3.522401 6.479090 6.126369 4.755358 4.377982 47 H 4.895805 6.910311 6.019846 4.914843 4.848753 48 H 3.518345 5.183182 4.621495 4.442042 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867796047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= -0.000003 0.000015 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000004 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2404 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2071 702. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000113 -0.000002858 -0.000001184 2 9 -0.000000965 -0.000001328 -0.000000289 3 9 0.000001038 0.000002803 0.000000841 4 8 0.000000420 0.000000838 0.000000263 5 7 -0.000001912 0.000000808 0.000000836 6 7 -0.000002049 0.000001370 0.000001092 7 7 -0.000002848 0.000002167 0.000001572 8 7 0.000000620 -0.000000854 -0.000000495 9 7 0.000001322 0.000001259 0.000000188 10 6 -0.000002631 0.000002161 0.000001661 11 6 -0.000002559 0.000001125 0.000001179 12 6 -0.000001409 -0.000000274 0.000000288 13 6 -0.000000091 -0.000000009 -0.000000003 14 6 0.000000545 -0.000001085 -0.000000632 15 6 0.000001840 -0.000000854 -0.000000817 16 6 0.000000342 -0.000001513 -0.000000737 17 6 0.000000112 -0.000002631 -0.000001125 18 6 0.000000463 -0.000001458 -0.000000748 19 6 0.000000971 0.000000898 -0.000000148 20 6 0.000000615 -0.000000893 -0.000000543 21 6 0.000000235 -0.000001376 -0.000000577 22 6 0.000000516 -0.000000926 -0.000000481 23 6 0.000001003 0.000000210 -0.000000115 24 6 0.000001378 0.000000757 0.000000069 25 6 0.000001230 0.000000135 -0.000000254 26 6 0.000000007 0.000000434 0.000000146 27 6 0.000000412 0.000001426 0.000000503 28 6 0.000000497 0.000001769 0.000000635 29 6 0.000000050 0.000001159 0.000000409 30 6 -0.000000483 0.000000072 0.000000197 31 6 -0.000000433 -0.000000317 0.000000044 32 1 -0.000002754 0.000002906 0.000001941 33 1 -0.000002532 0.000000787 0.000001023 34 1 0.000000464 0.000000538 0.000000067 35 1 0.000000090 -0.000001767 -0.000000769 36 1 0.000000034 -0.000003254 -0.000001339 37 1 -0.000000266 -0.000002220 -0.000000832 38 1 0.000000056 -0.000001243 -0.000000553 39 1 0.000001812 0.000001601 0.000000144 40 1 0.000001519 0.000000592 -0.000000186 41 1 0.000000832 0.000001982 0.000000566 42 1 0.000000100 0.000001447 0.000000550 43 1 -0.000000820 -0.000000477 0.000000019 44 1 -0.000001842 -0.000000938 0.000000157 45 1 -0.000001422 -0.000000502 0.000000165 46 1 0.000002221 -0.000000206 -0.000000701 47 1 0.000002246 -0.000001628 -0.000001272 48 1 0.000001910 -0.000000632 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003254 RMS 0.000001228 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 0.000000046 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= -9.55D-11 DEPred=-3.80D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.09616160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.377161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962960 7.948324 6.665649 2 9 0 -2.010529 10.803484 2.889464 3 9 0 2.351591 9.527657 -0.056467 4 8 0 1.107008 8.410735 4.443506 5 7 0 1.133753 11.171698 5.057067 6 7 0 2.183343 10.902708 5.859225 7 7 0 2.699741 12.558025 4.411450 8 7 0 -0.483231 7.355956 6.490839 9 7 0 3.712834 4.223750 12.038456 10 6 0 3.095140 11.758162 5.437189 11 6 0 1.460163 12.154687 4.198908 12 6 0 -0.086819 10.393299 5.138227 13 6 0 -0.044894 9.172976 4.183262 14 6 0 -1.330326 8.308386 4.366554 15 6 0 -1.303927 7.079802 3.447392 16 6 0 -1.463450 7.861273 5.799184 17 6 0 -2.194613 7.256426 8.036315 18 6 0 -0.876039 7.013183 7.769888 19 6 0 2.938074 4.697189 11.319817 20 6 0 0.107405 6.424090 8.696803 21 6 0 -0.143042 6.371294 10.074294 22 6 0 0.779564 5.802829 10.938212 23 6 0 1.975698 5.284877 10.427236 24 6 0 2.242324 5.339638 9.054885 25 6 0 1.310065 5.907196 8.199053 26 6 0 0.061694 9.664239 2.744580 27 6 0 1.175942 9.352370 1.966554 28 6 0 1.266824 9.841265 0.672427 29 6 0 0.287972 10.639856 0.103564 30 6 0 -0.828559 10.956997 0.870742 31 6 0 -0.919291 10.467348 2.162870 32 1 0 4.076003 11.811336 5.887857 33 1 0 0.771394 12.538906 3.458877 34 1 0 0.972246 7.973967 5.304235 35 1 0 -2.195426 8.928847 4.119153 36 1 0 -2.751093 7.052151 8.938954 37 1 0 -1.057130 6.791685 10.479505 38 1 0 0.584313 5.765098 12.003826 39 1 0 3.171238 4.936897 8.667227 40 1 0 1.505671 5.947058 7.133789 41 1 0 1.965949 8.735304 2.374557 42 1 0 0.401516 11.001130 -0.911381 43 1 0 -1.627581 11.577895 0.483163 44 1 0 -0.935373 11.038201 4.904212 45 1 0 -0.170924 10.053451 6.171987 46 1 0 -0.416194 6.479056 3.655980 47 1 0 -2.191967 6.465898 3.611659 48 1 0 -1.283455 7.386412 2.399215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828938 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660085 4.226031 4.800652 0.000000 5 N 5.455340 3.836742 5.507652 2.828443 0.000000 6 N 5.988585 5.139834 6.075729 3.061485 1.348130 7 N 7.641790 5.251810 5.409863 4.442729 2.188846 8 N 2.555487 5.214211 7.457863 2.798748 4.385228 9 N 9.343754 12.639377 13.276730 9.055630 10.181622 10 C 7.261168 5.785341 5.975640 4.018127 2.082180 11 C 6.583489 3.947923 5.079779 3.768518 1.345083 12 C 4.072236 2.987616 5.803449 2.416283 1.449926 13 C 4.022081 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978252 5.882707 2.440696 3.840189 15 C 3.723425 3.830976 5.624219 2.928521 5.027618 16 C 1.734033 4.174012 7.184708 2.957538 4.272600 17 C 1.716917 6.253446 9.556128 5.014121 5.939974 18 C 2.539502 6.282674 8.831308 4.117092 5.356483 19 C 8.188611 11.525900 12.373246 8.026635 9.186777 20 C 3.984472 7.575613 9.554487 4.799635 6.069666 21 C 4.696575 8.646016 10.900373 6.117819 7.060216 22 C 6.071608 9.877931 11.714460 7.006397 7.971077 23 C 6.755281 10.156921 11.315940 6.806661 8.012630 24 C 6.293542 9.271073 10.028368 5.655563 7.157122 25 C 4.977577 7.949322 9.074476 4.518083 6.133363 26 C 5.240962 2.369173 3.620518 2.355908 2.961306 27 C 6.417426 3.620924 2.346378 2.650796 3.586503 28 C 7.575818 4.072120 1.344007 4.036458 4.583975 29 C 7.802171 3.615401 2.349706 4.947211 5.053256 30 C 6.869406 2.344325 3.607781 4.795260 4.628399 31 C 5.549513 1.353413 4.062899 3.679245 3.617660 32 H 8.066897 6.859446 6.597255 4.739743 3.123489 33 H 6.730694 3.327914 4.891042 4.257221 2.134192 34 H 4.164127 4.768043 5.749232 0.974567 3.211333 35 H 2.834639 2.249575 6.202397 3.358529 4.122316 36 H 2.452739 7.156624 10.634054 6.077808 6.865256 37 H 4.417635 8.637837 11.406648 6.613479 7.306662 38 H 6.770949 10.732667 12.756597 8.026895 8.819902 39 H 7.120632 9.728829 9.891903 5.845376 7.487146 40 H 4.918626 7.345940 8.076884 3.669640 5.634532 41 H 6.582321 4.511638 2.585811 2.263553 3.718121 42 H 8.834631 4.505934 2.589362 5.990215 6.015616 43 H 7.292473 2.556686 4.508712 5.761354 5.358223 44 H 4.094034 2.295705 6.139561 3.359636 2.079054 45 H 3.531392 3.836881 6.740413 2.705415 2.048341 46 H 4.207478 4.672272 5.544083 2.582968 5.136756 47 H 3.481218 4.401039 6.593439 3.918878 5.940890 48 H 4.619410 3.527799 4.881481 3.307972 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482076 6.443345 0.000000 9 N 9.226631 11.342739 7.628481 0.000000 10 C 1.319579 1.359508 5.770124 10.036216 0.000000 11 C 2.201611 1.320761 5.661939 11.376854 2.088952 12 C 2.435770 3.602661 3.348455 10.005691 3.475211 13 C 3.281138 4.363903 2.969616 10.015959 4.256211 14 C 4.615675 5.856867 2.477354 10.048672 5.712440 15 C 5.708993 6.853444 3.164234 10.350426 6.722956 16 C 4.749004 6.427865 1.301753 8.885607 6.008122 17 C 6.099311 8.074732 2.308079 7.753205 7.416371 18 C 5.304608 7.403417 1.381215 6.859983 6.612607 19 C 8.300371 10.467812 6.487942 1.157947 9.191698 20 C 5.693802 7.918940 2.466475 5.385839 6.928489 21 C 6.611550 8.855781 3.731814 4.830907 7.810692 22 C 7.333176 9.587407 4.877087 3.508290 8.431437 23 C 7.243609 9.466393 5.082412 2.596086 8.249675 24 C 6.415877 8.595105 4.250708 3.508462 7.417039 25 C 5.585030 7.778860 2.869288 4.832008 6.711795 26 C 3.966890 4.255790 4.433911 11.371274 4.564696 27 C 4.309443 4.309955 5.216098 11.583686 4.638585 28 C 5.373039 4.838836 6.564554 12.912245 5.451623 29 C 6.065407 5.296592 7.223299 13.976328 6.130119 30 C 5.827475 5.248696 6.683730 13.808646 6.073691 31 C 4.845505 4.745991 5.348105 12.568464 5.338822 32 H 2.099663 2.152073 6.403172 9.774110 1.080750 33 H 3.229925 2.150881 6.134317 12.304596 3.150092 34 H 3.217499 4.979448 1.976962 8.180751 4.341024 35 H 5.108581 6.100740 3.321219 10.943530 6.142664 36 H 6.975685 8.973546 3.350934 7.706434 8.281747 37 H 6.981989 9.175296 4.069056 5.637125 8.205619 38 H 8.167500 10.404954 5.836394 3.487778 9.238062 39 H 6.667212 8.741599 4.893225 3.488135 7.547754 40 H 5.161610 7.248574 2.520735 5.647754 6.258897 41 H 4.109479 4.393243 4.984462 10.807251 4.448872 42 H 7.001836 6.003190 8.298369 14.986527 6.937799 43 H 6.624278 5.926029 7.431452 14.701302 6.846821 44 H 3.264476 3.970735 4.034941 10.905963 4.128855 45 H 2.522227 4.196796 2.734169 9.136983 3.756746 46 H 5.583958 6.872674 2.968143 9.612554 6.585676 47 H 6.624212 7.853821 3.464342 10.531136 7.700268 48 H 6.029486 6.830851 4.169254 11.308418 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754889 2.547283 1.559952 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956879 2.518744 1.506673 2.483359 17 C 7.216373 4.762529 4.810455 3.914174 4.677898 18 C 6.681677 4.355880 4.268419 3.669688 4.344133 19 C 10.416614 8.933515 8.936509 8.922323 9.254539 20 C 7.409504 5.334397 5.286929 4.936466 5.475228 21 C 8.398694 6.367451 6.524057 6.143311 6.765017 22 C 9.285878 7.447339 7.593878 7.342761 7.879338 23 C 9.287202 7.636986 7.628061 7.536794 7.918075 24 C 8.404593 6.804749 6.607463 6.599829 6.859158 25 C 7.419895 5.607590 5.350497 5.236930 5.548535 26 C 3.205171 2.506617 1.523976 2.531177 3.006356 27 C 3.594047 3.568979 2.537009 3.623711 3.675214 28 C 4.222011 4.698985 3.806990 4.768803 4.683468 29 C 4.521128 5.054611 4.348157 5.121301 5.137053 30 C 4.213004 4.367993 3.843130 4.414477 4.679502 31 C 3.557297 3.090508 2.553811 3.112280 3.643269 32 H 3.132580 4.461150 5.181542 6.619170 7.568813 33 H 1.081515 2.856637 3.538438 4.810240 5.840283 34 H 4.351808 2.646195 1.931005 2.508570 3.070563 35 H 4.876037 2.762128 2.165293 1.092967 2.159861 36 H 8.138709 5.719016 5.868392 4.950106 5.679111 37 H 8.633913 6.514781 6.807191 6.304220 7.042338 38 H 10.124757 8.307052 8.553991 8.274182 8.860387 39 H 8.659686 7.269189 6.956567 7.080029 7.201793 40 H 6.866604 5.127119 4.638579 4.612628 4.771422 41 H 3.908486 3.821083 2.739792 3.875015 3.818868 42 H 5.344763 6.099647 5.431096 6.173066 6.106083 43 H 4.865554 5.044486 4.688204 5.085152 5.396688 44 H 2.735432 1.091195 2.189015 2.810152 4.234038 45 H 3.311899 1.091434 2.178566 2.765693 4.189236 46 H 6.002356 4.198433 2.770035 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774157 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861004 6.236260 5.758572 10.318906 6.777138 27 C 4.886596 7.252284 6.584915 10.595251 7.417064 28 C 6.136645 8.537551 7.934977 11.942425 8.798405 29 C 6.574808 8.974373 8.560386 12.966984 9.573350 30 C 5.854583 8.179595 7.946958 12.749741 9.092332 31 C 4.506719 6.814237 6.585725 11.490155 7.752052 32 H 6.804146 8.042617 7.147519 9.022868 7.256883 33 H 5.687866 7.593071 7.199477 11.312887 8.078844 34 H 2.488029 4.243598 3.227802 7.126639 3.828783 35 H 2.120851 4.259243 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734781 2.724680 4.588539 2.160855 38 H 6.861841 5.068297 4.649363 2.673665 3.405601 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027542 2.685849 4.597476 2.150748 41 H 4.924711 7.180032 6.336576 9.862509 6.983314 42 H 7.639927 10.041113 9.638480 13.991998 10.646735 43 H 6.488474 8.720477 8.631209 13.624330 9.850672 44 H 3.342561 5.069278 4.941295 9.816925 6.063097 45 H 2.572013 3.923568 3.506238 8.053295 4.429946 46 H 2.756917 4.791076 4.173845 8.553395 5.068241 47 H 2.695010 4.494722 4.395686 9.426630 5.580999 48 H 3.437686 5.711743 5.399020 10.228899 6.520749 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038041 9.086331 9.047951 7.954701 6.739813 27 C 8.738534 9.656449 9.421637 8.214842 7.122588 28 C 10.120450 11.042315 10.789785 9.564614 8.492872 29 C 10.854577 11.875525 11.751699 10.584798 9.432905 30 C 10.305531 11.423899 11.461386 10.390633 9.153052 31 C 8.942642 10.082186 10.175397 9.153638 7.886731 32 H 8.057335 8.513210 8.222645 7.434737 6.917435 33 H 9.090620 10.065548 10.130613 9.236255 8.169395 34 H 5.154211 6.040916 5.872244 4.756066 3.572903 35 H 6.798313 8.069828 8.394564 7.545694 6.169638 36 H 2.924806 4.245395 5.261254 5.280185 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129244 8.760775 7.498914 6.507929 42 H 11.933858 12.945196 12.795226 11.608941 10.477291 43 H 11.013734 12.184161 12.307326 11.285673 10.016065 44 H 7.009819 8.170636 8.489927 7.733012 6.498091 45 H 5.365357 6.456634 6.741989 6.029502 4.847036 46 H 6.425027 7.410669 7.279912 6.124881 4.893517 47 H 6.780317 7.933980 8.075663 7.110563 5.798325 48 H 7.825461 8.926268 8.915585 7.805021 6.523232 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532169 5.462004 6.242866 7.012816 7.067961 33 H 3.045916 3.541850 3.909862 3.885642 3.429392 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287320 8.326282 9.605117 10.008579 9.167333 37 H 8.326607 9.165918 10.529933 11.147999 10.475228 38 H 10.060321 10.675457 12.061574 12.863410 12.365176 39 H 8.191140 8.269017 9.570604 10.685191 10.631330 40 H 5.930232 6.197192 7.547920 8.539860 8.353076 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918367 4.970058 4.035701 45 H 3.457269 4.471155 5.688348 6.113936 5.417756 46 H 3.347299 3.693912 4.799853 5.516137 5.289570 47 H 4.007518 4.730846 5.656450 5.989888 5.435207 48 H 2.667808 3.178178 3.938530 4.280688 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374542 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969841 4.927917 0.000000 35 H 2.796882 7.125158 4.719164 3.514308 0.000000 36 H 7.806048 8.863874 8.517255 5.284333 5.202042 37 H 9.093729 8.522275 9.255446 5.683272 6.805679 38 H 11.009831 9.281916 10.905761 7.064992 8.938922 39 H 9.467047 7.470034 9.522432 5.036773 8.088370 40 H 7.143073 6.522937 7.582651 2.782116 5.628251 41 H 3.371854 5.124215 4.131598 3.185921 4.516427 42 H 3.388285 7.770967 4.647657 6.937098 6.028659 43 H 2.134574 7.861048 3.941255 6.556686 4.534349 44 H 2.800194 5.165190 2.693355 3.631606 2.579423 45 H 4.099314 4.605136 3.798212 2.526675 3.094749 46 H 4.288235 7.320814 6.178268 2.622836 3.062951 47 H 4.441880 8.546475 6.759163 3.892471 2.514693 48 H 3.111373 7.776526 5.647432 3.724587 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304485 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753934 4.298273 4.959764 2.479107 0.000000 41 H 8.256803 8.866050 10.171227 7.448377 5.535021 42 H 11.070793 12.231082 13.937432 11.670305 9.564913 43 H 9.656346 11.097751 13.092240 11.580606 9.260368 44 H 5.955214 7.009395 8.973271 8.261383 6.070374 45 H 4.829201 5.475326 7.278097 6.601166 4.538556 46 H 5.804309 6.860687 8.437848 6.352993 4.008958 47 H 5.388543 6.968595 8.867205 7.527323 5.132945 48 H 6.710729 8.105308 9.917952 8.070465 5.680419 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485550 5.967392 4.507338 0.000000 45 H 4.552385 7.169371 6.067000 1.778024 0.000000 46 H 3.522400 6.479088 6.126367 4.755358 4.377984 47 H 4.895803 6.910309 6.019845 4.914843 4.848756 48 H 3.518343 5.183180 4.621493 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865826545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000009 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2771 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000053 -0.000002879 -0.000001193 2 9 -0.000001029 -0.000001288 -0.000000232 3 9 0.000000925 0.000002834 0.000000932 4 8 0.000000484 0.000000883 0.000000231 5 7 -0.000002241 0.000000639 0.000000876 6 7 -0.000001993 0.000001460 0.000001157 7 7 -0.000002858 0.000002023 0.000001733 8 7 0.000000584 -0.000000913 -0.000000538 9 7 0.000001255 0.000001284 0.000000127 10 6 -0.000002491 0.000002297 0.000001499 11 6 -0.000002459 0.000001177 0.000001200 12 6 -0.000001198 -0.000000272 0.000000175 13 6 -0.000000210 -0.000000085 0.000000170 14 6 0.000000632 -0.000000964 -0.000000552 15 6 0.000001765 -0.000000919 -0.000000859 16 6 0.000000397 -0.000001561 -0.000000661 17 6 0.000000199 -0.000002586 -0.000001075 18 6 0.000000463 -0.000001443 -0.000000792 19 6 0.000001288 0.000000728 0.000000143 20 6 0.000000584 -0.000000886 -0.000000485 21 6 0.000000229 -0.000001352 -0.000000655 22 6 0.000000252 -0.000000759 -0.000000448 23 6 0.000000976 0.000000225 -0.000000154 24 6 0.000001308 0.000000774 -0.000000266 25 6 0.000001241 0.000000115 -0.000000263 26 6 0.000000002 0.000000296 0.000000153 27 6 0.000000571 0.000001394 0.000000407 28 6 0.000000501 0.000001842 0.000000489 29 6 0.000000098 0.000001098 0.000000484 30 6 -0.000000390 0.000000063 0.000000109 31 6 -0.000000572 -0.000000206 -0.000000083 32 1 -0.000002780 0.000002885 0.000001945 33 1 -0.000002581 0.000000843 0.000000995 34 1 0.000000482 0.000000503 0.000000079 35 1 0.000000099 -0.000001733 -0.000000755 36 1 0.000000049 -0.000003222 -0.000001318 37 1 -0.000000243 -0.000002183 -0.000000821 38 1 0.000000077 -0.000001211 -0.000000483 39 1 0.000001844 0.000001538 0.000000144 40 1 0.000001515 0.000000556 -0.000000171 41 1 0.000000835 0.000001980 0.000000607 42 1 0.000000103 0.000001436 0.000000590 43 1 -0.000000830 -0.000000491 0.000000050 44 1 -0.000001879 -0.000000888 0.000000116 45 1 -0.000001487 -0.000000594 0.000000174 46 1 0.000002246 -0.000000196 -0.000000685 47 1 0.000002269 -0.000001610 -0.000001271 48 1 0.000001918 -0.000000634 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003222 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000051 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= 1.82D-11 DEPred=-4.38D-12 R=-4.16D+00 Trust test=-4.16D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.74465766D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 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0.00000 0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 -0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.342174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962951 7.948346 6.665655 2 9 0 -2.010530 10.803478 2.889460 3 9 0 2.351601 9.527662 -0.056460 4 8 0 1.107014 8.410743 4.443512 5 7 0 1.133738 11.171709 5.057070 6 7 0 2.183333 10.902724 5.859223 7 7 0 2.699718 12.558045 4.411449 8 7 0 -0.483230 7.355947 6.490836 9 7 0 3.712827 4.223725 12.038449 10 6 0 3.095124 11.758182 5.437185 11 6 0 1.460140 12.154703 4.198912 12 6 0 -0.086827 10.393300 5.138228 13 6 0 -0.044892 9.172977 4.183263 14 6 0 -1.330320 8.308381 4.366552 15 6 0 -1.303909 7.079794 3.447395 16 6 0 -1.463447 7.861272 5.799184 17 6 0 -2.194606 7.256447 8.036321 18 6 0 -0.876036 7.013186 7.769888 19 6 0 2.938068 4.697169 11.319811 20 6 0 0.107406 6.424087 8.696801 21 6 0 -0.143026 6.371322 10.074296 22 6 0 0.779578 5.802851 10.938213 23 6 0 1.975694 5.284863 10.427231 24 6 0 2.242303 5.339591 9.054876 25 6 0 1.310047 5.907155 8.199046 26 6 0 0.061697 9.664239 2.744582 27 6 0 1.175948 9.352373 1.966558 28 6 0 1.266831 9.841267 0.672431 29 6 0 0.287978 10.639855 0.103565 30 6 0 -0.828556 10.956993 0.870740 31 6 0 -0.919289 10.467345 2.162869 32 1 0 4.075989 11.811359 5.887849 33 1 0 0.771366 12.538921 3.458885 34 1 0 0.972248 7.973966 5.304236 35 1 0 -2.195422 8.928836 4.119145 36 1 0 -2.751083 7.052182 8.938964 37 1 0 -1.057098 6.791743 10.479512 38 1 0 0.584341 5.765145 12.003831 39 1 0 3.171203 4.936822 8.667214 40 1 0 1.505640 5.946994 7.133778 41 1 0 1.965956 8.735310 2.374564 42 1 0 0.401523 11.001128 -0.911380 43 1 0 -1.627579 11.577887 0.483159 44 1 0 -0.935386 11.038196 4.904212 45 1 0 -0.170931 10.053451 6.171988 46 1 0 -0.416173 6.479055 3.655988 47 1 0 -2.191945 6.465884 3.611660 48 1 0 -1.283434 7.386400 2.399216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828928 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660080 4.226031 4.800652 0.000000 5 N 5.455317 3.836736 5.507656 2.828445 0.000000 6 N 5.988566 5.139828 6.075724 3.061481 1.348130 7 N 7.641766 5.251799 5.409864 4.442730 2.188846 8 N 2.555487 5.214214 7.457862 2.798751 4.385238 9 N 9.343753 12.639382 13.276728 9.055630 10.181642 10 C 7.261148 5.785332 5.975633 4.018123 2.082180 11 C 6.583464 3.947914 5.079788 3.768522 1.345083 12 C 4.072214 2.987614 5.803452 2.416282 1.449926 13 C 4.022072 2.862900 4.883056 1.405567 2.479442 14 C 2.842708 2.978254 5.882706 2.440696 3.840188 15 C 3.723440 3.830983 5.624216 2.928520 5.027618 16 C 1.734032 4.174011 7.184707 2.957538 4.272598 17 C 1.716917 6.253439 9.556125 5.014117 5.939957 18 C 2.539502 6.282673 8.831305 4.117090 5.356481 19 C 8.188611 11.525904 12.373244 8.026636 9.186795 20 C 3.984471 7.575615 9.554485 4.799634 6.069672 21 C 4.696575 8.646008 10.900361 6.117807 7.060198 22 C 6.071608 9.877925 11.714449 7.006387 7.971067 23 C 6.755280 10.156924 11.315938 6.806661 8.012646 24 C 6.293540 9.271085 10.028376 5.655575 7.157162 25 C 4.977576 7.949335 9.074485 4.518098 6.133403 26 C 5.240955 2.369173 3.620518 2.355908 2.961307 27 C 6.417421 3.620924 2.346378 2.650797 3.586506 28 C 7.575814 4.072120 1.344007 4.036459 4.583978 29 C 7.802166 3.615401 2.349706 4.947212 5.053255 30 C 6.869399 2.344325 3.607781 4.795260 4.628397 31 C 5.549505 1.353413 4.062898 3.679246 3.617658 32 H 8.066879 6.859437 6.597242 4.739737 3.123490 33 H 6.730667 3.327905 4.891061 4.257230 2.134192 34 H 4.164122 4.768045 5.749231 0.974567 3.211344 35 H 2.834639 2.249576 6.202393 3.358529 4.122316 36 H 2.452739 7.156616 10.634051 6.077803 6.865234 37 H 4.417636 8.637820 11.406629 6.613458 7.306623 38 H 6.770950 10.732656 12.756581 8.026879 8.819878 39 H 7.120630 9.728848 9.891919 5.845397 7.487205 40 H 4.918623 7.345960 8.076903 3.669672 5.634597 41 H 6.582318 4.511638 2.585811 2.263553 3.718127 42 H 8.834627 4.505935 2.589361 5.990215 6.015615 43 H 7.292465 2.556685 4.508712 5.761354 5.358219 44 H 4.094005 2.295703 6.139566 3.359635 2.079054 45 H 3.531367 3.836881 6.740415 2.705413 2.048342 46 H 4.207493 4.672277 5.544082 2.582965 5.136755 47 H 3.481240 4.401047 6.593436 3.918876 5.940890 48 H 4.619423 3.527809 4.881478 3.307971 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482089 6.443356 0.000000 9 N 9.226657 11.342769 7.628481 0.000000 10 C 1.319579 1.359508 5.770136 10.036248 0.000000 11 C 2.201611 1.320761 5.661948 11.376877 2.088952 12 C 2.435770 3.602660 3.348462 10.005702 3.475211 13 C 3.281136 4.363901 2.969618 10.015962 4.256208 14 C 4.615674 5.856865 2.477352 10.048669 5.712438 15 C 5.708990 6.853442 3.164223 10.350410 6.722951 16 C 4.749004 6.427863 1.301753 8.885606 6.008121 17 C 6.099298 8.074716 2.308079 7.753205 7.416358 18 C 5.304610 7.403418 1.381215 6.859983 6.612610 19 C 8.300395 10.467839 6.487942 1.157946 9.191728 20 C 5.693813 7.918950 2.466475 5.385839 6.928501 21 C 6.611534 8.855765 3.731811 4.830907 7.810677 22 C 7.333169 9.587399 4.877085 3.508291 8.431431 23 C 7.243630 9.466416 5.082412 2.596087 8.249700 24 C 6.415927 8.595156 4.250709 3.508462 7.417095 25 C 5.585079 7.778908 2.869290 4.832008 6.711847 26 C 3.966885 4.255786 4.433912 11.371275 4.564689 27 C 4.309438 4.309954 5.216098 11.583686 4.638578 28 C 5.373033 4.838833 6.564554 12.912244 5.451614 29 C 6.065400 5.296585 7.223299 13.976329 6.130108 30 C 5.827468 5.248686 6.683731 13.808648 6.073680 31 C 4.845498 4.745982 5.348107 12.568467 5.338812 32 H 2.099663 2.152073 6.403184 9.774147 1.080750 33 H 3.229925 2.150880 6.134326 12.304617 3.150092 34 H 3.217508 4.979458 1.976963 8.180752 4.341033 35 H 5.108581 6.100737 3.321220 10.943530 6.142663 36 H 6.975667 8.973525 3.350934 7.706433 8.281729 37 H 6.981949 9.175254 4.069052 5.637125 8.205578 38 H 8.167478 10.404930 5.836392 3.487779 9.238039 39 H 6.667285 8.741675 4.893228 3.488135 7.547837 40 H 5.161688 7.248648 2.520739 5.647754 6.258978 41 H 4.109475 4.393247 4.984461 10.807249 4.448868 42 H 7.001828 6.003182 8.298369 14.986527 6.937787 43 H 6.624271 5.926016 7.431453 14.701304 6.846810 44 H 3.264477 3.970735 4.034945 10.905972 4.128857 45 H 2.522231 4.196798 2.734177 9.136993 3.756749 46 H 5.583952 6.872671 2.968130 9.612533 6.585670 47 H 6.624210 7.853818 3.464329 10.531115 7.700264 48 H 6.029483 6.830849 4.169246 11.308402 6.893005 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827473 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956875 2.518743 1.506673 2.483359 17 C 7.216355 4.762512 4.810448 3.914174 4.677905 18 C 6.681675 4.355876 4.268416 3.669687 4.344129 19 C 10.416635 8.933525 8.936511 8.922321 9.254524 20 C 7.409511 5.334400 5.286929 4.936464 5.475220 21 C 8.398676 6.367435 6.524046 6.143306 6.765014 22 C 9.285869 7.447329 7.593869 7.342757 7.879332 23 C 9.287220 7.636994 7.628063 7.536792 7.918062 24 C 8.404636 6.804774 6.607475 6.599828 6.859138 25 C 7.419936 5.607616 5.350511 5.236930 5.548517 26 C 3.205172 2.506618 1.523976 2.531176 3.006357 27 C 3.594054 3.568981 2.537009 3.623710 3.675212 28 C 4.222017 4.698987 3.806990 4.768802 4.683467 29 C 4.521128 5.054612 4.348157 5.121301 5.137055 30 C 4.213000 4.367994 3.843130 4.414478 4.679506 31 C 3.557293 3.090508 2.553811 3.112281 3.643273 32 H 3.132580 4.461150 5.181537 6.619168 7.568806 33 H 1.081515 2.856637 3.538443 4.810241 5.840288 34 H 4.351820 2.646200 1.931005 2.508567 3.070553 35 H 4.876034 2.762129 2.165293 1.092967 2.159861 36 H 8.138686 5.718997 5.868384 4.950107 5.679120 37 H 8.633872 6.514748 6.807171 6.304214 7.042340 38 H 10.124733 8.307032 8.553977 8.274177 8.860383 39 H 8.659750 7.269227 6.956587 7.080030 7.201770 40 H 6.866670 5.127164 4.638605 4.612631 4.771397 41 H 3.908497 3.821085 2.739791 3.875013 3.818863 42 H 5.344763 6.099648 5.431097 6.173065 6.106085 43 H 4.865547 5.044485 4.688204 5.085152 5.396693 44 H 2.735431 1.091195 2.189015 2.810150 4.234037 45 H 3.311899 1.091435 2.178565 2.765692 4.189234 46 H 6.002357 4.198431 2.770033 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788162 4.239754 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715936 3.024197 2.501918 3.721187 1.401068 22 C 5.973097 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539945 4.939428 3.765123 2.454939 2.421185 25 C 4.155741 3.758944 2.487256 3.722055 1.400474 26 C 3.861003 6.236255 5.758570 10.318908 6.777137 27 C 4.886595 7.252280 6.584913 10.595251 7.417063 28 C 6.136644 8.537548 7.934975 11.942424 8.798404 29 C 6.574807 8.974369 8.560384 12.966984 9.573349 30 C 5.854582 8.179590 7.946956 12.749743 9.092332 31 C 4.506718 6.814231 6.585723 11.490158 7.752052 32 H 6.804146 8.042606 7.147523 9.022903 7.256898 33 H 5.687863 7.593052 7.199474 11.312906 8.078849 34 H 2.488028 4.243593 3.227800 7.126640 3.828782 35 H 2.120851 4.259244 4.328790 9.803536 5.703659 36 H 3.488675 1.079887 2.209991 6.601588 2.936682 37 H 4.818141 2.734786 2.724680 4.588540 2.160855 38 H 6.861838 5.068299 4.649363 2.673666 3.405600 39 H 6.185305 5.879676 4.636446 2.673585 3.405832 40 H 3.776385 4.027538 2.685848 4.597476 2.150748 41 H 4.924710 7.180028 6.336573 9.862507 6.983312 42 H 7.639926 10.041109 9.638478 13.991998 10.646734 43 H 6.488473 8.720471 8.631207 13.624333 9.850672 44 H 3.342554 5.069257 4.941288 9.816934 6.063097 45 H 2.572009 3.923548 3.506233 8.053305 4.429948 46 H 2.756918 4.791083 4.173840 8.553376 5.068230 47 H 2.695010 4.494733 4.395682 9.426611 5.580988 48 H 3.437687 5.711749 5.399017 10.228884 6.520741 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038030 9.086323 9.047952 7.954711 6.739825 27 C 8.738523 9.656439 9.421636 8.214851 7.122599 28 C 10.120439 11.042305 10.789784 9.564623 8.492882 29 C 10.854567 11.875516 11.751699 10.584808 9.432915 30 C 10.305522 11.423891 11.461388 10.390643 9.153062 31 C 8.942632 10.082179 10.175399 9.153649 7.886742 32 H 8.057321 8.513205 8.222675 7.434799 6.917491 33 H 9.090603 10.065538 10.130628 9.236294 8.169432 34 H 5.154200 6.040907 5.872245 4.756077 3.572917 35 H 6.798312 8.069827 8.394564 7.545696 6.169641 36 H 2.924810 4.245397 5.261252 5.280181 4.283847 37 H 1.084657 2.135812 3.386923 3.876129 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325991 9.129233 8.760773 7.498923 6.507939 42 H 11.933848 12.945187 12.795226 11.608950 10.477301 43 H 11.013725 12.184154 12.307327 11.285683 10.016075 44 H 7.009801 8.170625 8.489934 7.733034 6.498114 45 H 5.365339 6.456622 6.741998 6.029529 4.847064 46 H 6.425021 7.410660 7.279894 6.124856 4.893493 47 H 6.780316 7.933975 8.075645 7.110534 5.798296 48 H 7.825457 8.926261 8.915571 7.805003 6.523216 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532159 5.461993 6.242853 7.012802 7.067947 33 H 3.045924 3.541866 3.909879 3.885652 3.429394 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743142 4.022331 4.969866 5.021926 4.066187 36 H 7.287314 8.326277 9.605113 10.008575 9.167328 37 H 8.326588 9.165899 10.529913 11.147980 10.475210 38 H 10.060307 10.675441 12.061558 12.863396 12.365163 39 H 8.191159 8.269035 9.570621 10.685208 10.631347 40 H 5.930255 6.197215 7.547941 8.539880 8.353096 41 H 2.150819 1.082289 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991183 4.918371 4.970061 4.035703 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347300 3.693911 4.799853 5.516139 5.289574 47 H 4.007519 4.730844 5.656449 5.989891 5.435212 48 H 2.667810 3.178176 3.938529 4.280691 3.910535 31 32 33 34 35 31 C 0.000000 32 H 6.374531 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434303 4.969848 4.927929 0.000000 35 H 2.796881 7.125156 4.719161 3.514307 0.000000 36 H 7.806041 8.863858 8.517230 5.284328 5.202043 37 H 9.093711 8.522235 9.255405 5.683253 6.805675 38 H 11.009819 9.281893 10.905738 7.064979 8.938920 39 H 9.467066 7.470125 9.522491 5.036792 8.088374 40 H 7.143094 6.523022 7.582711 2.782148 5.628255 41 H 3.371854 5.124206 4.131617 3.185919 4.516423 42 H 3.388285 7.770951 4.647667 6.937097 6.028656 43 H 2.134573 7.861035 3.941252 6.556686 4.534347 44 H 2.800195 5.165192 2.693353 3.631610 2.579422 45 H 4.099315 4.605139 3.798211 2.526679 3.094751 46 H 4.288238 7.320805 6.178274 2.622822 3.062951 47 H 4.441885 8.546470 6.759167 3.892461 2.514695 48 H 3.111380 7.776519 5.647440 3.724578 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304496 0.000000 38 H 4.709025 2.464097 0.000000 39 H 6.294607 4.960210 4.302440 0.000000 40 H 4.753927 4.298273 4.959765 2.479108 0.000000 41 H 8.256799 8.866030 10.171210 7.448395 5.535045 42 H 11.070789 12.231063 13.937417 11.670322 9.564932 43 H 9.656340 11.097733 13.092228 11.580623 9.260386 44 H 5.955190 7.009361 8.973250 8.261418 6.070413 45 H 4.829178 5.475289 7.278076 6.601206 4.538604 46 H 5.804319 6.860687 8.437841 6.352963 4.008925 47 H 5.388557 6.968605 8.867205 7.527286 5.132904 48 H 6.710738 8.105309 9.917947 8.070442 5.680397 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485554 5.967395 4.507339 0.000000 45 H 4.552386 7.169372 6.067001 1.778024 0.000000 46 H 3.522395 6.479091 6.126372 4.755355 4.377979 47 H 4.895799 6.910312 6.019851 4.914842 4.848754 48 H 3.518338 5.183183 4.621501 4.442044 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867161689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000065 -0.000002918 -0.000001204 2 9 -0.000000932 -0.000001345 -0.000000316 3 9 0.000001080 0.000002800 0.000000816 4 8 0.000000366 0.000000787 0.000000216 5 7 -0.000001643 0.000000854 0.000000821 6 7 -0.000002104 0.000001292 0.000001038 7 7 -0.000002901 0.000002236 0.000001630 8 7 0.000000582 -0.000000835 -0.000000508 9 7 0.000001323 0.000001242 0.000000204 10 6 -0.000002676 0.000002128 0.000001726 11 6 -0.000002540 0.000001145 0.000001064 12 6 -0.000001622 -0.000000266 0.000000413 13 6 -0.000000016 0.000000109 -0.000000179 14 6 0.000000363 -0.000001236 -0.000000621 15 6 0.000001884 -0.000000818 -0.000000845 16 6 0.000000512 -0.000001493 -0.000000828 17 6 0.000000136 -0.000002583 -0.000001113 18 6 0.000000456 -0.000001497 -0.000000657 19 6 0.000001056 0.000000867 -0.000000070 20 6 0.000000685 -0.000000896 -0.000000592 21 6 0.000000189 -0.000001408 -0.000000599 22 6 0.000000515 -0.000000909 -0.000000433 23 6 0.000000951 0.000000237 -0.000000235 24 6 0.000001464 0.000000681 0.000000150 25 6 0.000001094 0.000000275 -0.000000254 26 6 -0.000000066 0.000000447 0.000000160 27 6 0.000000386 0.000001496 0.000000478 28 6 0.000000519 0.000001725 0.000000740 29 6 0.000000001 0.000001157 0.000000409 30 6 -0.000000497 0.000000086 0.000000174 31 6 -0.000000386 -0.000000375 0.000000160 32 1 -0.000002768 0.000002920 0.000001928 33 1 -0.000002550 0.000000717 0.000001020 34 1 0.000000522 0.000000576 0.000000120 35 1 0.000000142 -0.000001743 -0.000000718 36 1 0.000000036 -0.000003225 -0.000001336 37 1 -0.000000262 -0.000002238 -0.000000851 38 1 0.000000065 -0.000001250 -0.000000551 39 1 0.000001795 0.000001601 0.000000142 40 1 0.000001509 0.000000586 -0.000000192 41 1 0.000000849 0.000001974 0.000000553 42 1 0.000000091 0.000001456 0.000000533 43 1 -0.000000803 -0.000000477 -0.000000002 44 1 -0.000001769 -0.000000899 0.000000139 45 1 -0.000001418 -0.000000532 0.000000171 46 1 0.000002198 -0.000000225 -0.000000698 47 1 0.000002225 -0.000001618 -0.000001275 48 1 0.000001895 -0.000000609 -0.000000726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003225 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000052 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 2.14D-11 DEPred=-1.34D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.44556539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 -0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 -0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12093 -0.00000 0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23920 0.00000 0.00000 -0.00001 -0.00001 1.23919 D6 -0.88043 -0.00000 0.00000 -0.00001 -0.00001 -0.88044 D7 -2.97871 -0.00000 0.00000 -0.00001 -0.00001 -2.97872 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08485 0.00000 0.00000 0.00001 0.00001 3.08486 D10 -0.00736 -0.00000 0.00000 -0.00000 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D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02612 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000020 0.000004 NO Predicted change in Energy=-1.186502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962957 7.948331 6.665653 2 9 0 -2.010530 10.803482 2.889461 3 9 0 2.351594 9.527657 -0.056465 4 8 0 1.107009 8.410737 4.443508 5 7 0 1.133750 11.171701 5.057065 6 7 0 2.183341 10.902715 5.859224 7 7 0 2.699737 12.558030 4.411447 8 7 0 -0.483230 7.355956 6.490840 9 7 0 3.712831 4.223738 12.038454 10 6 0 3.095136 11.758169 5.437187 11 6 0 1.460159 12.154690 4.198905 12 6 0 -0.086821 10.393301 5.138227 13 6 0 -0.044894 9.172977 4.183262 14 6 0 -1.330325 8.308386 4.366555 15 6 0 -1.303925 7.079801 3.447395 16 6 0 -1.463449 7.861275 5.799186 17 6 0 -2.194611 7.256433 8.036319 18 6 0 -0.876038 7.013185 7.769889 19 6 0 2.938072 4.697180 11.319815 20 6 0 0.107406 6.424090 8.696803 21 6 0 -0.143040 6.371294 10.074295 22 6 0 0.779565 5.802826 10.938212 23 6 0 1.975697 5.284871 10.427235 24 6 0 2.242321 5.339631 9.054884 25 6 0 1.310064 5.907192 8.199053 26 6 0 0.061694 9.664239 2.744580 27 6 0 1.175943 9.352371 1.966555 28 6 0 1.266826 9.841264 0.672428 29 6 0 0.287974 10.639854 0.103563 30 6 0 -0.828559 10.956994 0.870740 31 6 0 -0.919291 10.467346 2.162869 32 1 0 4.075999 11.811346 5.887856 33 1 0 0.771390 12.538906 3.458872 34 1 0 0.972247 7.973969 5.304237 35 1 0 -2.195425 8.928846 4.119153 36 1 0 -2.751090 7.052161 8.938958 37 1 0 -1.057127 6.791688 10.479507 38 1 0 0.584315 5.765095 12.003826 39 1 0 3.171234 4.936887 8.667225 40 1 0 1.505668 5.947054 7.133789 41 1 0 1.965951 8.735306 2.374559 42 1 0 0.401518 11.001127 -0.911382 43 1 0 -1.627581 11.577890 0.483160 44 1 0 -0.935376 11.038202 4.904211 45 1 0 -0.170924 10.053454 6.171986 46 1 0 -0.416191 6.479056 3.655983 47 1 0 -2.191964 6.465896 3.611661 48 1 0 -1.283452 7.386410 2.399216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828936 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660083 4.226031 4.800651 0.000000 5 N 5.455335 3.836742 5.507650 2.828443 0.000000 6 N 5.988581 5.139834 6.075727 3.061485 1.348130 7 N 7.641785 5.251809 5.409861 4.442730 2.188846 8 N 2.555487 5.214212 7.457863 2.798749 4.385231 9 N 9.343754 12.639381 13.276730 9.055632 10.181632 10 C 7.261163 5.785341 5.975638 4.018127 2.082180 11 C 6.583484 3.947922 5.079776 3.768518 1.345083 12 C 4.072232 2.987617 5.803449 2.416283 1.449926 13 C 4.022079 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978252 5.882708 2.440696 3.840189 15 C 3.723429 3.830976 5.624219 2.928521 5.027618 16 C 1.734033 4.174012 7.184708 2.957538 4.272600 17 C 1.716917 6.253445 9.556128 5.014120 5.939971 18 C 2.539502 6.282675 8.831308 4.117092 5.356484 19 C 8.188612 11.525903 12.373246 8.026637 9.186786 20 C 3.984472 7.575615 9.554486 4.799635 6.069670 21 C 4.696575 8.646019 10.900372 6.117820 7.060219 22 C 6.071608 9.877934 11.714459 7.006397 7.971083 23 C 6.755281 10.156924 11.315939 6.806662 8.012638 24 C 6.293542 9.271076 10.028368 5.655565 7.157131 25 C 4.977577 7.949325 9.074477 4.518085 6.133371 26 C 5.240960 2.369173 3.620518 2.355908 2.961306 27 C 6.417425 3.620924 2.346378 2.650796 3.586502 28 C 7.575817 4.072120 1.344007 4.036458 4.583974 29 C 7.802171 3.615401 2.349706 4.947211 5.053254 30 C 6.869405 2.344325 3.607781 4.795260 4.628398 31 C 5.549511 1.353413 4.062899 3.679245 3.617660 32 H 8.066892 6.859446 6.597253 4.739744 3.123489 33 H 6.730689 3.327913 4.891038 4.257220 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211335 35 H 2.834639 2.249575 6.202398 3.358529 4.122316 36 H 2.452739 7.156623 10.634054 6.077807 6.865252 37 H 4.417635 8.637839 11.406647 6.613478 7.306664 38 H 6.770949 10.732670 12.756597 8.026895 8.819907 39 H 7.120631 9.728832 9.891903 5.845378 7.487156 40 H 4.918625 7.345942 8.076884 3.669643 5.634541 41 H 6.582321 4.511638 2.585811 2.263553 3.718120 42 H 8.834631 4.505934 2.589362 5.990215 6.015614 43 H 7.292472 2.556686 4.508712 5.761354 5.358222 44 H 4.094028 2.295706 6.139561 3.359636 2.079054 45 H 3.531387 3.836882 6.740413 2.705415 2.048341 46 H 4.207481 4.672272 5.544084 2.582968 5.136756 47 H 3.481223 4.401039 6.593440 3.918878 5.940890 48 H 4.619413 3.527798 4.881482 3.307972 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482080 6.443348 0.000000 9 N 9.226643 11.342752 7.628482 0.000000 10 C 1.319579 1.359508 5.770128 10.036230 0.000000 11 C 2.201611 1.320761 5.661941 11.376865 2.088952 12 C 2.435769 3.602661 3.348458 10.005698 3.475211 13 C 3.281138 4.363903 2.969617 10.015962 4.256211 14 C 4.615675 5.856867 2.477354 10.048672 5.712440 15 C 5.708994 6.853444 3.164232 10.350422 6.722956 16 C 4.749004 6.427865 1.301753 8.885607 6.008122 17 C 6.099309 8.074730 2.308079 7.753205 7.416369 18 C 5.304610 7.403419 1.381215 6.859983 6.612609 19 C 8.300382 10.467823 6.487942 1.157947 9.191711 20 C 5.693808 7.918945 2.466475 5.385839 6.928494 21 C 6.611554 8.855785 3.731814 4.830907 7.810696 22 C 7.333183 9.587414 4.877087 3.508290 8.431445 23 C 7.243618 9.466403 5.082412 2.596086 8.249685 24 C 6.415888 8.595116 4.250708 3.508462 7.417052 25 C 5.585039 7.778869 2.869287 4.832008 6.711805 26 C 3.966889 4.255789 4.433912 11.371276 4.564696 27 C 4.309442 4.309953 5.216099 11.583687 4.638584 28 C 5.373037 4.838834 6.564555 12.912245 5.451621 29 C 6.065406 5.296590 7.223299 13.976330 6.130117 30 C 5.827474 5.248694 6.683731 13.808649 6.073690 31 C 4.845504 4.745990 5.348106 12.568467 5.338821 32 H 2.099663 2.152073 6.403176 9.774125 1.080750 33 H 3.229925 2.150881 6.134320 12.304605 3.150092 34 H 3.217501 4.979449 1.976963 8.180752 4.341026 35 H 5.108581 6.100740 3.321219 10.943530 6.142664 36 H 6.975682 8.973543 3.350934 7.706434 8.281743 37 H 6.981991 9.175298 4.069056 5.637125 8.205621 38 H 8.167506 10.404960 5.836395 3.487778 9.238068 39 H 6.667226 8.741612 4.893225 3.488136 7.547770 40 H 5.161621 7.248583 2.520735 5.647754 6.258908 41 H 4.109478 4.393242 4.984462 10.807251 4.448871 42 H 7.001834 6.003188 8.298370 14.986528 6.937797 43 H 6.624277 5.926027 7.431453 14.701305 6.846820 44 H 3.264475 3.970735 4.034943 10.905969 4.128855 45 H 2.522227 4.196796 2.734173 9.136989 3.756746 46 H 5.583958 6.872674 2.968141 9.612549 6.585677 47 H 6.624213 7.853821 3.464340 10.531130 7.700268 48 H 6.029486 6.830851 4.169253 11.308414 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754889 2.547283 1.559952 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956878 2.518744 1.506673 2.483359 17 C 7.216371 4.762526 4.810454 3.914174 4.677899 18 C 6.681678 4.355881 4.268419 3.669688 4.344132 19 C 10.416623 8.933521 8.936511 8.922323 9.254535 20 C 7.409508 5.334400 5.286930 4.936466 5.475226 21 C 8.398698 6.367454 6.524058 6.143311 6.765016 22 C 9.285884 7.447343 7.593879 7.342762 7.879336 23 C 9.287211 7.636992 7.628063 7.536794 7.918072 24 C 8.404602 6.804755 6.607465 6.599829 6.859154 25 C 7.419902 5.607595 5.350499 5.236929 5.548532 26 C 3.205169 2.506617 1.523976 2.531177 3.006356 27 C 3.594045 3.568979 2.537009 3.623711 3.675214 28 C 4.222008 4.698985 3.806990 4.768803 4.683468 29 C 4.521125 5.054611 4.348157 5.121302 5.137054 30 C 4.213002 4.367993 3.843130 4.414478 4.679502 31 C 3.557296 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181542 6.619171 7.568813 33 H 1.081515 2.856638 3.538437 4.810239 5.840281 34 H 4.351809 2.646196 1.931005 2.508570 3.070563 35 H 4.876036 2.762128 2.165293 1.092967 2.159861 36 H 8.138705 5.719013 5.868390 4.950106 5.679113 37 H 8.633915 6.514783 6.807192 6.304221 7.042338 38 H 10.124763 8.307055 8.553992 8.274182 8.860385 39 H 8.659696 7.269195 6.956570 7.080029 7.201788 40 H 6.866612 5.127124 4.638581 4.612627 4.771418 41 H 3.908484 3.821083 2.739792 3.875015 3.818868 42 H 5.344760 6.099646 5.431096 6.173066 6.106083 43 H 4.865552 5.044486 4.688204 5.085152 5.396688 44 H 2.735432 1.091195 2.189015 2.810152 4.234038 45 H 3.311899 1.091434 2.178565 2.765693 4.189236 46 H 6.002355 4.198433 2.770035 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239752 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774157 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758572 10.318908 6.777139 27 C 4.886596 7.252283 6.584915 10.595252 7.417064 28 C 6.136645 8.537551 7.934977 11.942425 8.798405 29 C 6.574808 8.974373 8.560386 12.966985 9.573351 30 C 5.854583 8.179594 7.946958 12.749743 9.092333 31 C 4.506719 6.814236 6.585725 11.490158 7.752053 32 H 6.804146 8.042615 7.147522 9.022883 7.256889 33 H 5.687865 7.593069 7.199478 11.312896 8.078847 34 H 2.488029 4.243597 3.227802 7.126640 3.828784 35 H 2.120851 4.259243 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734781 2.724680 4.588539 2.160855 38 H 6.861841 5.068297 4.649363 2.673665 3.405601 39 H 6.185303 5.879679 4.636446 2.673585 3.405832 40 H 3.776382 4.027542 2.685849 4.597476 2.150748 41 H 4.924711 7.180031 6.336575 9.862509 6.983314 42 H 7.639927 10.041113 9.638480 13.991999 10.646736 43 H 6.488474 8.720477 8.631209 13.624333 9.850674 44 H 3.342560 5.069275 4.941295 9.816931 6.063100 45 H 2.572013 3.923565 3.506239 8.053302 4.429949 46 H 2.756918 4.791078 4.173844 8.553390 5.068239 47 H 2.695010 4.494725 4.395685 9.426625 5.580996 48 H 3.437686 5.711744 5.399019 10.228896 6.520747 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038041 9.086333 9.047952 7.954702 6.739814 27 C 8.738534 9.656449 9.421638 8.214843 7.122589 28 C 10.120451 11.042315 10.789786 9.564615 8.492872 29 C 10.854578 11.875526 11.751700 10.584799 9.432906 30 C 10.305532 11.423900 11.461388 10.390634 9.153053 31 C 8.942643 10.082188 10.175399 9.153640 7.886732 32 H 8.057340 8.513218 8.222658 7.434751 6.917446 33 H 9.090624 10.065554 10.130620 9.236263 8.169401 34 H 5.154211 6.040916 5.872246 4.756068 3.572905 35 H 6.798314 8.069829 8.394564 7.545694 6.169638 36 H 2.924806 4.245395 5.261254 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129244 8.760775 7.498915 6.507929 42 H 11.933859 12.945197 12.795227 11.608942 10.477292 43 H 11.013735 12.184163 12.307328 11.285675 10.016066 44 H 7.009821 8.170640 8.489932 7.733017 6.498096 45 H 5.365360 6.456638 6.741995 6.029509 4.847042 46 H 6.425025 7.410666 7.279907 6.124876 4.893513 47 H 6.780315 7.933977 8.075658 7.110558 5.798320 48 H 7.825460 8.926266 8.915581 7.805017 6.523229 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532168 5.462003 6.242865 7.012815 7.067960 33 H 3.045914 3.541847 3.909859 3.885639 3.429389 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022335 4.969870 5.021930 4.066189 36 H 7.287319 8.326281 9.605117 10.008579 9.167333 37 H 8.326608 9.165918 10.529933 11.148000 10.475229 38 H 10.060322 10.675457 12.061574 12.863411 12.365178 39 H 8.191142 8.269018 9.570604 10.685192 10.631331 40 H 5.930234 6.197193 7.547921 8.539861 8.353077 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991179 4.918367 4.970058 4.035702 45 H 3.457269 4.471155 5.688347 6.113936 5.417756 46 H 3.347300 3.693913 4.799853 5.516137 5.289570 47 H 4.007518 4.730847 5.656451 5.989889 5.435208 48 H 2.667808 3.178179 3.938531 4.280689 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969844 4.927917 0.000000 35 H 2.796882 7.125158 4.719163 3.514308 0.000000 36 H 7.806047 8.863871 8.517252 5.284333 5.202041 37 H 9.093731 8.522277 9.255448 5.683271 6.805680 38 H 11.009833 9.281923 10.905767 7.064992 8.938923 39 H 9.467049 7.470052 9.522441 5.036775 8.088370 40 H 7.143075 6.522949 7.582658 2.782119 5.628251 41 H 3.371854 5.124215 4.131596 3.185920 4.516427 42 H 3.388285 7.770965 4.647654 6.937098 6.028660 43 H 2.134574 7.861047 3.941253 6.556686 4.534349 44 H 2.800194 5.165189 2.693356 3.631607 2.579423 45 H 4.099315 4.605135 3.798213 2.526676 3.094749 46 H 4.288235 7.320815 6.178267 2.622835 3.062951 47 H 4.441881 8.546476 6.759161 3.892470 2.514693 48 H 3.111373 7.776527 5.647430 3.724587 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304485 0.000000 38 H 4.709021 2.464096 0.000000 39 H 6.294612 4.960210 4.302439 0.000000 40 H 4.753934 4.298273 4.959765 2.479107 0.000000 41 H 8.256802 8.866049 10.171226 7.448378 5.535022 42 H 11.070793 12.231082 13.937433 11.670306 9.564913 43 H 9.656346 11.097752 13.092242 11.580607 9.260369 44 H 5.955210 7.009396 8.973274 8.261390 6.070379 45 H 4.829197 5.475327 7.278101 6.601174 4.538562 46 H 5.804311 6.860686 8.437845 6.352987 4.008952 47 H 5.388546 6.968594 8.867202 7.527316 5.132939 48 H 6.710731 8.105308 9.917950 8.070460 5.680415 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485550 5.967392 4.507338 0.000000 45 H 4.552384 7.169371 6.067001 1.778024 0.000000 46 H 3.522401 6.479088 6.126367 4.755358 4.377984 47 H 4.895804 6.910310 6.019845 4.914843 4.848756 48 H 3.518344 5.183180 4.621494 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864956822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 4.57D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000120 -0.000002874 -0.000001238 2 9 -0.000001032 -0.000001288 -0.000000202 3 9 0.000000901 0.000002834 0.000000954 4 8 0.000000460 0.000000872 0.000000244 5 7 -0.000002371 0.000000592 0.000000684 6 7 -0.000001873 0.000001443 0.000001392 7 7 -0.000002982 0.000001879 0.000001662 8 7 0.000000591 -0.000000939 -0.000000582 9 7 0.000001302 0.000001264 0.000000161 10 6 -0.000002468 0.000002387 0.000001398 11 6 -0.000002299 0.000001442 0.000001293 12 6 -0.000001294 -0.000000381 0.000000120 13 6 -0.000000165 -0.000000164 0.000000246 14 6 0.000000669 -0.000000990 -0.000000504 15 6 0.000001776 -0.000000924 -0.000000858 16 6 0.000000304 -0.000001455 -0.000000696 17 6 0.000000231 -0.000002580 -0.000001113 18 6 0.000000440 -0.000001477 -0.000000685 19 6 0.000001053 0.000000850 -0.000000062 20 6 0.000000573 -0.000000880 -0.000000498 21 6 0.000000269 -0.000001374 -0.000000630 22 6 0.000000392 -0.000000811 -0.000000495 23 6 0.000001031 0.000000192 -0.000000055 24 6 0.000001273 0.000000769 -0.000000160 25 6 0.000001301 0.000000080 -0.000000228 26 6 -0.000000011 0.000000280 0.000000238 27 6 0.000000633 0.000001369 0.000000370 28 6 0.000000489 0.000001873 0.000000423 29 6 0.000000102 0.000001096 0.000000515 30 6 -0.000000361 0.000000054 0.000000069 31 6 -0.000000617 -0.000000163 -0.000000135 32 1 -0.000002794 0.000002861 0.000001945 33 1 -0.000002559 0.000000809 0.000001059 34 1 0.000000454 0.000000532 0.000000037 35 1 0.000000090 -0.000001716 -0.000000762 36 1 0.000000047 -0.000003226 -0.000001310 37 1 -0.000000251 -0.000002154 -0.000000816 38 1 0.000000076 -0.000001185 -0.000000519 39 1 0.000001814 0.000001534 0.000000137 40 1 0.000001508 0.000000545 -0.000000183 41 1 0.000000829 0.000001979 0.000000611 42 1 0.000000100 0.000001426 0.000000605 43 1 -0.000000827 -0.000000497 0.000000057 44 1 -0.000001878 -0.000000866 0.000000118 45 1 -0.000001471 -0.000000579 0.000000179 46 1 0.000002238 -0.000000188 -0.000000688 47 1 0.000002268 -0.000001617 -0.000001274 48 1 0.000001920 -0.000000636 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003226 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000074 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= 9.09D-12 DEPred=-1.19D-11 R=-7.67D-01 Trust test=-7.67D-01 RLast= 6.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.07662838D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64389 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.158455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962945 7.948361 6.665660 2 9 0 -2.010529 10.803475 2.889458 3 9 0 2.351606 9.527662 -0.056457 4 8 0 1.107019 8.410748 4.443517 5 7 0 1.133729 11.171719 5.057068 6 7 0 2.183331 10.902738 5.859216 7 7 0 2.699697 12.558066 4.411443 8 7 0 -0.483229 7.355942 6.490835 9 7 0 3.712818 4.223703 12.038445 10 6 0 3.095115 11.758202 5.437174 11 6 0 1.460121 12.154718 4.198913 12 6 0 -0.086830 10.393302 5.138229 13 6 0 -0.044889 9.172979 4.183265 14 6 0 -1.330315 8.308378 4.366552 15 6 0 -1.303897 7.079789 3.447398 16 6 0 -1.463444 7.861273 5.799184 17 6 0 -2.194601 7.256460 8.036326 18 6 0 -0.876034 7.013187 7.769889 19 6 0 2.938061 4.697151 11.319809 20 6 0 0.107406 6.424084 8.696802 21 6 0 -0.143016 6.371337 10.074299 22 6 0 0.779585 5.802862 10.938215 23 6 0 1.975689 5.284849 10.427230 24 6 0 2.242289 5.339560 9.054872 25 6 0 1.310036 5.907128 8.199043 26 6 0 0.061701 9.664239 2.744583 27 6 0 1.175953 9.352374 1.966560 28 6 0 1.266836 9.841267 0.672433 29 6 0 0.287982 10.639852 0.103565 30 6 0 -0.828553 10.956989 0.870739 31 6 0 -0.919286 10.467342 2.162868 32 1 0 4.075981 11.811384 5.887833 33 1 0 0.771340 12.538935 3.458891 34 1 0 0.972251 7.973968 5.304238 35 1 0 -2.195418 8.928830 4.119141 36 1 0 -2.751077 7.052202 8.938971 37 1 0 -1.057079 6.791777 10.479517 38 1 0 0.584355 5.765170 12.003834 39 1 0 3.171180 4.936771 8.667208 40 1 0 1.505621 5.946953 7.133773 41 1 0 1.965961 8.735313 2.374568 42 1 0 0.401527 11.001124 -0.911380 43 1 0 -1.627577 11.577882 0.483157 44 1 0 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6.253435 9.556123 5.014115 5.939950 18 C 2.539502 6.282672 8.831305 4.117090 5.356485 19 C 8.188610 11.525908 12.373245 8.026638 9.186815 20 C 3.984471 7.575616 9.554485 4.799635 6.069682 21 C 4.696576 8.646004 10.900356 6.117802 7.060195 22 C 6.071608 9.877923 11.714445 7.006382 7.971069 23 C 6.755280 10.156927 11.315939 6.806663 8.012663 24 C 6.293540 9.271093 10.028384 5.655584 7.157194 25 C 4.977575 7.949343 9.074493 4.518108 6.133433 26 C 5.240950 2.369173 3.620518 2.355909 2.961305 27 C 6.417418 3.620925 2.346378 2.650797 3.586508 28 C 7.575811 4.072120 1.344007 4.036459 4.583978 29 C 7.802162 3.615401 2.349706 4.947212 5.053253 30 C 6.869394 2.344325 3.607781 4.795260 4.628392 31 C 5.549499 1.353413 4.062898 3.679246 3.617653 32 H 8.066873 6.859427 6.597229 4.739737 3.123490 33 H 6.730648 3.327892 4.891082 4.257241 2.134192 34 H 4.164119 4.768045 5.749230 0.974567 3.211352 35 H 2.834639 2.249577 6.202390 3.358529 4.122315 36 H 2.452740 7.156610 10.634049 6.077800 6.865224 37 H 4.417637 8.637811 11.406619 6.613447 7.306605 38 H 6.770950 10.732651 12.756573 8.026871 8.819872 39 H 7.120629 9.728860 9.891932 5.845412 7.487248 40 H 4.918622 7.345973 8.076917 3.669694 5.634642 41 H 6.582316 4.511638 2.585812 2.263554 3.718131 42 H 8.834623 4.505935 2.589361 5.990216 6.015613 43 H 7.292459 2.556685 4.508712 5.761354 5.358213 44 H 4.093984 2.295702 6.139571 3.359635 2.079054 45 H 3.531354 3.836882 6.740415 2.705411 2.048342 46 H 4.207501 4.672281 5.544082 2.582964 5.136756 47 H 3.481254 4.401051 6.593434 3.918875 5.940890 48 H 4.619431 3.527815 4.881475 3.307969 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482103 6.443368 0.000000 9 N 9.226685 11.342803 7.628480 0.000000 10 C 1.319579 1.359508 5.770151 10.036285 0.000000 11 C 2.201611 1.320761 5.661958 11.376903 2.088952 12 C 2.435770 3.602660 3.348467 10.005711 3.475211 13 C 3.281134 4.363902 2.969620 10.015964 4.256206 14 C 4.615675 5.856865 2.477351 10.048667 5.712438 15 C 5.708989 6.853442 3.164217 10.350399 6.722950 16 C 4.749008 6.427864 1.301754 8.885605 6.008125 17 C 6.099298 8.074711 2.308080 7.753204 7.416358 18 C 5.304620 7.403425 1.381215 6.859982 6.612620 19 C 8.300422 10.467871 6.487941 1.157946 9.191763 20 C 5.693830 7.918966 2.466475 5.385838 6.928521 21 C 6.611536 8.855765 3.731810 4.830907 7.810681 22 C 7.333176 9.587407 4.877084 3.508290 8.431442 23 C 7.243655 9.466444 5.082411 2.596086 8.249732 24 C 6.415968 8.595202 4.250709 3.508461 7.417144 25 C 5.585118 7.778949 2.869291 4.832007 6.711892 26 C 3.966879 4.255782 4.433914 11.371278 4.564682 27 C 4.309432 4.309955 5.216099 11.583688 4.638572 28 C 5.373025 4.838832 6.564555 12.912246 5.451606 29 C 6.065391 5.296577 7.223299 13.976331 6.130097 30 C 5.827460 5.248675 6.683732 13.808651 6.073668 31 C 4.845491 4.745973 5.348108 12.568470 5.338803 32 H 2.099662 2.152073 6.403200 9.774192 1.080750 33 H 3.229926 2.150880 6.134334 12.304639 3.150091 34 H 3.217516 4.979469 1.976965 8.180754 4.341043 35 H 5.108582 6.100734 3.321220 10.943530 6.142662 36 H 6.975665 8.973516 3.350934 7.706431 8.281726 37 H 6.981936 9.175237 4.069050 5.637125 8.205566 38 H 8.167476 10.404928 5.836390 3.487779 9.238040 39 H 6.667340 8.741737 4.893229 3.488134 7.547902 40 H 5.161743 7.248705 2.520742 5.647753 6.259038 41 H 4.109471 4.393254 4.984461 10.807250 4.448866 42 H 7.001819 6.003174 8.298370 14.986529 6.937774 43 H 6.624262 5.926002 7.431454 14.701308 6.846796 44 H 3.264479 3.970735 4.034945 10.905979 4.128857 45 H 2.522233 4.196798 2.734183 9.137001 3.756751 46 H 5.583950 6.872674 2.968122 9.612519 6.585670 47 H 6.624210 7.853819 3.464321 10.531100 7.700264 48 H 6.029480 6.830848 4.169240 11.308390 6.893001 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340070 1.550130 0.000000 14 C 4.754888 2.547282 1.559951 0.000000 15 C 5.827475 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956873 2.518742 1.506672 2.483359 17 C 7.216346 4.762503 4.810445 3.914175 4.677908 18 C 6.681678 4.355875 4.268416 3.669686 4.344126 19 C 10.416658 8.933534 8.936514 8.922319 9.254514 20 C 7.409522 5.334403 5.286930 4.936463 5.475214 21 C 8.398673 6.367428 6.524040 6.143304 6.765011 22 C 9.285871 7.447325 7.593866 7.342755 7.879327 23 C 9.287241 7.637002 7.628065 7.536790 7.918052 24 C 8.404672 6.804792 6.607484 6.599828 6.859125 25 C 7.419969 5.607634 5.350520 5.236930 5.548505 26 C 3.205173 2.506618 1.523977 2.531176 3.006358 27 C 3.594062 3.568982 2.537009 3.623709 3.675211 28 C 4.222023 4.698989 3.806991 4.768800 4.683467 29 C 4.521128 5.054613 4.348158 5.121300 5.137056 30 C 4.212994 4.367994 3.843130 4.414477 4.679509 31 C 3.557287 3.090508 2.553811 3.112281 3.643276 32 H 3.132580 4.461150 5.181535 6.619168 7.568804 33 H 1.081515 2.856637 3.538448 4.810241 5.840293 34 H 4.351831 2.646203 1.931005 2.508565 3.070547 35 H 4.876031 2.762130 2.165293 1.092967 2.159861 36 H 8.138673 5.718985 5.868380 4.950107 5.679125 37 H 8.633852 6.514730 6.807160 6.304211 7.042341 38 H 10.124726 8.307022 8.553970 8.274174 8.860379 39 H 8.659800 7.269253 6.956601 7.080031 7.201754 40 H 6.866718 5.127193 4.638623 4.612632 4.771380 41 H 3.908509 3.821087 2.739792 3.875011 3.818861 42 H 5.344763 6.099649 5.431097 6.173064 6.106086 43 H 4.865538 5.044485 4.688204 5.085152 5.396696 44 H 2.735429 1.091195 2.189015 2.810147 4.234035 45 H 3.311899 1.091435 2.178564 2.765693 4.189234 46 H 6.002361 4.198429 2.770033 2.164948 1.092005 47 H 6.785666 4.710258 3.502132 2.169575 1.092006 48 H 5.788164 4.239754 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608747 5.702041 0.000000 20 C 3.595729 2.535411 1.474233 4.227892 0.000000 21 C 4.715935 3.024198 2.501918 3.721187 1.401068 22 C 5.973096 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539946 4.939427 3.765123 2.454939 2.421185 25 C 4.155742 3.758943 2.487256 3.722055 1.400474 26 C 3.861003 6.236252 5.758570 10.318910 6.777138 27 C 4.886594 7.252278 6.584912 10.595253 7.417063 28 C 6.136643 8.537546 7.934974 11.942426 8.798404 29 C 6.574806 8.974366 8.560383 12.966986 9.573350 30 C 5.854581 8.179586 7.946955 12.749746 9.092332 31 C 4.506717 6.814228 6.585723 11.490161 7.752053 32 H 6.804151 8.042608 7.147537 9.022945 7.256921 33 H 5.687860 7.593040 7.199475 11.312926 8.078857 34 H 2.488027 4.243591 3.227799 7.126642 3.828783 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601586 2.936682 37 H 4.818139 2.734788 2.724680 4.588539 2.160855 38 H 6.861837 5.068300 4.649363 2.673666 3.405600 39 H 6.185306 5.879675 4.636446 2.673584 3.405832 40 H 3.776386 4.027536 2.685848 4.597476 2.150748 41 H 4.924710 7.180027 6.336572 9.862508 6.983313 42 H 7.639925 10.041107 9.638477 13.992000 10.646735 43 H 6.488472 8.720468 8.631206 13.624336 9.850673 44 H 3.342546 5.069242 4.941282 9.816939 6.063096 45 H 2.572008 3.923539 3.506232 8.053312 4.429951 46 H 2.756917 4.791086 4.173836 8.553362 5.068221 47 H 2.695010 4.494739 4.395678 9.426597 5.580980 48 H 3.437687 5.711753 5.399014 10.228874 6.520736 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038025 9.086319 9.047954 7.954720 6.739833 27 C 8.738517 9.656435 9.421638 8.214860 7.122607 28 C 10.120434 11.042302 10.789786 9.564631 8.492889 29 C 10.854562 11.875512 11.751701 10.584815 9.432922 30 C 10.305517 11.423888 11.461390 10.390651 9.153070 31 C 8.942628 10.082175 10.175401 9.153657 7.886750 32 H 8.057329 8.513221 8.222713 7.434855 6.917541 33 H 9.090596 10.065538 10.130645 9.236325 8.169461 34 H 5.154195 6.040903 5.872247 4.756086 3.572928 35 H 6.798311 8.069827 8.394565 7.545698 6.169642 36 H 2.924812 4.245398 5.261251 5.280178 4.283844 37 H 1.084657 2.135812 3.386923 3.876129 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325985 9.129229 8.760774 7.498931 6.507947 42 H 11.933843 12.945183 12.795228 11.608958 10.477308 43 H 11.013720 12.184151 12.307330 11.285691 10.016082 44 H 7.009791 8.170618 8.489938 7.733048 6.498127 45 H 5.365330 6.456618 6.742004 6.029546 4.847082 46 H 6.425016 7.410652 7.279882 6.124840 4.893478 47 H 6.780315 7.933970 8.075633 7.110516 5.798278 48 H 7.825454 8.926255 8.915562 7.804991 6.523205 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386378 0.000000 29 C 2.824535 2.432456 1.385461 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384768 32 H 5.532151 5.461984 6.242840 7.012787 7.067933 33 H 3.045932 3.541883 3.909896 3.885662 3.429394 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743141 4.022329 4.969863 5.021924 4.066185 36 H 7.287311 8.326275 9.605111 10.008572 9.167324 37 H 8.326578 9.165888 10.529903 11.147970 10.475200 38 H 10.060300 10.675434 12.061551 12.863389 12.365157 39 H 8.191172 8.269048 9.570634 10.685221 10.631360 40 H 5.930271 6.197230 7.547955 8.539893 8.353109 41 H 2.150819 1.082289 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145341 1.083293 2.165870 43 H 3.410240 3.874681 3.380723 2.166416 1.083590 44 H 2.746989 3.991187 4.918376 4.970066 4.035707 45 H 3.457270 4.471156 5.688349 6.113938 5.417758 46 H 3.347301 3.693911 4.799853 5.516141 5.289577 47 H 4.007519 4.730843 5.656448 5.989891 5.435214 48 H 2.667811 3.178174 3.938528 4.280693 3.910539 31 32 33 34 35 31 C 0.000000 32 H 6.374520 0.000000 33 H 2.971429 4.165302 0.000000 34 H 4.434303 4.969858 4.927941 0.000000 35 H 2.796879 7.125155 4.719157 3.514306 0.000000 36 H 7.806037 8.863858 8.517214 5.284326 5.202043 37 H 9.093701 8.522225 9.255383 5.683243 6.805673 38 H 11.009813 9.281898 10.905729 7.064972 8.938919 39 H 9.467078 7.470200 9.522536 5.036806 8.088376 40 H 7.143108 6.523088 7.582754 2.782170 5.628258 41 H 3.371854 5.124200 4.131637 3.185919 4.516421 42 H 3.388285 7.770934 4.647676 6.937097 6.028654 43 H 2.134573 7.861019 3.941246 6.556686 4.534346 44 H 2.800198 5.165193 2.693350 3.631611 2.579420 45 H 4.099316 4.605141 3.798210 2.526680 3.094756 46 H 4.288241 7.320803 6.178282 2.622814 3.062951 47 H 4.441887 8.546469 6.759169 3.892455 2.514695 48 H 3.111384 7.776514 5.647446 3.724572 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304503 0.000000 38 H 4.709028 2.464097 0.000000 39 H 6.294603 4.960210 4.302440 0.000000 40 H 4.753923 4.298273 4.959765 2.479108 0.000000 41 H 8.256797 8.866019 10.171203 7.448409 5.535061 42 H 11.070786 12.231053 13.937410 11.670334 9.564944 43 H 9.656335 11.097723 13.092221 11.580635 9.260399 44 H 5.955172 7.009339 8.973238 8.261440 6.070436 45 H 4.829166 5.475269 7.278065 6.601230 4.538633 46 H 5.804323 6.860686 8.437836 6.352943 4.008903 47 H 5.388566 6.968610 8.867204 7.527262 5.132878 48 H 6.710743 8.105308 9.917943 8.070428 5.680383 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485557 5.967401 4.507342 0.000000 45 H 4.552385 7.169373 6.067002 1.778024 0.000000 46 H 3.522393 6.479093 6.126376 4.755354 4.377977 47 H 4.895796 6.910312 6.019854 4.914839 4.848755 48 H 3.518334 5.183184 4.621506 4.442045 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358670 0.0722452 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865564604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000003 0.000013 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3049 812. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000002926 -0.000001164 2 9 -0.000000912 -0.000001366 -0.000000341 3 9 0.000001125 0.000002795 0.000000794 4 8 0.000000337 0.000000792 0.000000174 5 7 -0.000001475 0.000000861 0.000000991 6 7 -0.000002193 0.000001256 0.000000795 7 7 -0.000002782 0.000002404 0.000001687 8 7 0.000000615 -0.000000812 -0.000000461 9 7 0.000001319 0.000001241 0.000000209 10 6 -0.000002772 0.000002049 0.000001832 11 6 -0.000002568 0.000000956 0.000000957 12 6 -0.000001688 -0.000000166 0.000000522 13 6 0.000000073 0.000000217 -0.000000310 14 6 0.000000222 -0.000001326 -0.000000688 15 6 0.000001935 -0.000000778 -0.000000841 16 6 0.000000607 -0.000001572 -0.000000818 17 6 0.000000118 -0.000002577 -0.000001121 18 6 0.000000446 -0.000001480 -0.000000706 19 6 0.000001150 0.000000815 0.000000006 20 6 0.000000716 -0.000000901 -0.000000623 21 6 0.000000133 -0.000001384 -0.000000597 22 6 0.000000495 -0.000000919 -0.000000386 23 6 0.000000930 0.000000255 -0.000000295 24 6 0.000001543 0.000000649 0.000000178 25 6 0.000001003 0.000000332 -0.000000292 26 6 -0.000000090 0.000000482 0.000000169 27 6 0.000000331 0.000001545 0.000000473 28 6 0.000000523 0.000001691 0.000000821 29 6 -0.000000022 0.000001146 0.000000407 30 6 -0.000000528 0.000000094 0.000000181 31 6 -0.000000333 -0.000000407 0.000000246 32 1 -0.000002762 0.000002941 0.000001924 33 1 -0.000002613 0.000000705 0.000000952 34 1 0.000000555 0.000000555 0.000000176 35 1 0.000000145 -0.000001738 -0.000000717 36 1 0.000000036 -0.000003208 -0.000001351 37 1 -0.000000255 -0.000002263 -0.000000870 38 1 0.000000061 -0.000001262 -0.000000544 39 1 0.000001790 0.000001615 0.000000139 40 1 0.000001502 0.000000601 -0.000000184 41 1 0.000000865 0.000001966 0.000000542 42 1 0.000000087 0.000001466 0.000000513 43 1 -0.000000791 -0.000000473 -0.000000016 44 1 -0.000001741 -0.000000904 0.000000132 45 1 -0.000001412 -0.000000528 0.000000160 46 1 0.000002188 -0.000000238 -0.000000693 47 1 0.000002204 -0.000001614 -0.000001266 48 1 0.000001881 -0.000000587 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003208 RMS 0.000001233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000084 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 2.27D-11 DEPred=-3.16D-11 R=-7.20D-01 Trust test=-7.20D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.20475891D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023889D-03 Quartic linear search produced a step of -0.71856. Iteration 1 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61897 0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04971 -0.00000 -0.00000 0.00000 -0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64389 -0.00000 -0.00000 0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 0.00000 0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 0.00000 2.61814 R48 2.62922 0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 0.00000 -0.00000 2.11178 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 0.00000 1.90217 A17 1.85986 0.00000 -0.00000 0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 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0.00420 -0.00000 0.00000 -0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02612 D103 0.00056 -0.00000 -0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 -0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 -0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 -0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 -0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 -0.00000 0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 -0.00000 0.00000 -0.00000 -3.13627 D113 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 -0.00000 0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 -0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.741172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962958 7.948327 6.665650 2 9 0 -2.010531 10.803480 2.889460 3 9 0 2.351598 9.527664 -0.056462 4 8 0 1.107009 8.410735 4.443507 5 7 0 1.133746 11.171698 5.057070 6 7 0 2.183337 10.902710 5.859230 7 7 0 2.699734 12.558029 4.411458 8 7 0 -0.483231 7.355952 6.490837 9 7 0 3.712835 4.223747 12.038453 10 6 0 3.095132 11.758165 5.437196 11 6 0 1.460156 12.154690 4.198914 12 6 0 -0.086824 10.393297 5.138227 13 6 0 -0.044895 9.172974 4.183261 14 6 0 -1.330326 8.308383 4.366552 15 6 0 -1.303926 7.079800 3.447390 16 6 0 -1.463450 7.861270 5.799182 17 6 0 -2.194610 7.256432 8.036316 18 6 0 -0.876038 7.013183 7.769887 19 6 0 2.938075 4.697187 11.319814 20 6 0 0.107407 6.424091 8.696801 21 6 0 -0.143031 6.371313 10.074295 22 6 0 0.779575 5.802847 10.938212 23 6 0 1.975699 5.284876 10.427233 24 6 0 2.242315 5.339618 9.054880 25 6 0 1.310057 5.907177 8.199049 26 6 0 0.061694 9.664238 2.744580 27 6 0 1.175945 9.352372 1.966556 28 6 0 1.266829 9.841268 0.672429 29 6 0 0.287977 10.639858 0.103565 30 6 0 -0.828557 10.956996 0.870741 31 6 0 -0.919291 10.467346 2.162869 32 1 0 4.075995 11.811339 5.887865 33 1 0 0.771387 12.538909 3.458882 34 1 0 0.972246 7.973965 5.304235 35 1 0 -2.195426 8.928844 4.119151 36 1 0 -2.751088 7.052160 8.938957 37 1 0 -1.057111 6.791720 10.479508 38 1 0 0.584332 5.765131 12.003828 39 1 0 3.171222 4.936861 8.667220 40 1 0 1.505655 5.947025 7.133783 41 1 0 1.965952 8.735307 2.374560 42 1 0 0.401522 11.001133 -0.911379 43 1 0 -1.627579 11.577892 0.483161 44 1 0 -0.935378 11.038198 4.904209 45 1 0 -0.170931 10.053448 6.171986 46 1 0 -0.416192 6.479055 3.655977 47 1 0 -2.191965 6.465894 3.611655 48 1 0 -1.283453 7.386410 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828936 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660083 4.226031 4.800651 0.000000 5 N 5.455331 3.836743 5.507651 2.828444 0.000000 6 N 5.988576 5.139835 6.075728 3.061485 1.348130 7 N 7.641781 5.251811 5.409863 4.442730 2.188846 8 N 2.555487 5.214212 7.457862 2.798748 4.385227 9 N 9.343753 12.639378 13.276726 9.055628 10.181622 10 C 7.261159 5.785342 5.975638 4.018127 2.082180 11 C 6.583481 3.947925 5.079780 3.768519 1.345083 12 C 4.072229 2.987616 5.803449 2.416283 1.449926 13 C 4.022078 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978252 5.882709 2.440696 3.840188 15 C 3.723430 3.830975 5.624222 2.928522 5.027618 16 C 1.734033 4.174012 7.184708 2.957537 4.272598 17 C 1.716917 6.253444 9.556127 5.014118 5.939964 18 C 2.539502 6.282673 8.831307 4.117090 5.356477 19 C 8.188611 11.525900 12.373242 8.026634 9.186776 20 C 3.984471 7.575613 9.554484 4.799633 6.069661 21 C 4.696575 8.646011 10.900365 6.117811 7.060198 22 C 6.071608 9.877926 11.714452 7.006390 7.971062 23 C 6.755281 10.156921 11.315936 6.806659 8.012628 24 C 6.293541 9.271078 10.028371 5.655568 7.157134 25 C 4.977576 7.949328 9.074480 4.518089 6.133375 26 C 5.240960 2.369173 3.620518 2.355908 2.961308 27 C 6.417425 3.620924 2.346378 2.650796 3.586504 28 C 7.575818 4.072120 1.344007 4.036458 4.583975 29 C 7.802172 3.615401 2.349706 4.947211 5.053256 30 C 6.869406 2.344325 3.607781 4.795260 4.628400 31 C 5.549511 1.353413 4.062899 3.679245 3.617662 32 H 8.066888 6.859447 6.597253 4.739743 3.123490 33 H 6.730687 3.327916 4.891044 4.257223 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211334 35 H 2.834639 2.249575 6.202399 3.358529 4.122314 36 H 2.452739 7.156622 10.634053 6.077805 6.865244 37 H 4.417636 8.637827 11.406636 6.613466 7.306633 38 H 6.770950 10.732659 12.756586 8.026884 8.819879 39 H 7.120630 9.728838 9.891910 5.845385 7.487167 40 H 4.918624 7.345951 8.076894 3.669655 5.634559 41 H 6.582321 4.511638 2.585811 2.263553 3.718121 42 H 8.834632 4.505934 2.589361 5.990215 6.015616 43 H 7.292472 2.556686 4.508712 5.761353 5.358224 44 H 4.094027 2.295705 6.139559 3.359636 2.079054 45 H 3.531382 3.836881 6.740413 2.705416 2.048342 46 H 4.207482 4.672271 5.544085 2.582969 5.136757 47 H 3.481224 4.401038 6.593443 3.918879 5.940890 48 H 4.619414 3.527797 4.881485 3.307974 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482075 6.443344 0.000000 9 N 9.226630 11.342737 7.628481 0.000000 10 C 1.319579 1.359508 5.770123 10.036214 0.000000 11 C 2.201611 1.320761 5.661938 11.376853 2.088952 12 C 2.435770 3.602661 3.348455 10.005691 3.475211 13 C 3.281139 4.363903 2.969615 10.015958 4.256211 14 C 4.615674 5.856867 2.477354 10.048671 5.712439 15 C 5.708994 6.853445 3.164233 10.350425 6.722956 16 C 4.749001 6.427863 1.301753 8.885606 6.008120 17 C 6.099300 8.074722 2.308079 7.753204 7.416361 18 C 5.304601 7.403411 1.381215 6.859983 6.612601 19 C 8.300368 10.467809 6.487942 1.157946 9.191696 20 C 5.693797 7.918934 2.466475 5.385839 6.928483 21 C 6.611529 8.855760 3.731812 4.830907 7.810670 22 C 7.333158 9.587388 4.877086 3.508290 8.431417 23 C 7.243606 9.466390 5.082412 2.596086 8.249671 24 C 6.415890 8.595118 4.250709 3.508462 7.417053 25 C 5.585044 7.778874 2.869289 4.832008 6.711809 26 C 3.966891 4.255791 4.433911 11.371272 4.564697 27 C 4.309443 4.309955 5.216098 11.583683 4.638584 28 C 5.373038 4.838836 6.564554 12.912241 5.451622 29 C 6.065407 5.296593 7.223298 13.976326 6.130119 30 C 5.827476 5.248697 6.683730 13.808645 6.073691 31 C 4.845506 4.745993 5.348105 12.568464 5.338823 32 H 2.099663 2.152073 6.403170 9.774107 1.080750 33 H 3.229925 2.150880 6.134318 12.304595 3.150092 34 H 3.217499 4.979448 1.976962 8.180749 4.341024 35 H 5.108579 6.100739 3.321219 10.943529 6.142663 36 H 6.975672 8.973533 3.350934 7.706433 8.281733 37 H 6.981956 9.175262 4.069053 5.637125 8.205584 38 H 8.167473 10.404926 5.836393 3.487778 9.238032 39 H 6.667239 8.741625 4.893227 3.488135 7.547783 40 H 5.161642 7.248603 2.520738 5.647754 6.258929 41 H 4.109478 4.393243 4.984461 10.807247 4.448871 42 H 7.001835 6.003190 8.298369 14.986524 6.937798 43 H 6.624279 5.926029 7.431452 14.701301 6.846822 44 H 3.264476 3.970735 4.034942 10.905964 4.128855 45 H 2.522229 4.196797 2.734169 9.136984 3.756747 46 H 5.583958 6.872675 2.968142 9.612553 6.585677 47 H 6.624212 7.853821 3.464341 10.531135 7.700268 48 H 6.029488 6.830853 4.169254 11.308417 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754889 2.547282 1.559951 0.000000 15 C 5.827474 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956877 2.518744 1.506673 2.483359 17 C 7.216364 4.762521 4.810452 3.914174 4.677902 18 C 6.681672 4.355876 4.268416 3.669688 4.344135 19 C 10.416612 8.933515 8.936508 8.922323 9.254538 20 C 7.409500 5.334395 5.286927 4.936466 5.475229 21 C 8.398676 6.367439 6.524049 6.143308 6.765020 22 C 9.285862 7.447329 7.593871 7.342759 7.879341 23 C 9.287200 7.636986 7.628060 7.536794 7.918075 24 C 8.404605 6.804758 6.607467 6.599830 6.859155 25 C 7.419907 5.607600 5.350503 5.236931 5.548533 26 C 3.205173 2.506617 1.523976 2.531177 3.006356 27 C 3.594049 3.568978 2.537009 3.623712 3.675216 28 C 4.222012 4.698985 3.806990 4.768804 4.683470 29 C 4.521129 5.054611 4.348157 5.121302 5.137055 30 C 4.213006 4.367993 3.843130 4.414478 4.679503 31 C 3.557299 3.090508 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181542 6.619170 7.568813 33 H 1.081515 2.856637 3.538440 4.810241 5.840285 34 H 4.351809 2.646196 1.931005 2.508570 3.070564 35 H 4.876036 2.762126 2.165293 1.092967 2.159861 36 H 8.138697 5.719007 5.868388 4.950106 5.679116 37 H 8.633883 6.514760 6.807178 6.304217 7.042343 38 H 10.124733 8.307036 8.553981 8.274179 8.860390 39 H 8.659708 7.269205 6.956576 7.080031 7.201789 40 H 6.866631 5.127140 4.638591 4.612631 4.771416 41 H 3.908487 3.821083 2.739791 3.875016 3.818870 42 H 5.344763 6.099646 5.431097 6.173067 6.106085 43 H 4.865555 5.044485 4.688204 5.085152 5.396688 44 H 2.735431 1.091195 2.189015 2.810151 4.234036 45 H 3.311899 1.091435 2.178565 2.765690 4.189235 46 H 6.002357 4.198433 2.770035 2.164948 1.092005 47 H 6.785666 4.710258 3.502132 2.169575 1.092006 48 H 5.788162 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024197 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263911 1.438140 2.789753 24 C 5.539945 4.939428 3.765124 2.454939 2.421185 25 C 4.155741 3.758944 2.487256 3.722055 1.400473 26 C 3.861004 6.236258 5.758571 10.318905 6.777136 27 C 4.886596 7.252283 6.584913 10.595249 7.417062 28 C 6.136645 8.537551 7.934976 11.942422 8.798403 29 C 6.574809 8.974372 8.560385 12.966981 9.573349 30 C 5.854583 8.179594 7.946957 12.749739 9.092331 31 C 4.506719 6.814235 6.585724 11.490155 7.752051 32 H 6.804143 8.042606 7.147512 9.022865 7.256877 33 H 5.687865 7.593063 7.199473 11.312886 8.078841 34 H 2.488030 4.243596 3.227800 7.126637 3.828781 35 H 2.120851 4.259243 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818142 2.734784 2.724680 4.588539 2.160855 38 H 6.861839 5.068298 4.649363 2.673665 3.405600 39 H 6.185305 5.879677 4.636446 2.673585 3.405832 40 H 3.776384 4.027539 2.685848 4.597476 2.150748 41 H 4.924711 7.180030 6.336574 9.862505 6.983312 42 H 7.639928 10.041113 9.638479 13.991995 10.646734 43 H 6.488475 8.720476 8.631208 13.624329 9.850672 44 H 3.342560 5.069271 4.941292 9.816926 6.063096 45 H 2.572009 3.923557 3.506233 8.053296 4.429943 46 H 2.756918 4.791081 4.173847 8.553394 5.068242 47 H 2.695011 4.494728 4.395688 9.426630 5.581000 48 H 3.437687 5.711747 5.399021 10.228898 6.520750 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038033 9.086325 9.047949 7.954705 6.739818 27 C 8.738526 9.656441 9.421634 8.214845 7.122592 28 C 10.120443 11.042308 10.789782 9.564617 8.492876 29 C 10.854570 11.875518 11.751696 10.584802 9.432909 30 C 10.305525 11.423893 11.461385 10.390637 9.153056 31 C 8.942635 10.082180 10.175396 9.153642 7.886736 32 H 8.057311 8.513188 8.222641 7.434752 6.917450 33 H 9.090604 10.065534 10.130611 9.236266 8.169407 34 H 5.154203 6.040909 5.872243 4.756070 3.572909 35 H 6.798310 8.069826 8.394563 7.545695 6.169639 36 H 2.924809 4.245396 5.261253 5.280182 4.283848 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325995 9.129236 8.760771 7.498917 6.507932 42 H 11.933851 12.945189 12.795224 11.608944 10.477295 43 H 11.013728 12.184155 12.307325 11.285678 10.016069 44 H 7.009808 8.170627 8.489928 7.733021 6.498101 45 H 5.365343 6.456623 6.741990 6.029513 4.847048 46 H 6.425031 7.410672 7.279911 6.124877 4.893514 47 H 6.780323 7.933985 8.075663 7.110558 5.798319 48 H 7.825463 8.926269 8.915584 7.805019 6.523230 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532169 5.462003 6.242865 7.012815 7.067961 33 H 3.045920 3.541853 3.909865 3.885645 3.429395 34 H 3.199681 3.616849 5.002721 5.884061 5.638904 35 H 2.743144 4.022335 4.969871 5.021931 4.066190 36 H 7.287318 8.326280 9.605117 10.008579 9.167332 37 H 8.326595 9.165906 10.529921 11.147987 10.475217 38 H 10.060311 10.675446 12.061563 12.863400 12.365167 39 H 8.191148 8.269025 9.570611 10.685198 10.631338 40 H 5.930244 6.197204 7.547930 8.539870 8.353086 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991178 4.918365 4.970057 4.035700 45 H 3.457269 4.471155 5.688348 6.113936 5.417756 46 H 3.347299 3.693913 4.799854 5.516137 5.289570 47 H 4.007518 4.730848 5.656453 5.989890 5.435209 48 H 2.667808 3.178181 3.938534 4.280691 3.910529 31 32 33 34 35 31 C 0.000000 32 H 6.374543 0.000000 33 H 2.971433 4.165303 0.000000 34 H 4.434303 4.969841 4.927918 0.000000 35 H 2.796882 7.125156 4.719164 3.514308 0.000000 36 H 7.806046 8.863860 8.517245 5.284331 5.202041 37 H 9.093718 8.522238 9.255419 5.683260 6.805674 38 H 11.009823 9.281883 10.905740 7.064983 8.938919 39 H 9.467056 7.470065 9.522453 5.036781 8.088372 40 H 7.143084 6.522970 7.582676 2.782132 5.628254 41 H 3.371854 5.124213 4.131601 3.185920 4.516428 42 H 3.388285 7.770966 4.647660 6.937098 6.028661 43 H 2.134573 7.861048 3.941258 6.556686 4.534350 44 H 2.800193 5.165190 2.693354 3.631607 2.579420 45 H 4.099314 4.605137 3.798212 2.526676 3.094745 46 H 4.288234 7.320814 6.178270 2.622836 3.062951 47 H 4.441881 8.546475 6.759165 3.892472 2.514694 48 H 3.111373 7.776528 5.647435 3.724589 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304492 0.000000 38 H 4.709024 2.464096 0.000000 39 H 6.294608 4.960210 4.302439 0.000000 40 H 4.753929 4.298273 4.959765 2.479108 0.000000 41 H 8.256801 8.866037 10.171215 7.448385 5.535033 42 H 11.070793 12.231070 13.937421 11.670312 9.564922 43 H 9.656346 11.097740 13.092231 11.580613 9.260377 44 H 5.955206 7.009375 8.973257 8.261399 6.070394 45 H 4.829189 5.475302 7.278081 6.601184 4.538579 46 H 5.804315 6.860693 8.437852 6.352987 4.008950 47 H 5.388550 6.968605 8.867212 7.527313 5.132933 48 H 6.710734 8.105311 9.917954 8.070461 5.680415 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485549 5.967390 4.507336 0.000000 45 H 4.552385 7.169370 6.067000 1.778024 0.000000 46 H 3.522402 6.479089 6.126367 4.755357 4.377983 47 H 4.895806 6.910312 6.019845 4.914842 4.848754 48 H 3.518347 5.183182 4.621493 4.442041 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867392737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-120094.chk" B after Tr= 0.000004 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000015 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2260 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2418 614. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000094 -0.000002795 -0.000001127 2 9 -0.000000950 -0.000001339 -0.000000319 3 9 0.000001070 0.000002798 0.000000811 4 8 0.000000441 0.000000907 0.000000271 5 7 -0.000001805 0.000000773 0.000000985 6 7 -0.000002129 0.000001409 0.000000903 7 7 -0.000002750 0.000002285 0.000001606 8 7 0.000000635 -0.000000997 -0.000000515 9 7 0.000001289 0.000001250 0.000000169 10 6 -0.000002665 0.000002055 0.000001725 11 6 -0.000002695 0.000001007 0.000001176 12 6 -0.000001338 -0.000000180 0.000000270 13 6 -0.000000077 0.000000020 -0.000000108 14 6 0.000000491 -0.000001110 -0.000000668 15 6 0.000001856 -0.000000841 -0.000000828 16 6 0.000000359 -0.000001508 -0.000000699 17 6 0.000000087 -0.000002580 -0.000001106 18 6 0.000000456 -0.000001425 -0.000000825 19 6 0.000001044 0.000000876 -0.000000090 20 6 0.000000619 -0.000000897 -0.000000524 21 6 0.000000214 -0.000001333 -0.000000548 22 6 0.000000546 -0.000000905 -0.000000477 23 6 0.000000981 0.000000216 -0.000000132 24 6 0.000001369 0.000000708 0.000000080 25 6 0.000001237 0.000000116 -0.000000298 26 6 -0.000000025 0.000000479 0.000000059 27 6 0.000000311 0.000001459 0.000000587 28 6 0.000000537 0.000001732 0.000000682 29 6 0.000000023 0.000001172 0.000000380 30 6 -0.000000549 0.000000069 0.000000268 31 6 -0.000000323 -0.000000377 0.000000106 32 1 -0.000002733 0.000002916 0.000001936 33 1 -0.000002561 0.000000819 0.000001004 34 1 0.000000457 0.000000496 0.000000082 35 1 0.000000099 -0.000001795 -0.000000764 36 1 0.000000042 -0.000003230 -0.000001336 37 1 -0.000000250 -0.000002187 -0.000000836 38 1 0.000000060 -0.000001209 -0.000000537 39 1 0.000001799 0.000001565 0.000000128 40 1 0.000001500 0.000000570 -0.000000188 41 1 0.000000838 0.000001987 0.000000553 42 1 0.000000104 0.000001451 0.000000519 43 1 -0.000000823 -0.000000477 0.000000001 44 1 -0.000001824 -0.000000947 0.000000166 45 1 -0.000001439 -0.000000526 0.000000168 46 1 0.000002228 -0.000000214 -0.000000695 47 1 0.000002246 -0.000001629 -0.000001269 48 1 0.000001907 -0.000000635 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003230 RMS 0.000001225 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 0.000000048 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 1.73D-11 DEPred=-2.74D-11 R=-6.30D-01 Trust test=-6.30D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.53645503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 -0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 -0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 -0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 -0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 0.00000 0.00000 0.00000 0.00000 -3.11269 D5 1.23919 -0.00000 0.00000 0.00002 0.00002 1.23921 D6 -0.88044 0.00000 0.00000 0.00002 0.00002 -0.88043 D7 -2.97872 0.00000 0.00000 0.00002 0.00002 -2.97870 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 0.00000 0.00000 -0.00000 -0.00000 3.08485 D10 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 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-0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000037 0.000004 NO Predicted change in Energy=-2.272922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962936 7.948385 6.665669 2 9 0 -2.010531 10.803468 2.889454 3 9 0 2.351610 9.527663 -0.056457 4 8 0 1.107023 8.410754 4.443519 5 7 0 1.133726 11.171727 5.057062 6 7 0 2.183331 10.902751 5.859207 7 7 0 2.699686 12.558082 4.411433 8 7 0 -0.483227 7.355940 6.490837 9 7 0 3.712806 4.223671 12.038442 10 6 0 3.095109 11.758221 5.437164 11 6 0 1.460111 12.154726 4.198904 12 6 0 -0.086830 10.393306 5.138228 13 6 0 -0.044886 9.172981 4.183265 14 6 0 -1.330310 8.308377 4.366554 15 6 0 -1.303888 7.079785 3.447405 16 6 0 -1.463439 7.861278 5.799188 17 6 0 -2.194594 7.256482 8.036334 18 6 0 -0.876031 7.013194 7.769894 19 6 0 2.938052 4.697126 11.319806 20 6 0 0.107406 6.424083 8.696805 21 6 0 -0.143018 6.371329 10.074302 22 6 0 0.779580 5.802845 10.938216 23 6 0 1.975684 5.284833 10.427230 24 6 0 2.242287 5.339551 9.054873 25 6 0 1.310036 5.907128 8.199045 26 6 0 0.061703 9.664239 2.744583 27 6 0 1.175956 9.352376 1.966561 28 6 0 1.266838 9.841266 0.672432 29 6 0 0.287981 10.639846 0.103562 30 6 0 -0.828555 10.956981 0.870735 31 6 0 -0.919287 10.467338 2.162866 32 1 0 4.075976 11.811408 5.887821 33 1 0 0.771328 12.538939 3.458882 34 1 0 0.972255 7.973973 5.304241 35 1 0 -2.195415 8.928826 4.119139 36 1 0 -2.751069 7.052233 8.938982 37 1 0 -1.057081 6.791767 10.479520 38 1 0 0.584347 5.765147 12.003834 39 1 0 3.171177 4.936763 8.667208 40 1 0 1.505623 5.946958 7.133776 41 1 0 1.965966 8.735318 2.374570 42 1 0 0.401525 11.001116 -0.911384 43 1 0 -1.627582 11.577870 0.483152 44 1 0 -0.935397 11.038191 4.904215 45 1 0 -0.170925 10.053457 6.171988 46 1 0 -0.416149 6.479052 3.656007 47 1 0 -2.191921 6.465871 3.611669 48 1 0 -1.283409 7.386384 2.399224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828910 0.000000 3 F 8.713523 5.416118 0.000000 4 O 4.660075 4.226031 4.800653 0.000000 5 N 5.455290 3.836729 5.507655 2.828449 0.000000 6 N 5.988549 5.139821 6.075711 3.061480 1.348130 7 N 7.641739 5.251784 5.409865 4.442740 2.188846 8 N 2.555488 5.214218 7.457864 2.798757 4.385257 9 N 9.343752 12.639394 13.276737 9.055640 10.181689 10 C 7.261128 5.785321 5.975621 4.018128 2.082180 11 C 6.583432 3.947900 5.079795 3.768532 1.345083 12 C 4.072186 2.987615 5.803453 2.416281 1.449926 13 C 4.022061 2.862899 4.883056 1.405567 2.479442 14 C 2.842709 2.978255 5.882705 2.440697 3.840189 15 C 3.723457 3.830988 5.624217 2.928517 5.027619 16 C 1.734032 4.174008 7.184707 2.957539 4.272598 17 C 1.716917 6.253429 9.556124 5.014114 5.939944 18 C 2.539502 6.282671 8.831307 4.117092 5.356489 19 C 8.188610 11.525915 12.373252 8.026644 9.186839 20 C 3.984471 7.575618 9.554489 4.799639 6.069694 21 C 4.696575 8.646010 10.900362 6.117808 7.060212 22 C 6.071608 9.877931 11.714451 7.006389 7.971091 23 C 6.755280 10.156933 11.315945 6.806669 8.012685 24 C 6.293541 9.271096 10.028388 5.655589 7.157211 25 C 4.977576 7.949344 9.074495 4.518112 6.133445 26 C 5.240946 2.369173 3.620518 2.355909 2.961303 27 C 6.417416 3.620924 2.346378 2.650797 3.586505 28 C 7.575808 4.072120 1.344007 4.036459 4.583975 29 C 7.802158 3.615401 2.349706 4.947212 5.053251 30 C 6.869388 2.344324 3.607781 4.795260 4.628390 31 C 5.549492 1.353413 4.062898 3.679246 3.617651 32 H 8.066863 6.859425 6.597224 4.739740 3.123490 33 H 6.730630 3.327889 4.891082 4.257242 2.134192 34 H 4.164117 4.768044 5.749230 0.974567 3.211356 35 H 2.834637 2.249576 6.202390 3.358529 4.122315 36 H 2.452739 7.156602 10.634050 6.077799 6.865215 37 H 4.417636 8.637819 11.406626 6.613454 7.306623 38 H 6.770949 10.732660 12.756581 8.026879 8.819896 39 H 7.120630 9.728862 9.891935 5.845416 7.487265 40 H 4.918623 7.345971 8.076918 3.669694 5.634649 41 H 6.582315 4.511638 2.585812 2.263554 3.718128 42 H 8.834619 4.505935 2.589361 5.990216 6.015610 43 H 7.292452 2.556685 4.508713 5.761354 5.358211 44 H 4.093963 2.295706 6.139574 3.359635 2.079054 45 H 3.531341 3.836886 6.740413 2.705408 2.048342 46 H 4.207509 4.672283 5.544087 2.582964 5.136757 47 H 3.481268 4.401050 6.593436 3.918875 5.940890 48 H 4.619439 3.527817 4.881475 3.307967 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482115 6.443380 0.000000 9 N 9.226719 11.342843 7.628480 0.000000 10 C 1.319579 1.359508 5.770164 10.036327 0.000000 11 C 2.201611 1.320761 5.661967 11.376933 2.088952 12 C 2.435770 3.602660 3.348473 10.005727 3.475211 13 C 3.281133 4.363903 2.969624 10.015973 4.256207 14 C 4.615676 5.856866 2.477351 10.048667 5.712439 15 C 5.708989 6.853444 3.164211 10.350387 6.722951 16 C 4.749010 6.427865 1.301754 8.885605 6.008127 17 C 6.099294 8.074705 2.308080 7.753204 7.416354 18 C 5.304627 7.403431 1.381215 6.859982 6.612629 19 C 8.300454 10.467907 6.487941 1.157946 9.191801 20 C 5.693847 7.918982 2.466475 5.385838 6.928539 21 C 6.611559 8.855787 3.731812 4.830907 7.810706 22 C 7.333204 9.587436 4.877085 3.508290 8.431473 23 C 7.243684 9.466475 5.082412 2.596086 8.249765 24 C 6.415992 8.595227 4.250709 3.508461 7.417172 25 C 5.585136 7.778967 2.869289 4.832007 6.711912 26 C 3.966876 4.255781 4.433917 11.371286 4.564680 27 C 4.309427 4.309954 5.216102 11.583695 4.638569 28 C 5.373020 4.838830 6.564557 12.912254 5.451602 29 C 6.065387 5.296574 7.223302 13.976340 6.130093 30 C 5.827456 5.248671 6.683734 13.808660 6.073664 31 C 4.845489 4.745970 5.348110 12.568479 5.338800 32 H 2.099662 2.152073 6.403214 9.774240 1.080750 33 H 3.229926 2.150880 6.134341 12.304666 3.150092 34 H 3.217520 4.979476 1.976968 8.180761 4.341050 35 H 5.108584 6.100733 3.321221 10.943532 6.142663 36 H 6.975658 8.973506 3.350935 7.706432 8.281718 37 H 6.981959 9.175258 4.069053 5.637125 8.205589 38 H 8.167507 10.404959 5.836392 3.487778 9.238074 39 H 6.667363 8.741763 4.893227 3.488134 7.547930 40 H 5.161754 7.248717 2.520739 5.647753 6.259052 41 H 4.109466 4.393254 4.984465 10.807258 4.448863 42 H 7.001814 6.003171 8.298372 14.986538 6.937770 43 H 6.624259 5.925998 7.431455 14.701316 6.846793 44 H 3.264478 3.970734 4.034948 10.905992 4.128857 45 H 2.522232 4.196798 2.734190 9.137015 3.756749 46 H 5.583950 6.872678 2.968113 9.612504 6.585672 47 H 6.624211 7.853820 3.464314 10.531085 7.700266 48 H 6.029478 6.830849 4.169235 11.308379 6.893000 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340070 1.550130 0.000000 14 C 4.754888 2.547283 1.559952 0.000000 15 C 5.827475 3.914017 2.551087 1.534592 0.000000 16 C 5.435233 2.956871 2.518742 1.506672 2.483359 17 C 7.216339 4.762495 4.810442 3.914174 4.677911 18 C 6.681682 4.355876 4.268417 3.669686 4.344124 19 C 10.416686 8.933548 8.936521 8.922319 9.254503 20 C 7.409534 5.334410 5.286934 4.936463 5.475208 21 C 8.398691 6.367439 6.524047 6.143306 6.765005 22 C 9.285894 7.447339 7.593874 7.342756 7.879319 23 C 9.287265 7.637015 7.628072 7.536790 7.918043 24 C 8.404691 6.804801 6.607488 6.599827 6.859116 25 C 7.419982 5.607640 5.350523 5.236928 5.548496 26 C 3.205171 2.506619 1.523976 2.531176 3.006360 27 C 3.594059 3.568982 2.537009 3.623709 3.675213 28 C 4.222020 4.698989 3.806990 4.768801 4.683469 29 C 4.521125 5.054614 4.348157 5.121300 5.137058 30 C 4.212991 4.367995 3.843130 4.414477 4.679510 31 C 3.557284 3.090509 2.553811 3.112281 3.643278 32 H 3.132580 4.461150 5.181536 6.619170 7.568806 33 H 1.081515 2.856637 3.538447 4.810239 5.840292 34 H 4.351835 2.646204 1.931006 2.508564 3.070544 35 H 4.876030 2.762132 2.165293 1.092967 2.159861 36 H 8.138662 5.718975 5.868376 4.950107 5.679130 37 H 8.633871 6.514742 6.807168 6.304214 7.042337 38 H 10.124753 8.307038 8.553979 8.274176 8.860372 39 H 8.659819 7.269262 6.956604 7.080028 7.201742 40 H 6.866726 5.127195 4.638623 4.612628 4.771371 41 H 3.908507 3.821086 2.739791 3.875012 3.818863 42 H 5.344760 6.099649 5.431097 6.173064 6.106088 43 H 4.865534 5.044486 4.688204 5.085151 5.396697 44 H 2.735429 1.091195 2.189015 2.810146 4.234036 45 H 3.311899 1.091435 2.178564 2.765696 4.189234 46 H 6.002363 4.198430 2.770035 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788163 4.239755 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737067 6.608747 5.702041 0.000000 20 C 3.595729 2.535412 1.474233 4.227892 0.000000 21 C 4.715937 3.024197 2.501918 3.721187 1.401069 22 C 5.973097 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195671 4.263911 1.438139 2.789753 24 C 5.539945 4.939428 3.765123 2.454939 2.421185 25 C 4.155741 3.758944 2.487256 3.722055 1.400474 26 C 3.861003 6.236250 5.758571 10.318917 6.777142 27 C 4.886595 7.252277 6.584914 10.595260 7.417067 28 C 6.136643 8.537545 7.934976 11.942433 8.798408 29 C 6.574806 8.974364 8.560384 12.966994 9.573353 30 C 5.854580 8.179583 7.946955 12.749753 9.092335 31 C 4.506716 6.814224 6.585723 11.490168 7.752056 32 H 6.804154 8.042606 7.147547 9.022989 7.256942 33 H 5.687858 7.593030 7.199476 11.312950 8.078867 34 H 2.488028 4.243591 3.227802 7.126648 3.828788 35 H 2.120851 4.259243 4.328790 9.803538 5.703660 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818142 2.734785 2.724680 4.588539 2.160855 38 H 6.861839 5.068298 4.649363 2.673665 3.405600 39 H 6.185305 5.879676 4.636446 2.673584 3.405832 40 H 3.776384 4.027539 2.685848 4.597475 2.150748 41 H 4.924711 7.180028 6.336575 9.862515 6.983317 42 H 7.639925 10.041105 9.638478 13.992007 10.646738 43 H 6.488470 8.720463 8.631205 13.624343 9.850675 44 H 3.342542 5.069229 4.941280 9.816951 6.063100 45 H 2.572008 3.923531 3.506234 8.053326 4.429958 46 H 2.756917 4.791089 4.173831 8.553347 5.068213 47 H 2.695011 4.494745 4.395676 9.426583 5.580973 48 H 3.437687 5.711756 5.399012 10.228863 6.520730 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038032 9.086327 9.047960 7.954724 6.739836 27 C 8.738524 9.656442 9.421644 8.214864 7.122610 28 C 10.120440 11.042308 10.789792 9.564635 8.492892 29 C 10.854568 11.875520 11.751707 10.584819 9.432924 30 C 10.305523 11.423895 11.461396 10.390654 9.153071 31 C 8.942634 10.082183 10.175408 9.153661 7.886752 32 H 8.057357 8.513256 8.222751 7.434888 6.917565 33 H 9.090611 10.065558 10.130666 9.236342 8.169472 34 H 5.154201 6.040910 5.872253 4.756091 3.572931 35 H 6.798315 8.069830 8.394567 7.545697 6.169641 36 H 2.924810 4.245397 5.261252 5.280181 4.283848 37 H 1.084657 2.135812 3.386923 3.876129 3.403880 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409884 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.325992 9.129236 8.760780 7.498936 6.507950 42 H 11.933849 12.945190 12.795234 11.608962 10.477310 43 H 11.013726 12.184158 12.307336 11.285695 10.016083 44 H 7.009798 8.170628 8.489948 7.733055 6.498130 45 H 5.365343 6.456631 6.742016 6.029554 4.847087 46 H 6.425007 7.410641 7.279869 6.124826 4.893466 47 H 6.780307 7.933960 8.075621 7.110504 5.798269 48 H 7.825449 8.926248 8.915553 7.804980 6.523196 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386378 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384768 32 H 5.532149 5.461981 6.242836 7.012782 7.067929 33 H 3.045930 3.541882 3.909894 3.885660 3.429391 34 H 3.199681 3.616849 5.002720 5.884061 5.638903 35 H 2.743140 4.022328 4.969862 5.021923 4.066183 36 H 7.287307 8.326274 9.605110 10.008569 9.167318 37 H 8.326586 9.165896 10.529911 11.147978 10.475208 38 H 10.060309 10.675442 12.061559 12.863398 12.365166 39 H 8.191175 8.269051 9.570637 10.685223 10.631362 40 H 5.930270 6.197231 7.547955 8.539892 8.353107 41 H 2.150819 1.082289 2.146899 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746992 3.991189 4.918379 4.970070 4.035711 45 H 3.457270 4.471154 5.688348 6.113938 5.417759 46 H 3.347305 3.693916 4.799859 5.516146 5.289581 47 H 4.007521 4.730845 5.656450 5.989892 5.435215 48 H 2.667812 3.178175 3.938529 4.280695 3.910541 31 32 33 34 35 31 C 0.000000 32 H 6.374517 0.000000 33 H 2.971425 4.165303 0.000000 34 H 4.434302 4.969865 4.927944 0.000000 35 H 2.796878 7.125157 4.719154 3.514305 0.000000 36 H 7.806031 8.863852 8.517201 5.284326 5.202042 37 H 9.093709 8.522251 9.255399 5.683250 6.805679 38 H 11.009822 9.281937 10.905751 7.064980 8.938923 39 H 9.467081 7.470234 9.522552 5.036809 8.088374 40 H 7.143107 6.523104 7.582760 2.782170 5.628255 41 H 3.371853 5.124198 4.131637 3.185919 4.516421 42 H 3.388285 7.770930 4.647674 6.937097 6.028652 43 H 2.134573 7.861015 3.941243 6.556686 4.534344 44 H 2.800201 5.165192 2.693351 3.631611 2.579421 45 H 4.099318 4.605140 3.798210 2.526679 3.094760 46 H 4.288244 7.320806 6.178283 2.622809 3.062951 47 H 4.441888 8.546472 6.759167 3.892452 2.514694 48 H 3.111386 7.776513 5.647445 3.724567 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304495 0.000000 38 H 4.709025 2.464096 0.000000 39 H 6.294607 4.960210 4.302439 0.000000 40 H 4.753928 4.298274 4.959765 2.479108 0.000000 41 H 8.256798 8.866026 10.171210 7.448412 5.535062 42 H 11.070783 12.231060 13.937419 11.670337 9.564944 43 H 9.656329 11.097731 13.092231 11.580637 9.260397 44 H 5.955156 7.009348 8.973250 8.261446 6.070435 45 H 4.829156 5.475283 7.278081 6.601237 4.538633 46 H 5.804328 6.860679 8.437824 6.352929 4.008892 47 H 5.388574 6.968605 8.867193 7.527248 5.132869 48 H 6.710747 8.105306 9.917937 8.070415 5.680373 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528765 0.000000 44 H 4.485559 5.967405 4.507346 0.000000 45 H 4.552382 7.169373 6.067004 1.778024 0.000000 46 H 3.522399 6.479098 6.126379 4.755354 4.377976 47 H 4.895798 6.910313 6.019854 4.914839 4.848756 48 H 3.518333 5.183186 4.621509 4.442048 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358673 0.0722450 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8862802210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000039 0.000016 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2838 2434. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2771 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 -0.000002957 -0.000001274 2 9 -0.000000958 -0.000001306 -0.000000218 3 9 0.000000986 0.000002823 0.000000912 4 8 0.000000315 0.000000753 0.000000172 5 7 -0.000001692 0.000000643 0.000000746 6 7 -0.000002197 0.000001404 0.000001086 7 7 -0.000002829 0.000002104 0.000001575 8 7 0.000000509 -0.000000746 -0.000000418 9 7 0.000001318 0.000001277 0.000000188 10 6 -0.000002569 0.000002222 0.000001702 11 6 -0.000002503 0.000001312 0.000001224 12 6 -0.000001621 -0.000000291 0.000000385 13 6 -0.000000010 0.000000095 -0.000000041 14 6 0.000000327 -0.000001195 -0.000000576 15 6 0.000001943 -0.000000826 -0.000000843 16 6 0.000000665 -0.000001541 -0.000000849 17 6 0.000000295 -0.000002643 -0.000001136 18 6 0.000000491 -0.000001523 -0.000000603 19 6 0.000001333 0.000000662 0.000000198 20 6 0.000000681 -0.000000910 -0.000000594 21 6 0.000000193 -0.000001391 -0.000000761 22 6 0.000000255 -0.000000810 -0.000000364 23 6 0.000000895 0.000000290 -0.000000314 24 6 0.000001497 0.000000712 -0.000000136 25 6 0.000000919 0.000000333 -0.000000208 26 6 -0.000000105 0.000000270 0.000000389 27 6 0.000000611 0.000001462 0.000000254 28 6 0.000000460 0.000001805 0.000000633 29 6 0.000000066 0.000001080 0.000000513 30 6 -0.000000366 0.000000092 -0.000000018 31 6 -0.000000620 -0.000000247 0.000000089 32 1 -0.000002791 0.000002916 0.000001909 33 1 -0.000002585 0.000000701 0.000001002 34 1 0.000000550 0.000000555 0.000000116 35 1 0.000000110 -0.000001697 -0.000000747 36 1 0.000000039 -0.000003204 -0.000001336 37 1 -0.000000243 -0.000002250 -0.000000855 38 1 0.000000086 -0.000001259 -0.000000512 39 1 0.000001822 0.000001597 0.000000161 40 1 0.000001513 0.000000593 -0.000000162 41 1 0.000000869 0.000001954 0.000000572 42 1 0.000000076 0.000001443 0.000000596 43 1 -0.000000782 -0.000000489 0.000000026 44 1 -0.000001793 -0.000000848 0.000000064 45 1 -0.000001443 -0.000000560 0.000000167 46 1 0.000002190 -0.000000221 -0.000000687 47 1 0.000002207 -0.000001609 -0.000001263 48 1 0.000001886 -0.000000574 -0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003204 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000069 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= -2.23D-11 DEPred=-2.27D-11 R= 9.80D-01 Trust test= 9.80D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-8.51301193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04971 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 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 0.000217 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.979630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962958 7.948327 6.665651 2 9 0 -2.010530 10.803482 2.889462 3 9 0 2.351595 9.527659 -0.056464 4 8 0 1.107008 8.410736 4.443507 5 7 0 1.133750 11.171699 5.057067 6 7 0 2.183339 10.902711 5.859228 7 7 0 2.699738 12.558029 4.411454 8 7 0 -0.483230 7.355955 6.490839 9 7 0 3.712834 4.223744 12.038454 10 6 0 3.095135 11.758166 5.437194 11 6 0 1.460160 12.154690 4.198910 12 6 0 -0.086822 10.393299 5.138226 13 6 0 -0.044895 9.172976 4.183261 14 6 0 -1.330326 8.308385 4.366553 15 6 0 -1.303925 7.079801 3.447392 16 6 0 -1.463450 7.861272 5.799184 17 6 0 -2.194611 7.256431 8.036317 18 6 0 -0.876038 7.013184 7.769888 19 6 0 2.938074 4.697185 11.319815 20 6 0 0.107406 6.424090 8.696802 21 6 0 -0.143037 6.371302 10.074294 22 6 0 0.779569 5.802835 10.938212 23 6 0 1.975698 5.284874 10.427234 24 6 0 2.242319 5.339627 9.054882 25 6 0 1.310061 5.907186 8.199051 26 6 0 0.061694 9.664238 2.744580 27 6 0 1.175943 9.352371 1.966555 28 6 0 1.266826 9.841265 0.672428 29 6 0 0.287974 10.639855 0.103564 30 6 0 -0.828559 10.956995 0.870740 31 6 0 -0.919291 10.467347 2.162869 32 1 0 4.075997 11.811341 5.887864 33 1 0 0.771391 12.538907 3.458877 34 1 0 0.972246 7.973967 5.304236 35 1 0 -2.195426 8.928845 4.119152 36 1 0 -2.751090 7.052159 8.938957 37 1 0 -1.057120 6.791700 10.479507 38 1 0 0.584322 5.765110 12.003827 39 1 0 3.171230 4.936878 8.667223 40 1 0 1.505663 5.947043 7.133786 41 1 0 1.965951 8.735305 2.374559 42 1 0 0.401518 11.001128 -0.911381 43 1 0 -1.627581 11.577891 0.483161 44 1 0 -0.935376 11.038201 4.904208 45 1 0 -0.170928 10.053452 6.171986 46 1 0 -0.416192 6.479056 3.655980 47 1 0 -2.191965 6.465896 3.611657 48 1 0 -1.283452 7.386411 2.399214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828937 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660083 4.226031 4.800651 0.000000 5 N 5.455335 3.836742 5.507651 2.828443 0.000000 6 N 5.988579 5.139834 6.075730 3.061486 1.348130 7 N 7.641785 5.251811 5.409865 4.442730 2.188846 8 N 2.555487 5.214212 7.457862 2.798748 4.385228 9 N 9.343754 12.639379 13.276728 9.055630 10.181626 10 C 7.261162 5.785342 5.975642 4.018128 2.082180 11 C 6.583484 3.947924 5.079779 3.768519 1.345083 12 C 4.072232 2.987615 5.803449 2.416283 1.449927 13 C 4.022079 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978252 5.882708 2.440696 3.840189 15 C 3.723428 3.830976 5.624219 2.928521 5.027618 16 C 1.734033 4.174012 7.184707 2.957537 4.272599 17 C 1.716917 6.253445 9.556127 5.014119 5.939969 18 C 2.539502 6.282674 8.831307 4.117090 5.356481 19 C 8.188612 11.525902 12.373244 8.026636 9.186780 20 C 3.984471 7.575614 9.554485 4.799634 6.069665 21 C 4.696575 8.646015 10.900369 6.117816 7.060210 22 C 6.071609 9.877930 11.714456 7.006394 7.971073 23 C 6.755281 10.156922 11.315938 6.806660 8.012632 24 C 6.293541 9.271076 10.028369 5.655566 7.157130 25 C 4.977577 7.949326 9.074478 4.518086 6.133371 26 C 5.240960 2.369173 3.620518 2.355908 2.961307 27 C 6.417425 3.620924 2.346378 2.650796 3.586503 28 C 7.575817 4.072120 1.344007 4.036458 4.583975 29 C 7.802171 3.615401 2.349706 4.947211 5.053256 30 C 6.869405 2.344325 3.607781 4.795259 4.628400 31 C 5.549511 1.353413 4.062899 3.679245 3.617661 32 H 8.066890 6.859447 6.597257 4.739745 3.123489 33 H 6.730690 3.327915 4.891041 4.257221 2.134192 34 H 4.164126 4.768044 5.749231 0.974567 3.211334 35 H 2.834639 2.249575 6.202398 3.358529 4.122316 36 H 2.452739 7.156622 10.634053 6.077806 6.865249 37 H 4.417636 8.637834 11.406643 6.613473 7.306651 38 H 6.770950 10.732665 12.756592 8.026891 8.819894 39 H 7.120631 9.728833 9.891905 5.845381 7.487158 40 H 4.918624 7.345945 8.076887 3.669647 5.634546 41 H 6.582321 4.511638 2.585811 2.263553 3.718121 42 H 8.834631 4.505934 2.589362 5.990215 6.015616 43 H 7.292472 2.556686 4.508712 5.761353 5.358224 44 H 4.094031 2.295703 6.139559 3.359636 2.079054 45 H 3.531386 3.836879 6.740413 2.705417 2.048342 46 H 4.207481 4.672272 5.544084 2.582968 5.136756 47 H 3.481222 4.401038 6.593439 3.918878 5.940890 48 H 4.619413 3.527798 4.881481 3.307972 5.218759 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482076 6.443346 0.000000 9 N 9.226635 11.342742 7.628482 0.000000 10 C 1.319579 1.359508 5.770124 10.036219 0.000000 11 C 2.201611 1.320761 5.661940 11.376857 2.088952 12 C 2.435770 3.602661 3.348457 10.005695 3.475211 13 C 3.281139 4.363904 2.969616 10.015961 4.256212 14 C 4.615675 5.856868 2.477354 10.048672 5.712440 15 C 5.708993 6.853445 3.164233 10.350424 6.722956 16 C 4.749002 6.427865 1.301753 8.885607 6.008121 17 C 6.099305 8.074727 2.308079 7.753205 7.416365 18 C 5.304605 7.403415 1.381215 6.859983 6.612604 19 C 8.300373 10.467814 6.487942 1.157947 9.191701 20 C 5.693801 7.918939 2.466475 5.385840 6.928487 21 C 6.611542 8.855773 3.731813 4.830907 7.810683 22 C 7.333170 9.587401 4.877086 3.508290 8.431430 23 C 7.243610 9.466394 5.082412 2.596087 8.249676 24 C 6.415886 8.595114 4.250708 3.508462 7.417049 25 C 5.585039 7.778869 2.869288 4.832009 6.711804 26 C 3.966891 4.255792 4.433911 11.371274 4.564698 27 C 4.309444 4.309957 5.216098 11.583685 4.638587 28 C 5.373040 4.838838 6.564554 12.912244 5.451625 29 C 6.065408 5.296595 7.223298 13.976328 6.130121 30 C 5.827476 5.248699 6.683730 13.808647 6.073693 31 C 4.845505 4.745994 5.348105 12.568465 5.338823 32 H 2.099663 2.152073 6.403172 9.774112 1.080750 33 H 3.229925 2.150881 6.134318 12.304599 3.150092 34 H 3.217500 4.979448 1.976962 8.180751 4.341025 35 H 5.108580 6.100741 3.321219 10.943530 6.142665 36 H 6.975677 8.973539 3.350934 7.706434 8.281738 37 H 6.981974 9.175282 4.069055 5.637125 8.205604 38 H 8.167490 10.404943 5.836394 3.487778 9.238050 39 H 6.667228 8.741614 4.893226 3.488136 7.547771 40 H 5.161627 7.248589 2.520736 5.647754 6.258914 41 H 4.109480 4.393245 4.984461 10.807250 4.448874 42 H 7.001837 6.003193 8.298369 14.986526 6.937801 43 H 6.624279 5.926031 7.431452 14.701303 6.846823 44 H 3.264475 3.970734 4.034944 10.905968 4.128855 45 H 2.522228 4.196796 2.734171 9.136988 3.756746 46 H 5.583958 6.872676 2.968142 9.612552 6.585677 47 H 6.624212 7.853822 3.464342 10.531135 7.700269 48 H 6.029486 6.830852 4.169254 11.308416 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550131 0.000000 14 C 4.754890 2.547283 1.559952 0.000000 15 C 5.827473 3.914017 2.551087 1.534592 0.000000 16 C 5.435237 2.956878 2.518744 1.506673 2.483359 17 C 7.216368 4.762525 4.810453 3.914174 4.677900 18 C 6.681675 4.355879 4.268418 3.669688 4.344134 19 C 10.416616 8.933519 8.936510 8.922324 9.254538 20 C 7.409503 5.334399 5.286929 4.936466 5.475228 21 C 8.398688 6.367448 6.524054 6.143310 6.765018 22 C 9.285874 7.447337 7.593876 7.342761 7.879339 23 C 9.287204 7.636989 7.628062 7.536794 7.918074 24 C 8.404601 6.804756 6.607466 6.599830 6.859155 25 C 7.419902 5.607597 5.350500 5.236930 5.548533 26 C 3.205173 2.506617 1.523976 2.531176 3.006355 27 C 3.594048 3.568978 2.537009 3.623711 3.675214 28 C 4.222012 4.698985 3.806990 4.768803 4.683468 29 C 4.521129 5.054611 4.348157 5.121301 5.137053 30 C 4.213006 4.367993 3.843130 4.414478 4.679501 31 C 3.557299 3.090508 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181543 6.619171 7.568814 33 H 1.081515 2.856637 3.538438 4.810240 5.840283 34 H 4.351809 2.646196 1.931005 2.508570 3.070563 35 H 4.876038 2.762128 2.165293 1.092967 2.159861 36 H 8.138703 5.719012 5.868389 4.950106 5.679114 37 H 8.633901 6.514774 6.807186 6.304219 7.042341 38 H 10.124749 8.307048 8.553988 8.274181 8.860388 39 H 8.659699 7.269199 6.956572 7.080030 7.201789 40 H 6.866618 5.127130 4.638585 4.612629 4.771418 41 H 3.908487 3.821083 2.739792 3.875015 3.818868 42 H 5.344764 6.099646 5.431096 6.173066 6.106082 43 H 4.865556 5.044485 4.688204 5.085152 5.396687 44 H 2.735431 1.091195 2.189015 2.810153 4.234038 45 H 3.311899 1.091434 2.178566 2.765692 4.189236 46 H 6.002357 4.198433 2.770035 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788160 4.239751 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155740 3.758945 2.487256 3.722056 1.400473 26 C 3.861004 6.236258 5.758571 10.318907 6.777137 27 C 4.886595 7.252283 6.584914 10.595251 7.417063 28 C 6.136644 8.537550 7.934976 11.942424 8.798404 29 C 6.574808 8.974372 8.560385 12.966983 9.573350 30 C 5.854583 8.179594 7.946957 12.749741 9.092332 31 C 4.506719 6.814235 6.585725 11.490156 7.752052 32 H 6.804144 8.042610 7.147516 9.022870 7.256881 33 H 5.687866 7.593067 7.199476 11.312890 8.078844 34 H 2.488029 4.243596 3.227801 7.126639 3.828782 35 H 2.120851 4.259243 4.328789 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734783 2.724680 4.588539 2.160855 38 H 6.861841 5.068297 4.649363 2.673665 3.405600 39 H 6.185304 5.879678 4.636446 2.673585 3.405832 40 H 3.776383 4.027540 2.685848 4.597476 2.150748 41 H 4.924711 7.180031 6.336574 9.862507 6.983313 42 H 7.639927 10.041112 9.638479 13.991997 10.646735 43 H 6.488474 8.720476 8.631209 13.624331 9.850673 44 H 3.342562 5.069276 4.941296 9.816930 6.063100 45 H 2.572012 3.923563 3.506237 8.053300 4.429947 46 H 2.756917 4.791079 4.173846 8.553393 5.068241 47 H 2.695011 4.494727 4.395688 9.426629 5.581000 48 H 3.437686 5.711745 5.399021 10.228898 6.520749 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386967 0.000000 26 C 8.038038 9.086329 9.047951 7.954703 6.739815 27 C 8.738531 9.656446 9.421636 8.214844 7.122590 28 C 10.120447 11.042312 10.789784 9.564616 8.492873 29 C 10.854574 11.875522 11.751698 10.584800 9.432907 30 C 10.305529 11.423897 11.461386 10.390635 9.153054 31 C 8.942640 10.082184 10.175397 9.153640 7.886733 32 H 8.057324 8.513202 8.222646 7.434747 6.917444 33 H 9.090615 10.065544 10.130614 9.236262 8.169402 34 H 5.154207 6.040913 5.872244 4.756068 3.572906 35 H 6.798312 8.069827 8.394564 7.545695 6.169639 36 H 2.924808 4.245396 5.261254 5.280184 4.283850 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325999 9.129241 8.760773 7.498915 6.507930 42 H 11.933855 12.945193 12.795225 11.608943 10.477293 43 H 11.013732 12.184159 12.307326 11.285676 10.016067 44 H 7.009818 8.170636 8.489932 7.733020 6.498099 45 H 5.365354 6.456632 6.741994 6.029511 4.847045 46 H 6.425028 7.410670 7.279910 6.124878 4.893514 47 H 6.780320 7.933982 8.075662 7.110560 5.798321 48 H 7.825462 8.926268 8.915583 7.805018 6.523230 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532171 5.462006 6.242869 7.012819 7.067963 33 H 3.045917 3.541850 3.909862 3.885643 3.429393 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022335 4.969870 5.021930 4.066189 36 H 7.287318 8.326281 9.605116 10.008578 9.167332 37 H 8.326602 9.165913 10.529927 11.147994 10.475224 38 H 10.060317 10.675452 12.061569 12.863406 12.365173 39 H 8.191144 8.269020 9.570606 10.685194 10.631333 40 H 5.930237 6.197197 7.547924 8.539864 8.353080 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380722 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970056 4.035699 45 H 3.457269 4.471155 5.688348 6.113936 5.417755 46 H 3.347299 3.693912 4.799852 5.516136 5.289569 47 H 4.007517 4.730846 5.656450 5.989887 5.435206 48 H 2.667806 3.178178 3.938530 4.280687 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374544 0.000000 33 H 2.971432 4.165303 0.000000 34 H 4.434302 4.969842 4.927917 0.000000 35 H 2.796882 7.125158 4.719165 3.514308 0.000000 36 H 7.806046 8.863865 8.517250 5.284332 5.202041 37 H 9.093725 8.522258 9.255435 5.683266 6.805677 38 H 11.009828 9.281902 10.905755 7.064988 8.938921 39 H 9.467051 7.470053 9.522444 5.036777 8.088371 40 H 7.143078 6.522955 7.582663 2.782123 5.628252 41 H 3.371854 5.124217 4.131598 3.185921 4.516428 42 H 3.388285 7.770970 4.647658 6.937098 6.028660 43 H 2.134574 7.861051 3.941257 6.556686 4.534350 44 H 2.800192 5.165189 2.693353 3.631608 2.579423 45 H 4.099314 4.605136 3.798212 2.526677 3.094747 46 H 4.288234 7.320815 6.178268 2.622836 3.062951 47 H 4.441879 8.546476 6.759163 3.892472 2.514693 48 H 3.111372 7.776527 5.647431 3.724587 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304488 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294610 4.960210 4.302439 0.000000 40 H 4.753932 4.298273 4.959764 2.479108 0.000000 41 H 8.256801 8.866044 10.171222 7.448380 5.535026 42 H 11.070792 12.231077 13.937428 11.670308 9.564917 43 H 9.656346 11.097747 13.092237 11.580609 9.260372 44 H 5.955212 7.009390 8.973269 8.261394 6.070386 45 H 4.829195 5.475317 7.278094 6.601179 4.538570 46 H 5.804312 6.860689 8.437849 6.352988 4.008952 47 H 5.388548 6.968600 8.867208 7.527317 5.132938 48 H 6.710732 8.105310 9.917953 8.070461 5.680415 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528763 0.000000 44 H 4.485549 5.967389 4.507336 0.000000 45 H 4.552386 7.169370 6.067000 1.778024 0.000000 46 H 3.522401 6.479087 6.126367 4.755358 4.377985 47 H 4.895804 6.910308 6.019843 4.914843 4.848756 48 H 3.518344 5.183179 4.621492 4.442041 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865996837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000029 -0.000017 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3310 1988. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3093 1484. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000287 -0.000002821 -0.000001138 2 9 -0.000001025 -0.000001319 -0.000000315 3 9 0.000001020 0.000002815 0.000000841 4 8 0.000000489 0.000000923 0.000000313 5 7 -0.000002434 0.000000992 0.000000658 6 7 -0.000001585 0.000001199 0.000001471 7 7 -0.000003311 0.000001991 0.000001704 8 7 0.000000681 -0.000001059 -0.000000821 9 7 0.000001213 0.000001247 0.000000094 10 6 -0.000002537 0.000002307 0.000001455 11 6 -0.000002211 0.000001317 0.000000984 12 6 -0.000001345 -0.000000466 0.000000140 13 6 -0.000000169 -0.000000153 0.000000088 14 6 0.000000737 -0.000000988 -0.000000507 15 6 0.000001707 -0.000000942 -0.000000888 16 6 0.000000074 -0.000001371 -0.000000736 17 6 0.000000061 -0.000002494 -0.000001095 18 6 0.000000303 -0.000001466 -0.000000537 19 6 0.000001204 0.000000824 0.000000055 20 6 0.000000592 -0.000000865 -0.000000469 21 6 0.000000283 -0.000001360 -0.000000495 22 6 0.000000384 -0.000000789 -0.000000510 23 6 0.000000903 0.000000240 -0.000000134 24 6 0.000001254 0.000000750 -0.000000162 25 6 0.000001458 0.000000004 -0.000000278 26 6 0.000000068 0.000000471 -0.000000081 27 6 0.000000331 0.000001429 0.000000671 28 6 0.000000572 0.000001759 0.000000581 29 6 0.000000034 0.000001189 0.000000368 30 6 -0.000000558 0.000000044 0.000000332 31 6 -0.000000292 -0.000000344 -0.000000064 32 1 -0.000002777 0.000002858 0.000001972 33 1 -0.000002465 0.000000793 0.000001155 34 1 0.000000446 0.000000558 0.000000018 35 1 0.000000131 -0.000001784 -0.000000717 36 1 0.000000066 -0.000003232 -0.000001307 37 1 -0.000000245 -0.000002136 -0.000000809 38 1 0.000000085 -0.000001185 -0.000000517 39 1 0.000001823 0.000001499 0.000000135 40 1 0.000001511 0.000000534 -0.000000213 41 1 0.000000807 0.000002020 0.000000580 42 1 0.000000119 0.000001444 0.000000521 43 1 -0.000000857 -0.000000486 0.000000019 44 1 -0.000001837 -0.000000916 0.000000195 45 1 -0.000001452 -0.000000544 0.000000208 46 1 0.000002236 -0.000000180 -0.000000701 47 1 0.000002296 -0.000001617 -0.000001283 48 1 0.000001926 -0.000000686 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000638 RMS 0.000000126 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -4.55D-12 DEPred=-2.98D-11 R= 1.53D-01 Trust test= 1.53D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.34032785D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33107 0.66893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 0.00000 -0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 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-3.13383 0.00000 -0.00000 0.00000 0.00000 -3.13383 D99 3.13783 -0.00000 0.00000 -0.00000 0.00000 3.13783 D100 0.00420 0.00000 -0.00000 0.00000 -0.00000 0.00420 D101 -3.11103 0.00000 -0.00000 0.00000 -0.00000 -3.11103 D102 0.02612 -0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 -0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 -0.00000 0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 0.00000 -0.00000 0.00000 -0.00000 -3.14061 D114 0.00041 0.00000 -0.00000 0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 -0.00000 0.00000 -0.00000 -0.00123 D116 3.13979 0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14084 0.00000 -0.00000 0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.602885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962942 7.948369 6.665665 2 9 0 -2.010531 10.803471 2.889455 3 9 0 2.351607 9.527661 -0.056457 4 8 0 1.107018 8.410749 4.443516 5 7 0 1.133733 11.171720 5.057062 6 7 0 2.183332 10.902743 5.859213 7 7 0 2.699701 12.558068 4.411437 8 7 0 -0.483227 7.355946 6.490839 9 7 0 3.712814 4.223688 12.038444 10 6 0 3.095116 11.758208 5.437172 11 6 0 1.460126 12.154715 4.198903 12 6 0 -0.086828 10.393305 5.138226 13 6 0 -0.044889 9.172980 4.183265 14 6 0 -1.330316 8.308380 4.366555 15 6 0 -1.303901 7.079791 3.447402 16 6 0 -1.463442 7.861277 5.799188 17 6 0 -2.194599 7.256467 8.036331 18 6 0 -0.876033 7.013193 7.769893 19 6 0 2.938058 4.697140 11.319808 20 6 0 0.107406 6.424086 8.696805 21 6 0 -0.143024 6.371318 10.074300 22 6 0 0.779577 5.802839 10.938215 23 6 0 1.975688 5.284843 10.427230 24 6 0 2.242297 5.339574 9.054875 25 6 0 1.310044 5.907147 8.199047 26 6 0 0.061700 9.664238 2.744582 27 6 0 1.175953 9.352374 1.966560 28 6 0 1.266836 9.841265 0.672432 29 6 0 0.287980 10.639847 0.103562 30 6 0 -0.828556 10.956983 0.870736 31 6 0 -0.919288 10.467339 2.162866 32 1 0 4.075981 11.811393 5.887834 33 1 0 0.771347 12.538928 3.458877 34 1 0 0.972253 7.973972 5.304241 35 1 0 -2.195418 8.928833 4.119145 36 1 0 -2.751075 7.052212 8.938976 37 1 0 -1.057093 6.791744 10.479517 38 1 0 0.584339 5.765130 12.003832 39 1 0 3.171194 4.936799 8.667211 40 1 0 1.505636 5.946987 7.133780 41 1 0 1.965963 8.735315 2.374568 42 1 0 0.401525 11.001117 -0.911383 43 1 0 -1.627581 11.577874 0.483152 44 1 0 -0.935391 11.038196 4.904211 45 1 0 -0.170927 10.053458 6.171987 46 1 0 -0.416163 6.479054 3.655999 47 1 0 -2.191936 6.465880 3.611667 48 1 0 -1.283424 7.386393 2.399222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828919 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660077 4.226031 4.800652 0.000000 5 N 5.455304 3.836733 5.507651 2.828447 0.000000 6 N 5.988559 5.139826 6.075716 3.061484 1.348130 7 N 7.641753 5.251792 5.409863 4.442738 2.188846 8 N 2.555487 5.214216 7.457863 2.798754 4.385249 9 N 9.343753 12.639391 13.276733 9.055637 10.181675 10 C 7.261139 5.785327 5.975627 4.018130 2.082180 11 C 6.583449 3.947907 5.079788 3.768528 1.345083 12 C 4.072201 2.987615 5.803451 2.416282 1.449926 13 C 4.022066 2.862899 4.883056 1.405567 2.479442 14 C 2.842708 2.978253 5.882707 2.440697 3.840189 15 C 3.723448 3.830982 5.624219 2.928519 5.027618 16 C 1.734032 4.174010 7.184707 2.957538 4.272599 17 C 1.716917 6.253435 9.556125 5.014115 5.939953 18 C 2.539502 6.282673 8.831307 4.117091 5.356488 19 C 8.188611 11.525913 12.373248 8.026642 9.186826 20 C 3.984471 7.575618 9.554487 4.799637 6.069688 21 C 4.696576 8.646014 10.900364 6.117811 7.060216 22 C 6.071609 9.877933 11.714452 7.006391 7.971090 23 C 6.755281 10.156931 11.315941 6.806666 8.012673 24 C 6.293541 9.271090 10.028380 5.655581 7.157189 25 C 4.977576 7.949338 9.074488 4.518103 6.133424 26 C 5.240950 2.369173 3.620518 2.355908 2.961304 27 C 6.417419 3.620924 2.346378 2.650796 3.586503 28 C 7.575812 4.072120 1.344007 4.036458 4.583973 29 C 7.802163 3.615401 2.349706 4.947212 5.053251 30 C 6.869394 2.344325 3.607781 4.795260 4.628392 31 C 5.549498 1.353413 4.062899 3.679246 3.617654 32 H 8.066872 6.859432 6.597234 4.739744 3.123490 33 H 6.730649 3.327897 4.891066 4.257235 2.134192 34 H 4.164120 4.768045 5.749230 0.974567 3.211349 35 H 2.834637 2.249575 6.202394 3.358529 4.122315 36 H 2.452739 7.156609 10.634051 6.077801 6.865227 37 H 4.417636 8.637826 11.406631 6.613461 7.306636 38 H 6.770950 10.732665 12.756585 8.026884 8.819901 39 H 7.120630 9.728853 9.891923 5.845404 7.487234 40 H 4.918623 7.345962 8.076906 3.669678 5.634616 41 H 6.582317 4.511638 2.585811 2.263554 3.718124 42 H 8.834623 4.505935 2.589361 5.990215 6.015611 43 H 7.292459 2.556686 4.508712 5.761354 5.358214 44 H 4.093985 2.295705 6.139568 3.359636 2.079054 45 H 3.531356 3.836884 6.740412 2.705411 2.048342 46 H 4.207500 4.672278 5.544087 2.582966 5.136757 47 H 3.481253 4.401045 6.593438 3.918876 5.940890 48 H 4.619430 3.527808 4.881479 3.307969 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482105 6.443370 0.000000 9 N 9.226699 11.342818 7.628481 0.000000 10 C 1.319579 1.359508 5.770153 10.036301 0.000000 11 C 2.201611 1.320761 5.661959 11.376915 2.088952 12 C 2.435770 3.602660 3.348469 10.005721 3.475211 13 C 3.281136 4.363904 2.969622 10.015970 4.256210 14 C 4.615676 5.856867 2.477352 10.048669 5.712441 15 C 5.708992 6.853445 3.164218 10.350398 6.722955 16 C 4.749008 6.427865 1.301753 8.885606 6.008126 17 C 6.099299 8.074713 2.308080 7.753205 7.416358 18 C 5.304622 7.403428 1.381215 6.859983 6.612623 19 C 8.300435 10.467884 6.487942 1.157946 9.191776 20 C 5.693836 7.918971 2.466475 5.385839 6.928526 21 C 6.611558 8.855787 3.731812 4.830907 7.810703 22 C 7.333199 9.587430 4.877086 3.508290 8.431466 23 C 7.243666 9.466455 5.082412 2.596086 8.249743 24 C 6.415963 8.595195 4.250708 3.508462 7.417138 25 C 5.585108 7.778938 2.869288 4.832008 6.711881 26 C 3.966881 4.255785 4.433915 11.371283 4.564687 27 C 4.309432 4.309954 5.216100 11.583692 4.638575 28 C 5.373026 4.838831 6.564556 12.912250 5.451609 29 C 6.065393 5.296580 7.223301 13.976336 6.130101 30 C 5.827463 5.248679 6.683733 13.808657 6.073673 31 C 4.845494 4.745978 5.348109 12.568476 5.338808 32 H 2.099663 2.152073 6.403203 9.774209 1.080750 33 H 3.229925 2.150880 6.134334 12.304650 3.150092 34 H 3.217515 4.979469 1.976966 8.180758 4.341044 35 H 5.108583 6.100736 3.321220 10.943532 6.142663 36 H 6.975665 8.973517 3.350934 7.706433 8.281725 37 H 6.981968 9.175270 4.069054 5.637125 8.205599 38 H 8.167508 10.404961 5.836393 3.487778 9.238073 39 H 6.667324 8.741719 4.893226 3.488135 7.547885 40 H 5.161715 7.248678 2.520737 5.647754 6.259010 41 H 4.109470 4.393251 4.984463 10.807255 4.448867 42 H 7.001821 6.003176 8.298371 14.986534 6.937779 43 H 6.624265 5.926008 7.431455 14.701314 6.846802 44 H 3.264477 3.970734 4.034948 10.905989 4.128856 45 H 2.522231 4.196797 2.734186 9.137011 3.756748 46 H 5.583955 6.872679 2.968123 9.612518 6.585676 47 H 6.624213 7.853821 3.464323 10.531100 7.700268 48 H 6.029482 6.830850 4.169241 11.308390 6.893005 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340069 1.550130 0.000000 14 C 4.754888 2.547283 1.559952 0.000000 15 C 5.827474 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956874 2.518743 1.506672 2.483359 17 C 7.216349 4.762505 4.810446 3.914174 4.677908 18 C 6.681681 4.355878 4.268418 3.669687 4.344127 19 C 10.416670 8.933543 8.936519 8.922321 9.254513 20 C 7.409527 5.334408 5.286933 4.936464 5.475214 21 C 8.398694 6.367445 6.524051 6.143308 6.765009 22 C 9.285893 7.447342 7.593876 7.342758 7.879325 23 C 9.287250 7.637010 7.628070 7.536792 7.918052 24 C 8.404666 6.804789 6.607481 6.599827 6.859127 25 C 7.419959 5.607628 5.350516 5.236929 5.548507 26 C 3.205171 2.506618 1.523976 2.531176 3.006358 27 C 3.594054 3.568980 2.537009 3.623710 3.675214 28 C 4.222016 4.698987 3.806990 4.768802 4.683469 29 C 4.521125 5.054612 4.348157 5.121301 5.137056 30 C 4.212995 4.367994 3.843130 4.414477 4.679507 31 C 3.557288 3.090508 2.553811 3.112281 3.643273 32 H 3.132580 4.461150 5.181539 6.619172 7.568811 33 H 1.081515 2.856637 3.538444 4.810239 5.840288 34 H 4.351828 2.646202 1.931006 2.508566 3.070551 35 H 4.876032 2.762130 2.165293 1.092967 2.159861 36 H 8.138676 5.718987 5.868381 4.950106 5.679125 37 H 8.633885 6.514756 6.807176 6.304217 7.042338 38 H 10.124757 8.307045 8.553984 8.274178 8.860376 39 H 8.659783 7.269243 6.956594 7.080028 7.201756 40 H 6.866692 5.127174 4.638609 4.612628 4.771386 41 H 3.908500 3.821085 2.739792 3.875014 3.818866 42 H 5.344759 6.099648 5.431096 6.173065 6.106086 43 H 4.865540 5.044486 4.688204 5.085152 5.396693 44 H 2.735430 1.091195 2.189015 2.810148 4.234036 45 H 3.311899 1.091435 2.178565 2.765694 4.189235 46 H 6.002361 4.198431 2.770035 2.164948 1.092005 47 H 6.785665 4.710258 3.502132 2.169575 1.092006 48 H 5.788162 4.239753 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715937 3.024197 2.501918 3.721187 1.401069 22 C 5.973098 4.402237 3.774156 2.455041 2.421090 23 C 6.315410 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765123 2.454939 2.421185 25 C 4.155740 3.758945 2.487256 3.722055 1.400473 26 C 3.861003 6.236253 5.758571 10.318915 6.777141 27 C 4.886595 7.252279 6.584914 10.595257 7.417065 28 C 6.136644 8.537547 7.934976 11.942430 8.798406 29 C 6.574807 8.974367 8.560384 12.966991 9.573352 30 C 5.854581 8.179587 7.946956 12.749750 9.092334 31 C 4.506717 6.814228 6.585724 11.490166 7.752055 32 H 6.804152 8.042608 7.147539 9.022960 7.256926 33 H 5.687860 7.593043 7.199477 11.312936 8.078861 34 H 2.488028 4.243592 3.227801 7.126645 3.828786 35 H 2.120851 4.259243 4.328790 9.803538 5.703660 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734785 2.724680 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673666 3.405600 39 H 6.185304 5.879677 4.636446 2.673585 3.405832 40 H 3.776383 4.027539 2.685848 4.597476 2.150748 41 H 4.924711 7.180029 6.336574 9.862512 6.983315 42 H 7.639926 10.041108 9.638478 13.992004 10.646737 43 H 6.488472 8.720468 8.631207 13.624341 9.850675 44 H 3.342549 5.069245 4.941286 9.816949 6.063102 45 H 2.572009 3.923542 3.506237 8.053322 4.429957 46 H 2.756917 4.791086 4.173836 8.553361 5.068221 47 H 2.695011 4.494739 4.395680 9.426596 5.580981 48 H 3.437687 5.711752 5.399015 10.228873 6.520736 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038035 9.086329 9.047958 7.954717 6.739828 27 C 8.738526 9.656443 9.421641 8.214856 7.122602 28 C 10.120443 11.042310 10.789789 9.564627 8.492885 29 C 10.854571 11.875521 11.751704 10.584812 9.432918 30 C 10.305526 11.423897 11.461394 10.390648 9.153065 31 C 8.942637 10.082185 10.175405 9.153654 7.886746 32 H 8.057351 8.513245 8.222725 7.434849 6.917531 33 H 9.090616 10.065558 10.130653 9.236319 8.169451 34 H 5.154203 6.040911 5.872250 4.756083 3.572922 35 H 6.798314 8.069830 8.394566 7.545696 6.169640 36 H 2.924809 4.245396 5.261253 5.280182 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325994 9.129237 8.760777 7.498928 6.507942 42 H 11.933852 12.945192 12.795231 11.608954 10.477303 43 H 11.013730 12.184160 12.307334 11.285689 10.016078 44 H 7.009808 8.170635 8.489947 7.733046 6.498122 45 H 5.365350 6.456636 6.742013 6.029543 4.847076 46 H 6.425014 7.410649 7.279881 6.124842 4.893481 47 H 6.780310 7.933966 8.075633 7.110520 5.798285 48 H 7.825453 8.926254 8.915562 7.804992 6.523206 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532157 5.461990 6.242846 7.012794 7.067940 33 H 3.045925 3.541870 3.909881 3.885652 3.429389 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743142 4.022331 4.969866 5.021926 4.066186 36 H 7.287311 8.326276 9.605112 10.008572 9.167323 37 H 8.326593 9.165902 10.529917 11.147985 10.475215 38 H 10.060313 10.675446 12.061563 12.863402 12.365170 39 H 8.191164 8.269040 9.570625 10.685212 10.631352 40 H 5.930258 6.197218 7.547943 8.539881 8.353097 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746989 3.991185 4.918374 4.970065 4.035707 45 H 3.457270 4.471154 5.688347 6.113937 5.417758 46 H 3.347302 3.693915 4.799857 5.516142 5.289576 47 H 4.007519 4.730846 5.656450 5.989890 5.435211 48 H 2.667810 3.178177 3.938530 4.280692 3.910535 31 32 33 34 35 31 C 0.000000 32 H 6.374526 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434302 4.969860 4.927935 0.000000 35 H 2.796880 7.125157 4.719156 3.514307 0.000000 36 H 7.806036 8.863857 8.517218 5.284327 5.202041 37 H 9.093716 8.522258 9.255415 5.683256 6.805679 38 H 11.009826 9.281933 10.905758 7.064983 8.938924 39 H 9.467071 7.470182 9.522519 5.036798 8.088373 40 H 7.143096 6.523060 7.582728 2.782154 5.628253 41 H 3.371854 5.124205 4.131622 3.185919 4.516424 42 H 3.388285 7.770942 4.647666 6.937097 6.028656 43 H 2.134573 7.861026 3.941245 6.556686 4.534346 44 H 2.800198 5.165191 2.693351 3.631610 2.579420 45 H 4.099316 4.605138 3.798211 2.526679 3.094755 46 H 4.288240 7.320812 6.178277 2.622819 3.062951 47 H 4.441884 8.546475 6.759165 3.892459 2.514694 48 H 3.111380 7.776520 5.647439 3.724575 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304492 0.000000 38 H 4.709024 2.464096 0.000000 39 H 6.294608 4.960210 4.302440 0.000000 40 H 4.753929 4.298273 4.959765 2.479108 0.000000 41 H 8.256799 8.866032 10.171214 7.448400 5.535049 42 H 11.070787 12.231067 13.937423 11.670326 9.564933 43 H 9.656335 11.097739 13.092235 11.580628 9.260387 44 H 5.955175 7.009366 8.973261 8.261432 6.070419 45 H 4.829169 5.475298 7.278090 6.601221 4.538613 46 H 5.804323 6.860682 8.437832 6.352947 4.008911 47 H 5.388566 6.968602 8.867197 7.527269 5.132891 48 H 6.710742 8.105307 9.917941 8.070429 5.680386 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485555 5.967399 4.507343 0.000000 45 H 4.552383 7.169372 6.067003 1.778024 0.000000 46 H 3.522400 6.479094 6.126374 4.755355 4.377979 47 H 4.895801 6.910312 6.019849 4.914840 4.848756 48 H 3.518339 5.183183 4.621502 4.442044 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358670 0.0722451 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8862763633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000022 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3480 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2946 2739. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000030 -0.000002935 -0.000001202 2 9 -0.000000974 -0.000001318 -0.000000267 3 9 0.000000987 0.000002812 0.000000883 4 8 0.000000398 0.000000832 0.000000213 5 7 -0.000001957 0.000000604 0.000000917 6 7 -0.000002102 0.000001452 0.000001063 7 7 -0.000002761 0.000002102 0.000001681 8 7 0.000000625 -0.000000814 -0.000000515 9 7 0.000001282 0.000001298 0.000000153 10 6 -0.000002623 0.000002229 0.000001574 11 6 -0.000002475 0.000001183 0.000001199 12 6 -0.000001379 -0.000000230 0.000000291 13 6 -0.000000075 -0.000000021 0.000000011 14 6 0.000000501 -0.000001120 -0.000000580 15 6 0.000001844 -0.000000865 -0.000000848 16 6 0.000000469 -0.000001519 -0.000000709 17 6 0.000000153 -0.000002615 -0.000001132 18 6 0.000000450 -0.000001467 -0.000000736 19 6 0.000001201 0.000000745 0.000000067 20 6 0.000000641 -0.000000902 -0.000000511 21 6 0.000000208 -0.000001410 -0.000000654 22 6 0.000000359 -0.000000848 -0.000000436 23 6 0.000000935 0.000000263 -0.000000215 24 6 0.000001415 0.000000755 -0.000000078 25 6 0.000001165 0.000000217 -0.000000245 26 6 -0.000000043 0.000000378 0.000000191 27 6 0.000000496 0.000001437 0.000000419 28 6 0.000000514 0.000001793 0.000000583 29 6 0.000000048 0.000001123 0.000000470 30 6 -0.000000429 0.000000078 0.000000119 31 6 -0.000000494 -0.000000268 0.000000040 32 1 -0.000002779 0.000002898 0.000001931 33 1 -0.000002611 0.000000789 0.000000964 34 1 0.000000476 0.000000552 0.000000096 35 1 0.000000114 -0.000001723 -0.000000744 36 1 0.000000043 -0.000003229 -0.000001332 37 1 -0.000000263 -0.000002230 -0.000000837 38 1 0.000000071 -0.000001251 -0.000000518 39 1 0.000001832 0.000001591 0.000000156 40 1 0.000001520 0.000000589 -0.000000174 41 1 0.000000841 0.000001967 0.000000578 42 1 0.000000095 0.000001445 0.000000564 43 1 -0.000000811 -0.000000480 0.000000026 44 1 -0.000001833 -0.000000885 0.000000115 45 1 -0.000001454 -0.000000559 0.000000164 46 1 0.000002213 -0.000000208 -0.000000690 47 1 0.000002235 -0.000001620 -0.000001270 48 1 0.000001902 -0.000000614 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000001228 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 0.000000047 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= -2.59D-11 DEPred=-6.60D-11 R= 3.93D-01 Trust test= 3.93D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.11412489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73337 0.26663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 0.00000 2.92932 R19 2.06206 0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 -0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61897 0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 -0.00000 -0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 0.00000 2.63489 R44 2.63595 0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 0.00000 2.61683 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86842 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 0.00000 1.91400 A4 2.11178 -0.00000 -0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 0.00000 -0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 0.00000 2.12427 A11 2.15272 -0.00000 -0.00000 0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 0.00000 -0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 -0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 0.00000 1.91242 A22 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 -0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 -0.00000 0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 -0.00000 0.00000 -0.00000 1.93817 A28 1.92730 0.00000 0.00000 0.00000 0.00000 1.92730 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90977 0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 -0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 -0.00000 0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 -0.00000 0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 0.00000 -0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 -0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 -0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 -0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 -0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 -0.00000 0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 -0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.926450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962947 7.948359 6.665661 2 9 0 -2.010531 10.803474 2.889456 3 9 0 2.351603 9.527660 -0.056460 4 8 0 1.107016 8.410746 4.443514 5 7 0 1.133738 11.171715 5.057063 6 7 0 2.183334 10.902735 5.859217 7 7 0 2.699712 12.558056 4.411441 8 7 0 -0.483228 7.355948 6.490839 9 7 0 3.712819 4.223702 12.038446 10 6 0 3.095121 11.758196 5.437178 11 6 0 1.460136 12.154708 4.198904 12 6 0 -0.086826 10.393304 5.138226 13 6 0 -0.044891 9.172979 4.183264 14 6 0 -1.330318 8.308382 4.366554 15 6 0 -1.303907 7.079794 3.447400 16 6 0 -1.463444 7.861277 5.799187 17 6 0 -2.194602 7.256458 8.036327 18 6 0 -0.876034 7.013191 7.769892 19 6 0 2.938062 4.697151 11.319810 20 6 0 0.107406 6.424087 8.696804 21 6 0 -0.143028 6.371312 10.074298 22 6 0 0.779574 5.802835 10.938214 23 6 0 1.975691 5.284851 10.427231 24 6 0 2.242304 5.339591 9.054877 25 6 0 1.310050 5.907160 8.199049 26 6 0 0.061698 9.664238 2.744581 27 6 0 1.175950 9.352373 1.966558 28 6 0 1.266833 9.841265 0.672430 29 6 0 0.287978 10.639848 0.103562 30 6 0 -0.828557 10.956986 0.870737 31 6 0 -0.919289 10.467341 2.162866 32 1 0 4.075985 11.811379 5.887843 33 1 0 0.771360 12.538921 3.458876 34 1 0 0.972251 7.973972 5.304239 35 1 0 -2.195420 8.928836 4.119147 36 1 0 -2.751079 7.052199 8.938971 37 1 0 -1.057103 6.791728 10.479514 38 1 0 0.584332 5.765121 12.003830 39 1 0 3.171205 4.936824 8.667215 40 1 0 1.505645 5.947006 7.133782 41 1 0 1.965959 8.735312 2.374566 42 1 0 0.401522 11.001120 -0.911383 43 1 0 -1.627581 11.577878 0.483154 44 1 0 -0.935387 11.038198 4.904210 45 1 0 -0.170927 10.053457 6.171987 46 1 0 -0.416171 6.479054 3.655995 47 1 0 -2.191944 6.465884 3.611665 48 1 0 -1.283431 7.386398 2.399220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828923 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660079 4.226031 4.800652 0.000000 5 N 5.455312 3.836736 5.507652 2.828446 0.000000 6 N 5.988563 5.139828 6.075721 3.061484 1.348130 7 N 7.641762 5.251798 5.409863 4.442735 2.188846 8 N 2.555487 5.214215 7.457863 2.798752 4.385244 9 N 9.343753 12.639388 13.276733 9.055636 10.181662 10 C 7.261144 5.785332 5.975631 4.018129 2.082180 11 C 6.583458 3.947913 5.079785 3.768525 1.345083 12 C 4.072209 2.987615 5.803451 2.416282 1.449926 13 C 4.022070 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882707 2.440696 3.840189 15 C 3.723443 3.830981 5.624219 2.928519 5.027618 16 C 1.734032 4.174010 7.184707 2.957538 4.272599 17 C 1.716917 6.253437 9.556126 5.014116 5.939957 18 C 2.539502 6.282673 8.831307 4.117091 5.356486 19 C 8.188611 11.525910 12.373248 8.026641 9.186814 20 C 3.984471 7.575617 9.554487 4.799636 6.069682 21 C 4.696576 8.646015 10.900366 6.117813 7.060216 22 C 6.071609 9.877933 11.714454 7.006393 7.971087 23 C 6.755281 10.156929 11.315941 6.806665 8.012662 24 C 6.293541 9.271086 10.028377 5.655577 7.157172 25 C 4.977576 7.949334 9.074485 4.518098 6.133408 26 C 5.240953 2.369173 3.620518 2.355908 2.961305 27 C 6.417421 3.620924 2.346378 2.650797 3.586503 28 C 7.575813 4.072120 1.344007 4.036458 4.583974 29 C 7.802165 3.615401 2.349706 4.947212 5.053253 30 C 6.869397 2.344325 3.607781 4.795260 4.628395 31 C 5.549502 1.353413 4.062899 3.679245 3.617656 32 H 8.066876 6.859437 6.597241 4.739743 3.123489 33 H 6.730660 3.327902 4.891058 4.257230 2.134192 34 H 4.164121 4.768044 5.749231 0.974567 3.211345 35 H 2.834638 2.249575 6.202395 3.358529 4.122315 36 H 2.452739 7.156613 10.634051 6.077802 6.865233 37 H 4.417636 8.637830 11.406636 6.613465 7.306643 38 H 6.770950 10.732666 12.756588 8.026887 8.819902 39 H 7.120630 9.728847 9.891917 5.845397 7.487211 40 H 4.918624 7.345956 8.076899 3.669668 5.634594 41 H 6.582318 4.511638 2.585811 2.263554 3.718123 42 H 8.834625 4.505934 2.589361 5.990215 6.015613 43 H 7.292462 2.556686 4.508712 5.761354 5.358217 44 H 4.093998 2.295705 6.139566 3.359635 2.079054 45 H 3.531363 3.836883 6.740413 2.705412 2.048342 46 H 4.207495 4.672276 5.544086 2.582966 5.136757 47 H 3.481245 4.401043 6.593439 3.918877 5.940890 48 H 4.619425 3.527806 4.881480 3.307970 5.218760 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482097 6.443363 0.000000 9 N 9.226682 11.342797 7.628481 0.000000 10 C 1.319579 1.359508 5.770145 10.036279 0.000000 11 C 2.201611 1.320761 5.661954 11.376900 2.088952 12 C 2.435770 3.602661 3.348466 10.005715 3.475211 13 C 3.281137 4.363903 2.969620 10.015968 4.256210 14 C 4.615676 5.856867 2.477353 10.048670 5.712440 15 C 5.708992 6.853445 3.164221 10.350405 6.722955 16 C 4.749006 6.427865 1.301753 8.885606 6.008124 17 C 6.099300 8.074716 2.308079 7.753205 7.416360 18 C 5.304617 7.403424 1.381215 6.859983 6.612617 19 C 8.300418 10.467865 6.487942 1.157946 9.191756 20 C 5.693826 7.918962 2.466475 5.385839 6.928515 21 C 6.611555 8.855785 3.731813 4.830907 7.810699 22 C 7.333193 9.587424 4.877086 3.508290 8.431458 23 C 7.243651 9.466438 5.082412 2.596086 8.249724 24 C 6.415940 8.595171 4.250708 3.508462 7.417112 25 C 5.585087 7.778917 2.869288 4.832008 6.711858 26 C 3.966884 4.255787 4.433914 11.371281 4.564690 27 C 4.309436 4.309954 5.216100 11.583691 4.638578 28 C 5.373030 4.838833 6.564556 12.912249 5.451613 29 C 6.065398 5.296584 7.223300 13.976334 6.130107 30 C 5.827467 5.248685 6.683732 13.808655 6.073679 31 C 4.845498 4.745982 5.348108 12.568473 5.338812 32 H 2.099663 2.152073 6.403194 9.774183 1.080750 33 H 3.229925 2.150880 6.134330 12.304637 3.150092 34 H 3.217511 4.979462 1.976965 8.180757 4.341038 35 H 5.108582 6.100737 3.321220 10.943532 6.142664 36 H 6.975668 8.973523 3.350934 7.706433 8.281728 37 H 6.981973 9.175277 4.069055 5.637125 8.205603 38 H 8.167505 10.404959 5.836393 3.487778 9.238070 39 H 6.667295 8.741687 4.893226 3.488135 7.547850 40 H 5.161688 7.248650 2.520736 5.647754 6.258980 41 H 4.109473 4.393248 4.984463 10.807254 4.448869 42 H 7.001826 6.003181 8.298370 14.986532 6.937786 43 H 6.624270 5.926015 7.431454 14.701311 6.846809 44 H 3.264477 3.970734 4.034947 10.905984 4.128855 45 H 2.522230 4.196797 2.734182 9.137006 3.756747 46 H 5.583956 6.872677 2.968128 9.612526 6.585676 47 H 6.624212 7.853821 3.464327 10.531108 7.700268 48 H 6.029483 6.830850 4.169244 11.308397 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550130 0.000000 14 C 4.754889 2.547283 1.559952 0.000000 15 C 5.827474 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956875 2.518743 1.506672 2.483359 17 C 7.216354 4.762511 4.810448 3.914174 4.677906 18 C 6.681680 4.355879 4.268418 3.669687 4.344128 19 C 10.416656 8.933537 8.936517 8.922322 9.254519 20 C 7.409521 5.334406 5.286932 4.936465 5.475217 21 C 8.398694 6.367448 6.524053 6.143309 6.765011 22 C 9.285889 7.447342 7.593877 7.342759 7.879328 23 C 9.287238 7.637005 7.628068 7.536792 7.918057 24 C 8.404647 6.804779 6.607477 6.599828 6.859134 25 C 7.419942 5.607618 5.350511 5.236929 5.548514 26 C 3.205171 2.506618 1.523976 2.531176 3.006358 27 C 3.594052 3.568980 2.537009 3.623711 3.675214 28 C 4.222014 4.698986 3.806990 4.768802 4.683469 29 C 4.521126 5.054612 4.348157 5.121301 5.137055 30 C 4.212998 4.367994 3.843130 4.414477 4.679505 31 C 3.557291 3.090508 2.553811 3.112281 3.643272 32 H 3.132580 4.461150 5.181540 6.619171 7.568811 33 H 1.081515 2.856637 3.538442 4.810239 5.840286 34 H 4.351822 2.646200 1.931006 2.508567 3.070554 35 H 4.876033 2.762129 2.165293 1.092967 2.159861 36 H 8.138683 5.718994 5.868383 4.950106 5.679122 37 H 8.633893 6.514763 6.807180 6.304218 7.042338 38 H 10.124758 8.307048 8.553986 8.274179 8.860379 39 H 8.659758 7.269230 6.956587 7.080028 7.201765 40 H 6.866669 5.127160 4.638601 4.612628 4.771394 41 H 3.908495 3.821084 2.739792 3.875014 3.818866 42 H 5.344761 6.099647 5.431096 6.173065 6.106085 43 H 4.865545 5.044486 4.688204 5.085152 5.396692 44 H 2.735430 1.091195 2.189015 2.810149 4.234037 45 H 3.311899 1.091435 2.178565 2.765694 4.189235 46 H 6.002360 4.198432 2.770035 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788161 4.239753 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024197 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155740 3.758945 2.487256 3.722055 1.400473 26 C 3.861003 6.236254 5.758571 10.318913 6.777140 27 C 4.886595 7.252280 6.584914 10.595256 7.417065 28 C 6.136644 8.537548 7.934976 11.942429 8.798406 29 C 6.574807 8.974369 8.560385 12.966989 9.573352 30 C 5.854581 8.179589 7.946957 12.749748 9.092334 31 C 4.506718 6.814230 6.585724 11.490164 7.752054 32 H 6.804149 8.042608 7.147532 9.022936 7.256914 33 H 5.687861 7.593050 7.199477 11.312924 8.078857 34 H 2.488028 4.243593 3.227801 7.126644 3.828785 35 H 2.120851 4.259243 4.328790 9.803538 5.703659 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734784 2.724680 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673666 3.405600 39 H 6.185304 5.879678 4.636446 2.673585 3.405832 40 H 3.776383 4.027540 2.685848 4.597476 2.150748 41 H 4.924711 7.180029 6.336575 9.862511 6.983315 42 H 7.639926 10.041109 9.638479 13.992003 10.646737 43 H 6.488472 8.720470 8.631208 13.624339 9.850675 44 H 3.342552 5.069254 4.941289 9.816945 6.063102 45 H 2.572010 3.923548 3.506237 8.053317 4.429955 46 H 2.756917 4.791084 4.173838 8.553369 5.068226 47 H 2.695011 4.494735 4.395681 9.426604 5.580985 48 H 3.437687 5.711750 5.399016 10.228879 6.520739 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038036 9.086330 9.047956 7.954713 6.739824 27 C 8.738528 9.656445 9.421640 8.214852 7.122599 28 C 10.120445 11.042311 10.789788 9.564624 8.492881 29 C 10.854573 11.875523 11.751703 10.584808 9.432914 30 C 10.305528 11.423898 11.461392 10.390644 9.153062 31 C 8.942639 10.082186 10.175403 9.153650 7.886742 32 H 8.057346 8.513235 8.222703 7.434819 6.917505 33 H 9.090618 10.065556 10.130643 9.236302 8.169436 34 H 5.154205 6.040913 5.872249 4.756079 3.572917 35 H 6.798314 8.069829 8.394565 7.545696 6.169639 36 H 2.924808 4.245396 5.261253 5.280183 4.283850 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325996 9.129239 8.760777 7.498924 6.507939 42 H 11.933853 12.945193 12.795230 11.608951 10.477300 43 H 11.013731 12.184161 12.307332 11.285685 10.016074 44 H 7.009813 8.170637 8.489943 7.733038 6.498115 45 H 5.365353 6.456637 6.742009 6.029534 4.847067 46 H 6.425017 7.410654 7.279888 6.124851 4.893490 47 H 6.780312 7.933969 8.075640 7.110531 5.798294 48 H 7.825455 8.926257 8.915567 7.804998 6.523212 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532161 5.461994 6.242853 7.012801 7.067947 33 H 3.045922 3.541863 3.909875 3.885649 3.429390 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022332 4.969867 5.021927 4.066187 36 H 7.287313 8.326277 9.605113 10.008574 9.167326 37 H 8.326597 9.165906 10.529921 11.147989 10.475219 38 H 10.060316 10.675449 12.061566 12.863404 12.365172 39 H 8.191158 8.269034 9.570619 10.685207 10.631346 40 H 5.930251 6.197211 7.547937 8.539876 8.353091 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746987 3.991183 4.918371 4.970062 4.035705 45 H 3.457270 4.471154 5.688348 6.113937 5.417757 46 H 3.347302 3.693914 4.799856 5.516141 5.289574 47 H 4.007519 4.730846 5.656450 5.989890 5.435210 48 H 2.667809 3.178177 3.938530 4.280691 3.910534 31 32 33 34 35 31 C 0.000000 32 H 6.374531 0.000000 33 H 2.971427 4.165303 0.000000 34 H 4.434302 4.969855 4.927930 0.000000 35 H 2.796880 7.125157 4.719159 3.514307 0.000000 36 H 7.806039 8.863859 8.517227 5.284328 5.202041 37 H 9.093720 8.522261 9.255424 5.683260 6.805680 38 H 11.009828 9.281927 10.905760 7.064985 8.938924 39 H 9.467065 7.470143 9.522497 5.036792 8.088372 40 H 7.143090 6.523027 7.582708 2.782144 5.628252 41 H 3.371854 5.124208 4.131614 3.185920 4.516425 42 H 3.388285 7.770950 4.647664 6.937097 6.028657 43 H 2.134573 7.861034 3.941249 6.556686 4.534347 44 H 2.800196 5.165190 2.693352 3.631609 2.579422 45 H 4.099316 4.605138 3.798211 2.526678 3.094753 46 H 4.288239 7.320812 6.178274 2.622823 3.062951 47 H 4.441883 8.546475 6.759164 3.892462 2.514693 48 H 3.111378 7.776522 5.647437 3.724578 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304490 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294610 4.960210 4.302439 0.000000 40 H 4.753931 4.298273 4.959765 2.479108 0.000000 41 H 8.256800 8.866037 10.171218 7.448394 5.535041 42 H 11.070788 12.231071 13.937426 11.670320 9.564927 43 H 9.656338 11.097742 13.092237 11.580622 9.260382 44 H 5.955185 7.009375 8.973265 8.261420 6.070408 45 H 4.829176 5.475306 7.278093 6.601208 4.538600 46 H 5.804320 6.860683 8.437835 6.352958 4.008922 47 H 5.388560 6.968600 8.867198 7.527282 5.132904 48 H 6.710739 8.105307 9.917944 8.070437 5.680394 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485553 5.967397 4.507341 0.000000 45 H 4.552384 7.169372 6.067002 1.778024 0.000000 46 H 3.522400 6.479092 6.126372 4.755356 4.377981 47 H 4.895802 6.910311 6.019848 4.914841 4.848756 48 H 3.518340 5.183182 4.621499 4.442044 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722452 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8863625773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000003 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2126 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 0.000000091 -0.000002875 -0.000001174 2 9 -0.000000992 -0.000001313 -0.000000265 3 9 0.000000970 0.000002830 0.000000912 4 8 0.000000465 0.000000857 0.000000212 5 7 -0.000002080 0.000000525 0.000001028 6 7 -0.000002087 0.000001435 0.000000988 7 7 -0.000002692 0.000002085 0.000001840 8 7 0.000000589 -0.000000901 -0.000000604 9 7 0.000001249 0.000001264 0.000000125 10 6 -0.000002606 0.000002346 0.000001459 11 6 -0.000002459 0.000001149 0.000001173 12 6 -0.000001267 -0.000000196 0.000000255 13 6 -0.000000172 -0.000000058 0.000000067 14 6 0.000000528 -0.000001095 -0.000000572 15 6 0.000001798 -0.000000866 -0.000000836 16 6 0.000000438 -0.000001551 -0.000000687 17 6 0.000000131 -0.000002541 -0.000001087 18 6 0.000000439 -0.000001459 -0.000000756 19 6 0.000001293 0.000000735 0.000000150 20 6 0.000000645 -0.000000905 -0.000000476 21 6 0.000000215 -0.000001346 -0.000000643 22 6 0.000000298 -0.000000770 -0.000000424 23 6 0.000000925 0.000000247 -0.000000218 24 6 0.000001361 0.000000719 -0.000000186 25 6 0.000001195 0.000000157 -0.000000269 26 6 -0.000000023 0.000000355 0.000000190 27 6 0.000000551 0.000001418 0.000000409 28 6 0.000000499 0.000001814 0.000000529 29 6 0.000000072 0.000001116 0.000000475 30 6 -0.000000412 0.000000061 0.000000106 31 6 -0.000000569 -0.000000232 -0.000000013 32 1 -0.000002793 0.000002890 0.000001938 33 1 -0.000002642 0.000000837 0.000000938 34 1 0.000000489 0.000000515 0.000000109 35 1 0.000000114 -0.000001726 -0.000000747 36 1 0.000000054 -0.000003216 -0.000001327 37 1 -0.000000229 -0.000002186 -0.000000830 38 1 0.000000089 -0.000001214 -0.000000495 39 1 0.000001823 0.000001535 0.000000149 40 1 0.000001505 0.000000554 -0.000000177 41 1 0.000000848 0.000001973 0.000000598 42 1 0.000000097 0.000001437 0.000000577 43 1 -0.000000822 -0.000000492 0.000000035 44 1 -0.000001859 -0.000000895 0.000000123 45 1 -0.000001468 -0.000000568 0.000000164 46 1 0.000002234 -0.000000209 -0.000000688 47 1 0.000002256 -0.000001615 -0.000001275 48 1 0.000001911 -0.000000625 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003216 RMS 0.000001225 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 0.000000059 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= 9.09D-13 DEPred=-7.93D-12 R=-1.15D-01 Trust test=-1.15D-01 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.85867606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.001994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962931 7.948399 6.665675 2 9 0 -2.010533 10.803461 2.889447 3 9 0 2.351619 9.527665 -0.056451 4 8 0 1.107025 8.410760 4.443524 5 7 0 1.133718 11.171736 5.057061 6 7 0 2.183323 10.902765 5.859207 7 7 0 2.699673 12.558096 4.411431 8 7 0 -0.483225 7.355938 6.490838 9 7 0 3.712801 4.223646 12.038434 10 6 0 3.095098 11.758238 5.437163 11 6 0 1.460100 12.154735 4.198902 12 6 0 -0.086835 10.393309 5.138226 13 6 0 -0.044886 9.172983 4.183267 14 6 0 -1.330308 8.308376 4.366555 15 6 0 -1.303881 7.079782 3.447408 16 6 0 -1.463437 7.861280 5.799190 17 6 0 -2.194589 7.256495 8.036340 18 6 0 -0.876028 7.013199 7.769897 19 6 0 2.938048 4.697107 11.319801 20 6 0 0.107408 6.424082 8.696806 21 6 0 -0.143009 6.371340 10.074304 22 6 0 0.779588 5.802851 10.938216 23 6 0 1.975682 5.284821 10.427226 24 6 0 2.242277 5.339527 9.054867 25 6 0 1.310028 5.907110 8.199042 26 6 0 0.061705 9.664238 2.744583 27 6 0 1.175960 9.352377 1.966565 28 6 0 1.266844 9.841265 0.672435 29 6 0 0.287986 10.639841 0.103561 30 6 0 -0.828553 10.956974 0.870731 31 6 0 -0.919286 10.467333 2.162862 32 1 0 4.075965 11.811429 5.887821 33 1 0 0.771315 12.538944 3.458879 34 1 0 0.972256 7.973976 5.304244 35 1 0 -2.195414 8.928822 4.119138 36 1 0 -2.751063 7.052252 8.938990 37 1 0 -1.057065 6.791792 10.479525 38 1 0 0.584361 5.765161 12.003836 39 1 0 3.171161 4.936726 8.667199 40 1 0 1.505609 5.946932 7.133772 41 1 0 1.965972 8.735323 2.374577 42 1 0 0.401532 11.001110 -0.911385 43 1 0 -1.627581 11.577859 0.483144 44 1 0 -0.935405 11.038192 4.904210 45 1 0 -0.170932 10.053463 6.171987 46 1 0 -0.416140 6.479053 3.656012 47 1 0 -2.191912 6.465865 3.611673 48 1 0 -1.283401 7.386379 2.399227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828906 0.000000 3 F 8.713523 5.416118 0.000000 4 O 4.660072 4.226032 4.800652 0.000000 5 N 5.455279 3.836728 5.507654 2.828450 0.000000 6 N 5.988538 5.139821 6.075708 3.061481 1.348130 7 N 7.641727 5.251782 5.409863 4.442742 2.188846 8 N 2.555487 5.214221 7.457863 2.798757 4.385263 9 N 9.343753 12.639402 13.276734 9.055642 10.181709 10 C 7.261117 5.785319 5.975618 4.018129 2.082181 11 C 6.583421 3.947898 5.079796 3.768534 1.345083 12 C 4.072175 2.987615 5.803453 2.416282 1.449926 13 C 4.022057 2.862900 4.883056 1.405567 2.479443 14 C 2.842709 2.978255 5.882706 2.440697 3.840189 15 C 3.723464 3.830987 5.624218 2.928518 5.027619 16 C 1.734032 4.174008 7.184707 2.957539 4.272597 17 C 1.716917 6.253427 9.556123 5.014111 5.939936 18 C 2.539502 6.282673 8.831305 4.117090 5.356490 19 C 8.188611 11.525922 12.373249 8.026646 9.186857 20 C 3.984471 7.575621 9.554486 4.799638 6.069701 21 C 4.696576 8.646011 10.900356 6.117802 7.060210 22 C 6.071609 9.877933 11.714445 7.006385 7.971093 23 C 6.755280 10.156939 11.315942 6.806670 8.012699 24 C 6.293540 9.271104 10.028388 5.655594 7.157235 25 C 4.977575 7.949350 9.074496 4.518117 6.133467 26 C 5.240943 2.369173 3.620518 2.355909 2.961303 27 C 6.417415 3.620925 2.346378 2.650797 3.586504 28 C 7.575808 4.072120 1.344007 4.036459 4.583974 29 C 7.802157 3.615401 2.349706 4.947212 5.053250 30 C 6.869386 2.344325 3.607781 4.795260 4.628389 31 C 5.549489 1.353413 4.062898 3.679246 3.617651 32 H 8.066852 6.859424 6.597220 4.739741 3.123490 33 H 6.730619 3.327887 4.891084 4.257245 2.134193 34 H 4.164114 4.768046 5.749229 0.974567 3.211360 35 H 2.834636 2.249576 6.202391 3.358529 4.122314 36 H 2.452739 7.156600 10.634048 6.077796 6.865205 37 H 4.417637 8.637816 11.406617 6.613445 7.306610 38 H 6.770951 10.732662 12.756573 8.026873 8.819894 39 H 7.120629 9.728872 9.891938 5.845425 7.487297 40 H 4.918621 7.345980 8.076922 3.669707 5.634679 41 H 6.582314 4.511638 2.585812 2.263553 3.718128 42 H 8.834619 4.505935 2.589361 5.990216 6.015609 43 H 7.292450 2.556685 4.508712 5.761354 5.358210 44 H 4.093951 2.295706 6.139573 3.359635 2.079054 45 H 3.531328 3.836886 6.740412 2.705408 2.048342 46 H 4.207516 4.672282 5.544087 2.582963 5.136757 47 H 3.481279 4.401051 6.593438 3.918875 5.940890 48 H 4.619444 3.527816 4.881478 3.307968 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482122 6.443386 0.000000 9 N 9.226743 11.342868 7.628480 0.000000 10 C 1.319579 1.359507 5.770171 10.036354 0.000000 11 C 2.201611 1.320761 5.661973 11.376955 2.088952 12 C 2.435770 3.602660 3.348478 10.005741 3.475211 13 C 3.281133 4.363904 2.969626 10.015977 4.256207 14 C 4.615676 5.856866 2.477350 10.048666 5.712440 15 C 5.708989 6.853445 3.164206 10.350378 6.722952 16 C 4.749010 6.427865 1.301754 8.885606 6.008127 17 C 6.099287 8.074697 2.308080 7.753204 7.416347 18 C 5.304629 7.403432 1.381215 6.859983 6.612630 19 C 8.300476 10.467929 6.487941 1.157946 9.191826 20 C 5.693856 7.918990 2.466475 5.385839 6.928548 21 C 6.611557 8.855785 3.731811 4.830907 7.810703 22 C 7.333208 9.587439 4.877085 3.508291 8.431478 23 C 7.243702 9.466493 5.082411 2.596087 8.249785 24 C 6.416022 8.595257 4.250709 3.508462 7.417205 25 C 5.585163 7.778992 2.869290 4.832008 6.711940 26 C 3.966875 4.255781 4.433917 11.371289 4.564680 27 C 4.309425 4.309954 5.216101 11.583695 4.638567 28 C 5.373018 4.838829 6.564557 12.912253 5.451599 29 C 6.065384 5.296573 7.223302 13.976341 6.130090 30 C 5.827455 5.248670 6.683735 13.808664 6.073662 31 C 4.845488 4.745969 5.348112 12.568483 5.338798 32 H 2.099662 2.152073 6.403221 9.774271 1.080750 33 H 3.229926 2.150880 6.134346 12.304685 3.150092 34 H 3.217526 4.979482 1.976968 8.180762 4.341055 35 H 5.108583 6.100733 3.321222 10.943534 6.142662 36 H 6.975649 8.973496 3.350935 7.706432 8.281708 37 H 6.981945 9.175244 4.069052 5.637126 8.205574 38 H 8.167504 10.404957 5.836391 3.487779 9.238072 39 H 6.667404 8.741805 4.893228 3.488134 7.547976 40 H 5.161792 7.248753 2.520739 5.647754 6.259092 41 H 4.109464 4.393255 4.984464 10.807256 4.448862 42 H 7.001811 6.003169 8.298372 14.986538 6.937767 43 H 6.624257 5.925996 7.431457 14.701321 6.846790 44 H 3.264479 3.970734 4.034953 10.906008 4.128857 45 H 2.522233 4.196798 2.734197 9.137031 3.756750 46 H 5.583951 6.872679 2.968108 9.612492 6.585673 47 H 6.624211 7.853820 3.464308 10.531072 7.700266 48 H 6.029479 6.830850 4.169231 11.308370 6.893001 11 12 13 14 15 11 C 0.000000 12 C 2.525462 0.000000 13 C 3.340071 1.550130 0.000000 14 C 4.754888 2.547282 1.559952 0.000000 15 C 5.827476 3.914017 2.551087 1.534592 0.000000 16 C 5.435232 2.956870 2.518742 1.506672 2.483359 17 C 7.216331 4.762488 4.810439 3.914175 4.677915 18 C 6.681683 4.355877 4.268416 3.669685 4.344122 19 C 10.416705 8.933561 8.936525 8.922318 9.254494 20 C 7.409541 5.334415 5.286935 4.936462 5.475203 21 C 8.398689 6.367438 6.524044 6.143305 6.765003 22 C 9.285898 7.447341 7.593872 7.342755 7.879315 23 C 9.287280 7.637025 7.628075 7.536789 7.918035 24 C 8.404716 6.804818 6.607495 6.599826 6.859105 25 C 7.420004 5.607656 5.350530 5.236928 5.548486 26 C 3.205172 2.506619 1.523977 2.531176 3.006360 27 C 3.594060 3.568981 2.537009 3.623710 3.675214 28 C 4.222021 4.698988 3.806991 4.768802 4.683470 29 C 4.521125 5.054614 4.348158 5.121301 5.137059 30 C 4.212990 4.367995 3.843130 4.414478 4.679510 31 C 3.557283 3.090509 2.553811 3.112281 3.643277 32 H 3.132580 4.461150 5.181536 6.619170 7.568807 33 H 1.081515 2.856637 3.538448 4.810239 5.840293 34 H 4.351840 2.646207 1.931006 2.508563 3.070541 35 H 4.876029 2.762131 2.165293 1.092967 2.159861 36 H 8.138652 5.718967 5.868373 4.950107 5.679134 37 H 8.633858 6.514733 6.807161 6.304213 7.042338 38 H 10.124751 8.307037 8.553976 8.274175 8.860369 39 H 8.659854 7.269284 6.956614 7.080028 7.201729 40 H 6.866757 5.127217 4.638633 4.612628 4.771358 41 H 3.908509 3.821086 2.739791 3.875013 3.818864 42 H 5.344759 6.099649 5.431097 6.173065 6.106089 43 H 4.865533 5.044486 4.688204 5.085152 5.396697 44 H 2.735429 1.091195 2.189015 2.810145 4.234035 45 H 3.311899 1.091435 2.178564 2.765695 4.189234 46 H 6.002364 4.198429 2.770034 2.164948 1.092005 47 H 6.785666 4.710258 3.502132 2.169575 1.092006 48 H 5.788164 4.239755 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715936 3.024198 2.501918 3.721187 1.401068 22 C 5.973097 4.402237 3.774156 2.455042 2.421090 23 C 6.315410 5.195670 4.263911 1.438140 2.789753 24 C 5.539945 4.939427 3.765123 2.454939 2.421185 25 C 4.155741 3.758943 2.487256 3.722055 1.400474 26 C 3.861002 6.236248 5.758570 10.318920 6.777142 27 C 4.886595 7.252276 6.584913 10.595260 7.417065 28 C 6.136643 8.537544 7.934975 11.942432 8.798406 29 C 6.574806 8.974363 8.560383 12.966995 9.573353 30 C 5.854580 8.179582 7.946956 12.749756 9.092336 31 C 4.506716 6.814222 6.585723 11.490173 7.752057 32 H 6.804154 8.042599 7.147549 9.023017 7.256951 33 H 5.687857 7.593023 7.199477 11.312968 8.078872 34 H 2.488026 4.243588 3.227800 7.126650 3.828787 35 H 2.120851 4.259243 4.328791 9.803540 5.703661 36 H 3.488675 1.079887 2.209991 6.601587 2.936682 37 H 4.818141 2.734787 2.724680 4.588540 2.160855 38 H 6.861839 5.068300 4.649363 2.673666 3.405600 39 H 6.185305 5.879675 4.636446 2.673585 3.405832 40 H 3.776384 4.027537 2.685847 4.597476 2.150748 41 H 4.924711 7.180026 6.336573 9.862513 6.983314 42 H 7.639925 10.041104 9.638477 13.992008 10.646737 43 H 6.488470 8.720462 8.631206 13.624348 9.850677 44 H 3.342540 5.069222 4.941281 9.816965 6.063105 45 H 2.572006 3.923523 3.506235 8.053341 4.429964 46 H 2.756917 4.791093 4.173830 8.553337 5.068207 47 H 2.695011 4.494751 4.395674 9.426571 5.580967 48 H 3.437687 5.711758 5.399010 10.228855 6.520726 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791681 2.429225 1.399084 0.000000 25 C 2.417321 2.792009 2.407311 1.386966 0.000000 26 C 8.038029 9.086325 9.047962 7.954729 6.739840 27 C 8.738519 9.656438 9.421643 8.214866 7.122613 28 C 10.120435 11.042304 10.789791 9.564637 8.492894 29 C 10.854565 11.875517 11.751707 10.584822 9.432927 30 C 10.305521 11.423895 11.461399 10.390659 9.153076 31 C 8.942633 10.082183 10.175411 9.153666 7.886757 32 H 8.057354 8.513261 8.222774 7.434924 6.917596 33 H 9.090609 10.065561 10.130679 9.236363 8.169491 34 H 5.154196 6.040907 5.872254 4.756096 3.572937 35 H 6.798315 8.069830 8.394567 7.545698 6.169642 36 H 2.924811 4.245398 5.261252 5.280180 4.283846 37 H 1.084657 2.135812 3.386923 3.876130 3.403880 38 H 2.149329 1.084011 2.156896 3.409732 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397764 3.875780 3.392079 2.145280 1.083807 41 H 8.325985 9.129229 8.760778 7.498937 6.507952 42 H 11.933845 12.945187 12.795234 11.608964 10.477312 43 H 11.013725 12.184159 12.307339 11.285700 10.016088 44 H 7.009798 8.170632 8.489960 7.733071 6.498145 45 H 5.365342 6.456635 6.742029 6.029574 4.847106 46 H 6.425004 7.410635 7.279858 6.124813 4.893454 47 H 6.780305 7.933955 8.075609 7.110487 5.798253 48 H 7.825447 8.926244 8.915545 7.804970 6.523187 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386378 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384768 32 H 5.532148 5.461979 6.242833 7.012779 7.067927 33 H 3.045932 3.541885 3.909897 3.885661 3.429391 34 H 3.199681 3.616848 5.002720 5.884060 5.638903 35 H 2.743141 4.022329 4.969863 5.021924 4.066184 36 H 7.287305 8.326272 9.605108 10.008567 9.167317 37 H 8.326579 9.165888 10.529903 11.147972 10.475203 38 H 10.060305 10.675436 12.061553 12.863394 12.365164 39 H 8.191183 8.269057 9.570642 10.685229 10.631369 40 H 5.930279 6.197238 7.547961 8.539898 8.353114 41 H 2.150819 1.082289 2.146899 3.405927 3.873843 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746991 3.991189 4.918379 4.970070 4.035711 45 H 3.457270 4.471154 5.688348 6.113938 5.417759 46 H 3.347304 3.693915 4.799858 5.516146 5.289580 47 H 4.007521 4.730846 5.656451 5.989893 5.435216 48 H 2.667813 3.178177 3.938531 4.280696 3.910541 31 32 33 34 35 31 C 0.000000 32 H 6.374516 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434303 4.969871 4.927949 0.000000 35 H 2.796879 7.125156 4.719153 3.514305 0.000000 36 H 7.806029 8.863842 8.517191 5.284322 5.202042 37 H 9.093705 8.522235 9.255387 5.683242 6.805679 38 H 11.009821 9.281934 10.905750 7.064974 8.938924 39 H 9.467089 7.470285 9.522583 5.036818 8.088375 40 H 7.143114 6.523147 7.582786 2.782184 5.628255 41 H 3.371854 5.124196 4.131640 3.185918 4.516422 42 H 3.388285 7.770925 4.647675 6.937096 6.028653 43 H 2.134573 7.861012 3.941242 6.556686 4.534345 44 H 2.800201 5.165192 2.693349 3.631613 2.579419 45 H 4.099318 4.605141 3.798210 2.526682 3.094759 46 H 4.288243 7.320807 6.178284 2.622805 3.062951 47 H 4.441888 8.546472 6.759168 3.892449 2.514694 48 H 3.111386 7.776514 5.647447 3.724565 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304499 0.000000 38 H 4.709027 2.464097 0.000000 39 H 6.294605 4.960211 4.302440 0.000000 40 H 4.753925 4.298273 4.959765 2.479108 0.000000 41 H 8.256796 8.866017 10.171202 7.448417 5.535070 42 H 11.070782 12.231054 13.937415 11.670341 9.564949 43 H 9.656328 11.097728 13.092230 11.580645 9.260403 44 H 5.955148 7.009340 8.973251 8.261468 6.070455 45 H 4.829146 5.475273 7.278081 6.601262 4.538658 46 H 5.804333 6.860679 8.437820 6.352912 4.008875 47 H 5.388581 6.968608 8.867191 7.527228 5.132848 48 H 6.710751 8.105306 9.917934 8.070403 5.680361 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485558 5.967404 4.507346 0.000000 45 H 4.552382 7.169373 6.067005 1.778024 0.000000 46 H 3.522399 6.479097 6.126378 4.755353 4.377975 47 H 4.895799 6.910315 6.019854 4.914838 4.848755 48 H 3.518336 5.183187 4.621508 4.442047 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358673 0.0722449 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8861134076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000014 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1362 256. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000095 -0.000002915 -0.000001263 2 9 -0.000000926 -0.000001335 -0.000000277 3 9 0.000001083 0.000002795 0.000000815 4 8 0.000000258 0.000000752 0.000000210 5 7 -0.000001346 0.000000993 0.000000537 6 7 -0.000002160 0.000001310 0.000001158 7 7 -0.000003110 0.000002270 0.000001303 8 7 0.000000550 -0.000000874 -0.000000223 9 7 0.000001372 0.000001251 0.000000244 10 6 -0.000002610 0.000001901 0.000002011 11 6 -0.000002726 0.000001274 0.000001134 12 6 -0.000001772 -0.000000313 0.000000428 13 6 0.000000153 0.000000150 -0.000000207 14 6 0.000000311 -0.000001274 -0.000000696 15 6 0.000001966 -0.000000820 -0.000000867 16 6 0.000000618 -0.000001471 -0.000000835 17 6 0.000000346 -0.000002651 -0.000001154 18 6 0.000000549 -0.000001502 -0.000000721 19 6 0.000001016 0.000000846 -0.000000102 20 6 0.000000647 -0.000000883 -0.000000669 21 6 0.000000199 -0.000001422 -0.000000727 22 6 0.000000549 -0.000000946 -0.000000394 23 6 0.000000927 0.000000270 -0.000000233 24 6 0.000001504 0.000000680 0.000000148 25 6 0.000000936 0.000000348 -0.000000200 26 6 -0.000000109 0.000000390 0.000000250 27 6 0.000000395 0.000001518 0.000000429 28 6 0.000000496 0.000001730 0.000000789 29 6 -0.000000002 0.000001140 0.000000443 30 6 -0.000000479 0.000000097 0.000000126 31 6 -0.000000369 -0.000000392 0.000000179 32 1 -0.000002706 0.000002935 0.000001928 33 1 -0.000002448 0.000000626 0.000001128 34 1 0.000000529 0.000000602 0.000000095 35 1 0.000000105 -0.000001708 -0.000000724 36 1 0.000000016 -0.000003209 -0.000001330 37 1 -0.000000273 -0.000002241 -0.000000847 38 1 0.000000073 -0.000001249 -0.000000561 39 1 0.000001794 0.000001610 0.000000150 40 1 0.000001510 0.000000587 -0.000000164 41 1 0.000000844 0.000001973 0.000000534 42 1 0.000000082 0.000001458 0.000000539 43 1 -0.000000786 -0.000000475 -0.000000007 44 1 -0.000001739 -0.000000877 0.000000114 45 1 -0.000001415 -0.000000529 0.000000170 46 1 0.000002171 -0.000000218 -0.000000691 47 1 0.000002189 -0.000001621 -0.000001263 48 1 0.000001882 -0.000000581 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003209 RMS 0.000001234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000087 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 5.50D-11 DEPred=-2.00D-11 R=-2.75D+00 Trust test=-2.75D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.11672156D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023892D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11178 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 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D102 0.02611 0.00000 0.00000 0.00000 0.00000 0.02612 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 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 0.000040 0.000004 NO Predicted change in Energy=-3.264576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962950 7.948347 6.665658 2 9 0 -2.010531 10.803475 2.889458 3 9 0 2.351601 9.527661 -0.056461 4 8 0 1.107013 8.410741 4.443510 5 7 0 1.133744 11.171708 5.057062 6 7 0 2.183337 10.902727 5.859220 7 7 0 2.699721 12.558048 4.411445 8 7 0 -0.483228 7.355952 6.490840 9 7 0 3.712823 4.223715 12.038450 10 6 0 3.095127 11.758187 5.437183 11 6 0 1.460146 12.154701 4.198904 12 6 0 -0.086823 10.393302 5.138225 13 6 0 -0.044892 9.172978 4.183262 14 6 0 -1.330321 8.308383 4.366554 15 6 0 -1.303915 7.079797 3.447397 16 6 0 -1.463445 7.861275 5.799187 17 6 0 -2.194605 7.256448 8.036324 18 6 0 -0.876035 7.013189 7.769892 19 6 0 2.938066 4.697162 11.319813 20 6 0 0.107407 6.424089 8.696804 21 6 0 -0.143033 6.371306 10.074298 22 6 0 0.779571 5.802832 10.938214 23 6 0 1.975693 5.284859 10.427233 24 6 0 2.242311 5.339606 9.054880 25 6 0 1.310055 5.907172 8.199051 26 6 0 0.061697 9.664238 2.744581 27 6 0 1.175948 9.352373 1.966557 28 6 0 1.266830 9.841265 0.672429 29 6 0 0.287976 10.639851 0.103562 30 6 0 -0.828558 10.956988 0.870738 31 6 0 -0.919290 10.467342 2.162867 32 1 0 4.075990 11.811368 5.887850 33 1 0 0.771372 12.538914 3.458873 34 1 0 0.972250 7.973971 5.304238 35 1 0 -2.195423 8.928840 4.119150 36 1 0 -2.751083 7.052184 8.938966 37 1 0 -1.057111 6.791714 10.479512 38 1 0 0.584326 5.765112 12.003829 39 1 0 3.171216 4.936847 8.667220 40 1 0 1.505654 5.947024 7.133785 41 1 0 1.965957 8.735311 2.374563 42 1 0 0.401520 11.001123 -0.911383 43 1 0 -1.627582 11.577881 0.483156 44 1 0 -0.935381 11.038200 4.904208 45 1 0 -0.170926 10.053457 6.171986 46 1 0 -0.416181 6.479054 3.655989 47 1 0 -2.191954 6.465890 3.611663 48 1 0 -1.283441 7.386404 2.399218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828928 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660080 4.226031 4.800652 0.000000 5 N 5.455323 3.836739 5.507648 2.828445 0.000000 6 N 5.988571 5.139831 6.075722 3.061486 1.348130 7 N 7.641772 5.251804 5.409863 4.442736 2.188845 8 N 2.555487 5.214214 7.457864 2.798751 4.385238 9 N 9.343754 12.639386 13.276734 9.055636 10.181652 10 C 7.261153 5.785337 5.975635 4.018131 2.082180 11 C 6.583469 3.947918 5.079780 3.768523 1.345083 12 C 4.072219 2.987616 5.803448 2.416283 1.449927 13 C 4.022073 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978252 5.882708 2.440696 3.840189 15 C 3.723436 3.830977 5.624221 2.928520 5.027618 16 C 1.734033 4.174011 7.184708 2.957537 4.272599 17 C 1.716917 6.253440 9.556127 5.014118 5.939963 18 C 2.539502 6.282673 8.831308 4.117091 5.356485 19 C 8.188611 11.525908 12.373249 8.026641 9.186804 20 C 3.984471 7.575616 9.554487 4.799637 6.069677 21 C 4.696575 8.646016 10.900369 6.117816 7.060218 22 C 6.071609 9.877933 11.714457 7.006395 7.971086 23 C 6.755281 10.156927 11.315942 6.806665 8.012653 24 C 6.293541 9.271082 10.028375 5.655573 7.157157 25 C 4.977576 7.949331 9.074483 4.518093 6.133394 26 C 5.240956 2.369173 3.620518 2.355908 2.961304 27 C 6.417423 3.620924 2.346378 2.650796 3.586501 28 C 7.575815 4.072120 1.344007 4.036458 4.583972 29 C 7.802167 3.615401 2.349706 4.947211 5.053252 30 C 6.869400 2.344325 3.607781 4.795260 4.628396 31 C 5.549505 1.353413 4.062899 3.679245 3.617658 32 H 8.066883 6.859442 6.597248 4.739747 3.123489 33 H 6.730672 3.327908 4.891047 4.257226 2.134192 34 H 4.164123 4.768044 5.749231 0.974567 3.211339 35 H 2.834637 2.249574 6.202398 3.358529 4.122316 36 H 2.452739 7.156616 10.634053 6.077804 6.865241 37 H 4.417636 8.637833 11.406641 6.613471 7.306652 38 H 6.770950 10.732668 12.756592 8.026891 8.819905 39 H 7.120630 9.728841 9.891913 5.845391 7.487190 40 H 4.918624 7.345951 8.076895 3.669659 5.634574 41 H 6.582320 4.511638 2.585811 2.263554 3.718120 42 H 8.834628 4.505934 2.589362 5.990215 6.015612 43 H 7.292466 2.556686 4.508712 5.761354 5.358220 44 H 4.094012 2.295705 6.139561 3.359636 2.079054 45 H 3.531374 3.836882 6.740412 2.705414 2.048342 46 H 4.207488 4.672274 5.544088 2.582968 5.136757 47 H 3.481235 4.401039 6.593441 3.918877 5.940890 48 H 4.619419 3.527800 4.881483 3.307970 5.218759 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482090 6.443357 0.000000 9 N 9.226668 11.342781 7.628481 0.000000 10 C 1.319579 1.359508 5.770138 10.036261 0.000000 11 C 2.201612 1.320761 5.661949 11.376888 2.088952 12 C 2.435770 3.602661 3.348463 10.005710 3.475211 13 C 3.281138 4.363905 2.969619 10.015967 4.256212 14 C 4.615676 5.856869 2.477354 10.048672 5.712442 15 C 5.708994 6.853446 3.164227 10.350414 6.722958 16 C 4.749005 6.427865 1.301753 8.885607 6.008123 17 C 6.099303 8.074722 2.308079 7.753205 7.416363 18 C 5.304614 7.403422 1.381215 6.859983 6.612614 19 C 8.300405 10.467850 6.487942 1.157947 9.191740 20 C 5.693819 7.918956 2.466475 5.385840 6.928507 21 C 6.611555 8.855785 3.731813 4.830907 7.810698 22 C 7.333189 9.587420 4.877086 3.508290 8.431452 23 C 7.243639 9.466425 5.082412 2.596087 8.249710 24 C 6.415921 8.595151 4.250708 3.508462 7.417090 25 C 5.585069 7.778900 2.869288 4.832009 6.711838 26 C 3.966887 4.255790 4.433913 11.371281 4.564694 27 C 4.309438 4.309955 5.216100 11.583691 4.638582 28 C 5.373033 4.838835 6.564556 12.912249 5.451618 29 C 6.065401 5.296588 7.223300 13.976334 6.130113 30 C 5.827470 5.248691 6.683732 13.808654 6.073685 31 C 4.845501 4.745987 5.348107 12.568472 5.338818 32 H 2.099663 2.152073 6.403187 9.774162 1.080750 33 H 3.229925 2.150881 6.134325 12.304625 3.150092 34 H 3.217506 4.979457 1.976964 8.180756 4.341034 35 H 5.108582 6.100739 3.321220 10.943531 6.142665 36 H 6.975673 8.973530 3.350934 7.706433 8.281734 37 H 6.981979 9.175284 4.069055 5.637125 8.205609 38 H 8.167506 10.404959 5.836394 3.487778 9.238069 39 H 6.667270 8.741660 4.893226 3.488136 7.547821 40 H 5.161662 7.248625 2.520735 5.647754 6.258953 41 H 4.109474 4.393247 4.984464 10.807255 4.448871 42 H 7.001829 6.003186 8.298371 14.986532 6.937792 43 H 6.624274 5.926022 7.431454 14.701310 6.846815 44 H 3.264476 3.970733 4.034946 10.905980 4.128854 45 H 2.522228 4.196796 2.734179 9.137001 3.756746 46 H 5.583959 6.872680 2.968135 9.612538 6.585680 47 H 6.624214 7.853822 3.464335 10.531120 7.700270 48 H 6.029485 6.830852 4.169249 11.308406 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550130 0.000000 14 C 4.754890 2.547283 1.559952 0.000000 15 C 5.827473 3.914017 2.551087 1.534591 0.000000 16 C 5.435236 2.956877 2.518743 1.506673 2.483359 17 C 7.216361 4.762517 4.810450 3.914174 4.677903 18 C 6.681679 4.355880 4.268419 3.669688 4.344131 19 C 10.416644 8.933532 8.936516 8.922323 9.254528 20 C 7.409516 5.334404 5.286932 4.936466 5.475222 21 C 8.398696 6.367451 6.524055 6.143310 6.765014 22 C 9.285888 7.447343 7.593878 7.342761 7.879333 23 C 9.287228 7.637001 7.628067 7.536794 7.918065 24 C 8.404631 6.804771 6.607473 6.599829 6.859144 25 C 7.419927 5.607610 5.350507 5.236930 5.548523 26 C 3.205171 2.506617 1.523976 2.531177 3.006357 27 C 3.594049 3.568978 2.537009 3.623712 3.675215 28 C 4.222011 4.698985 3.806990 4.768803 4.683470 29 C 4.521126 5.054611 4.348157 5.121302 5.137055 30 C 4.213001 4.367993 3.843130 4.414478 4.679503 31 C 3.557294 3.090508 2.553810 3.112280 3.643270 32 H 3.132580 4.461150 5.181543 6.619173 7.568815 33 H 1.081515 2.856637 3.538439 4.810239 5.840284 34 H 4.351817 2.646198 1.931005 2.508569 3.070560 35 H 4.876035 2.762129 2.165294 1.092967 2.159861 36 H 8.138692 5.719002 5.868386 4.950106 5.679118 37 H 8.633901 6.514771 6.807185 6.304219 7.042339 38 H 10.124760 8.307052 8.553989 8.274181 8.860383 39 H 8.659735 7.269218 6.956581 7.080029 7.201776 40 H 6.866648 5.127147 4.638594 4.612628 4.771406 41 H 3.908490 3.821083 2.739792 3.875016 3.818869 42 H 5.344760 6.099646 5.431096 6.173066 6.106084 43 H 4.865549 5.044486 4.688204 5.085152 5.396689 44 H 2.735430 1.091195 2.189015 2.810151 4.234037 45 H 3.311899 1.091434 2.178566 2.765694 4.189236 46 H 6.002360 4.198433 2.770036 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169574 1.092006 48 H 5.788160 4.239751 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973099 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155740 3.758945 2.487256 3.722056 1.400473 26 C 3.861004 6.236256 5.758572 10.318912 6.777140 27 C 4.886596 7.252282 6.584915 10.595256 7.417065 28 C 6.136645 8.537549 7.934977 11.942429 8.798406 29 C 6.574807 8.974370 8.560385 12.966989 9.573352 30 C 5.854582 8.179591 7.946957 12.749747 9.092334 31 C 4.506718 6.814232 6.585725 11.490162 7.752054 32 H 6.804148 8.042611 7.147528 9.022917 7.256904 33 H 5.687863 7.593057 7.199477 11.312914 8.078853 34 H 2.488028 4.243595 3.227802 7.126643 3.828785 35 H 2.120851 4.259242 4.328789 9.803538 5.703659 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818144 2.734783 2.724680 4.588539 2.160855 38 H 6.861841 5.068298 4.649363 2.673665 3.405601 39 H 6.185303 5.879678 4.636446 2.673585 3.405832 40 H 3.776382 4.027540 2.685848 4.597476 2.150747 41 H 4.924712 7.180031 6.336576 9.862512 6.983316 42 H 7.639927 10.041110 9.638479 13.992002 10.646737 43 H 6.488473 8.720473 8.631208 13.624338 9.850674 44 H 3.342557 5.069264 4.941293 9.816941 6.063103 45 H 2.572012 3.923555 3.506239 8.053313 4.429954 46 H 2.756917 4.791082 4.173842 8.553380 5.068233 47 H 2.695012 4.494732 4.395685 9.426616 5.580992 48 H 3.437687 5.711748 5.399018 10.228888 6.520744 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386967 0.000000 26 C 8.038039 9.086331 9.047955 7.954710 6.739821 27 C 8.738531 9.656447 9.421640 8.214850 7.122596 28 C 10.120448 11.042314 10.789788 9.564622 8.492879 29 C 10.854575 11.875524 11.751702 10.584806 9.432912 30 C 10.305530 11.423899 11.461391 10.390641 9.153059 31 C 8.942641 10.082187 10.175402 9.153647 7.886739 32 H 8.057343 8.513228 8.222687 7.434795 6.917483 33 H 9.090620 10.065555 10.130634 9.236287 8.169423 34 H 5.154208 6.040914 5.872248 4.756075 3.572913 35 H 6.798314 8.069829 8.394565 7.545695 6.169639 36 H 2.924807 4.245396 5.261253 5.280184 4.283850 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875795 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326000 9.129242 8.760777 7.498922 6.507937 42 H 11.933856 12.945195 12.795230 11.608949 10.477298 43 H 11.013733 12.184162 12.307331 11.285682 10.016072 44 H 7.009817 8.170640 8.489941 7.733032 6.498109 45 H 5.365357 6.456638 6.742005 6.029526 4.847058 46 H 6.425022 7.410661 7.279898 6.124863 4.893501 47 H 6.780315 7.933975 8.075650 7.110544 5.798307 48 H 7.825458 8.926262 8.915574 7.805008 6.523220 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532166 5.462000 6.242860 7.012809 7.067954 33 H 3.045918 3.541855 3.909867 3.885643 3.429390 34 H 3.199681 3.616850 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066188 36 H 7.287315 8.326279 9.605115 10.008576 9.167328 37 H 8.326601 9.165911 10.529926 11.147993 10.475223 38 H 10.060319 10.675453 12.061570 12.863408 12.365175 39 H 8.191153 8.269029 9.570615 10.685202 10.631342 40 H 5.930245 6.197205 7.547932 8.539871 8.353086 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918367 4.970059 4.035702 45 H 3.457269 4.471154 5.688347 6.113936 5.417756 46 H 3.347302 3.693916 4.799856 5.516140 5.289572 47 H 4.007518 4.730847 5.656451 5.989889 5.435208 48 H 2.667808 3.178179 3.938531 4.280690 3.910530 31 32 33 34 35 31 C 0.000000 32 H 6.374538 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969851 4.927923 0.000000 35 H 2.796881 7.125158 4.719160 3.514308 0.000000 36 H 7.806042 8.863863 8.517236 5.284330 5.202040 37 H 9.093724 8.522266 9.255433 5.683265 6.805679 38 H 11.009830 9.281925 10.905763 7.064988 8.938923 39 H 9.467059 7.470110 9.522476 5.036786 8.088371 40 H 7.143084 6.522999 7.582688 2.782135 5.628252 41 H 3.371854 5.124213 4.131605 3.185921 4.516427 42 H 3.388285 7.770959 4.647658 6.937098 6.028659 43 H 2.134574 7.861041 3.941251 6.556686 4.534348 44 H 2.800194 5.165189 2.693352 3.631608 2.579422 45 H 4.099315 4.605136 3.798211 2.526677 3.094751 46 H 4.288237 7.320818 6.178272 2.622831 3.062951 47 H 4.441880 8.546478 6.759162 3.892468 2.514693 48 H 3.111374 7.776526 5.647432 3.724583 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304488 0.000000 38 H 4.709022 2.464096 0.000000 39 H 6.294610 4.960210 4.302439 0.000000 40 H 4.753931 4.298273 4.959764 2.479108 0.000000 41 H 8.256801 8.866043 10.171222 7.448390 5.535036 42 H 11.070790 12.231076 13.937429 11.670316 9.564923 43 H 9.656341 11.097746 13.092240 11.580617 9.260378 44 H 5.955197 7.009385 8.973271 8.261410 6.070398 45 H 4.829185 5.475315 7.278098 6.601196 4.538586 46 H 5.804316 6.860686 8.437841 6.352972 4.008937 47 H 5.388555 6.968600 8.867203 7.527298 5.132921 48 H 6.710736 8.105308 9.917948 8.070448 5.680404 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528763 0.000000 44 H 4.485550 5.967393 4.507339 0.000000 45 H 4.552384 7.169371 6.067001 1.778024 0.000000 46 H 3.522404 6.479091 6.126369 4.755358 4.377984 47 H 4.895805 6.910310 6.019844 4.914841 4.848757 48 H 3.518344 5.183181 4.621495 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722452 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8863319625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000021 -0.000017 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2987 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2350 1317. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000127 -0.000002893 -0.000001167 2 9 -0.000001045 -0.000001291 -0.000000245 3 9 0.000000933 0.000002822 0.000000912 4 8 0.000000497 0.000000892 0.000000264 5 7 -0.000002440 0.000000611 0.000000948 6 7 -0.000001980 0.000001498 0.000001148 7 7 -0.000002790 0.000002114 0.000001675 8 7 0.000000593 -0.000000888 -0.000000646 9 7 0.000001261 0.000001275 0.000000128 10 6 -0.000002520 0.000002288 0.000001454 11 6 -0.000002360 0.000001043 0.000001290 12 6 -0.000001127 -0.000000270 0.000000132 13 6 -0.000000241 -0.000000166 0.000000244 14 6 0.000000761 -0.000000912 -0.000000557 15 6 0.000001710 -0.000000944 -0.000000861 16 6 0.000000302 -0.000001510 -0.000000645 17 6 0.000000106 -0.000002587 -0.000001041 18 6 0.000000414 -0.000001426 -0.000000806 19 6 0.000001135 0.000000823 0.000000001 20 6 0.000000554 -0.000000877 -0.000000435 21 6 0.000000248 -0.000001399 -0.000000560 22 6 0.000000294 -0.000000802 -0.000000499 23 6 0.000001032 0.000000187 -0.000000052 24 6 0.000001265 0.000000835 -0.000000240 25 6 0.000001432 0.000000053 -0.000000262 26 6 0.000000041 0.000000348 0.000000077 27 6 0.000000503 0.000001368 0.000000509 28 6 0.000000526 0.000001836 0.000000436 29 6 0.000000103 0.000001127 0.000000438 30 6 -0.000000444 0.000000062 0.000000197 31 6 -0.000000498 -0.000000223 -0.000000131 32 1 -0.000002779 0.000002884 0.000001940 33 1 -0.000002561 0.000000894 0.000000996 34 1 0.000000453 0.000000526 0.000000035 35 1 0.000000097 -0.000001740 -0.000000746 36 1 0.000000046 -0.000003250 -0.000001325 37 1 -0.000000257 -0.000002193 -0.000000812 38 1 0.000000058 -0.000001219 -0.000000508 39 1 0.000001848 0.000001554 0.000000142 40 1 0.000001530 0.000000568 -0.000000181 41 1 0.000000821 0.000001985 0.000000604 42 1 0.000000115 0.000001432 0.000000577 43 1 -0.000000845 -0.000000486 0.000000053 44 1 -0.000001885 -0.000000913 0.000000169 45 1 -0.000001492 -0.000000573 0.000000140 46 1 0.000002248 -0.000000183 -0.000000693 47 1 0.000002283 -0.000001616 -0.000001276 48 1 0.000001927 -0.000000662 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003250 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000045 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -4.32D-11 DEPred=-3.26D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.85009912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 -0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12093 0.00000 0.00000 0.00000 0.00000 3.12093 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23919 -0.00000 0.00000 0.00001 0.00001 1.23920 D6 -0.88044 0.00000 0.00000 0.00001 0.00001 -0.88044 D7 -2.97872 0.00000 0.00000 0.00001 0.00001 -2.97871 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00000 -0.00000 3.08486 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D12 -3.07936 0.00000 0.00000 0.00001 0.00001 -3.07936 D13 0.07107 0.00000 0.00000 0.00001 0.00001 0.07107 D14 -1.57113 0.00000 0.00000 0.00000 0.00000 -1.57113 D15 2.57388 0.00000 0.00000 0.00000 0.00000 2.57388 D16 0.52131 0.00000 0.00000 0.00000 0.00000 0.52131 D17 1.49400 0.00000 0.00000 -0.00000 -0.00000 1.49400 D18 -0.64417 -0.00000 0.00000 -0.00000 -0.00000 -0.64418 D19 -2.69674 -0.00000 0.00000 -0.00000 -0.00000 -2.69675 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00498 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D25 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D26 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12764 -0.00000 0.00000 -0.00000 -0.00000 -3.12764 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 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0.00000 0.00000 3.14156 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13934 -0.00000 0.00000 0.00000 0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11661 D88 0.01579 0.00000 0.00000 0.00000 0.00000 0.01580 D89 3.13864 -0.00000 0.00000 0.00000 0.00000 3.13864 D90 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 0.00000 0.00000 0.00000 0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D94 0.00314 -0.00000 0.00000 -0.00000 -0.00000 0.00314 D95 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D96 3.14089 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13783 0.00000 0.00000 0.00000 0.00000 3.13783 D100 0.00420 -0.00000 0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 -0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.02612 -0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.583569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962948 7.948356 6.665660 2 9 0 -2.010531 10.803475 2.889457 3 9 0 2.351601 9.527659 -0.056461 4 8 0 1.107014 8.410746 4.443513 5 7 0 1.133738 11.171712 5.057066 6 7 0 2.183332 10.902731 5.859223 7 7 0 2.699717 12.558050 4.411448 8 7 0 -0.483228 7.355949 6.490838 9 7 0 3.712822 4.223709 12.038446 10 6 0 3.095122 11.758190 5.437186 11 6 0 1.460141 12.154705 4.198908 12 6 0 -0.086827 10.393304 5.138226 13 6 0 -0.044892 9.172979 4.183263 14 6 0 -1.330319 8.308382 4.366553 15 6 0 -1.303908 7.079794 3.447398 16 6 0 -1.463445 7.861276 5.799186 17 6 0 -2.194602 7.256456 8.036325 18 6 0 -0.876034 7.013190 7.769891 19 6 0 2.938065 4.697157 11.319810 20 6 0 0.107407 6.424088 8.696803 21 6 0 -0.143028 6.371313 10.074297 22 6 0 0.779575 5.802838 10.938213 23 6 0 1.975692 5.284855 10.427231 24 6 0 2.242306 5.339594 9.054877 25 6 0 1.310051 5.907162 8.199048 26 6 0 0.061697 9.664239 2.744581 27 6 0 1.175949 9.352373 1.966557 28 6 0 1.266831 9.841264 0.672429 29 6 0 0.287976 10.639849 0.103561 30 6 0 -0.828558 10.956986 0.870736 31 6 0 -0.919290 10.467342 2.162866 32 1 0 4.075985 11.811370 5.887853 33 1 0 0.771368 12.538919 3.458877 34 1 0 0.972249 7.973971 5.304238 35 1 0 -2.195422 8.928837 4.119146 36 1 0 -2.751079 7.052195 8.938969 37 1 0 -1.057102 6.791729 10.479513 38 1 0 0.584334 5.765124 12.003829 39 1 0 3.171207 4.936828 8.667215 40 1 0 1.505646 5.947008 7.133781 41 1 0 1.965958 8.735312 2.374564 42 1 0 0.401520 11.001120 -0.911384 43 1 0 -1.627583 11.577879 0.483154 44 1 0 -0.935386 11.038199 4.904207 45 1 0 -0.170931 10.053457 6.171986 46 1 0 -0.416172 6.479055 3.655992 47 1 0 -2.191945 6.465885 3.611663 48 1 0 -1.283433 7.386399 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828925 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660079 4.226031 4.800652 0.000000 5 N 5.455313 3.836738 5.507654 2.828444 0.000000 6 N 5.988561 5.139830 6.075727 3.061484 1.348130 7 N 7.641762 5.251803 5.409867 4.442732 2.188846 8 N 2.555487 5.214215 7.457862 2.798751 4.385240 9 N 9.343753 12.639387 13.276732 9.055635 10.181655 10 C 7.261143 5.785335 5.975638 4.018127 2.082180 11 C 6.583461 3.947917 5.079787 3.768522 1.345083 12 C 4.072210 2.987614 5.803451 2.416282 1.449926 13 C 4.022070 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723442 3.830980 5.624217 2.928519 5.027618 16 C 1.734032 4.174010 7.184707 2.957537 4.272597 17 C 1.716917 6.253438 9.556125 5.014116 5.939955 18 C 2.539502 6.282673 8.831306 4.117090 5.356483 19 C 8.188611 11.525909 12.373247 8.026640 9.186807 20 C 3.984471 7.575617 9.554486 4.799636 6.069677 21 C 4.696575 8.646014 10.900365 6.117812 7.060211 22 C 6.071608 9.877932 11.714453 7.006392 7.971081 23 C 6.755281 10.156928 11.315940 6.806664 8.012655 24 C 6.293541 9.271085 10.028376 5.655576 7.157165 25 C 4.977577 7.949334 9.074484 4.518097 6.133402 26 C 5.240953 2.369173 3.620518 2.355908 2.961306 27 C 6.417421 3.620924 2.346378 2.650797 3.586505 28 C 7.575813 4.072120 1.344007 4.036459 4.583977 29 C 7.802165 3.615401 2.349706 4.947212 5.053256 30 C 6.869397 2.344325 3.607781 4.795260 4.628398 31 C 5.549503 1.353413 4.062899 3.679245 3.617659 32 H 8.066873 6.859440 6.597250 4.739742 3.123490 33 H 6.730665 3.327908 4.891056 4.257227 2.134192 34 H 4.164121 4.768044 5.749231 0.974567 3.211342 35 H 2.834638 2.249575 6.202395 3.358529 4.122316 36 H 2.452739 7.156613 10.634051 6.077802 6.865232 37 H 4.417636 8.637829 11.406635 6.613464 7.306638 38 H 6.770950 10.732665 12.756587 8.026886 8.819896 39 H 7.120630 9.728846 9.891916 5.845396 7.487205 40 H 4.918624 7.345956 8.076899 3.669667 5.634589 41 H 6.582318 4.511638 2.585811 2.263554 3.718125 42 H 8.834625 4.505935 2.589361 5.990215 6.015616 43 H 7.292463 2.556686 4.508712 5.761354 5.358221 44 H 4.094002 2.295704 6.139564 3.359636 2.079054 45 H 3.531363 3.836881 6.740414 2.705414 2.048342 46 H 4.207494 4.672276 5.544084 2.582966 5.136756 47 H 3.481244 4.401043 6.593437 3.918876 5.940890 48 H 4.619425 3.527805 4.881478 3.307970 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482091 6.443359 0.000000 9 N 9.226672 11.342784 7.628481 0.000000 10 C 1.319579 1.359508 5.770139 10.036264 0.000000 11 C 2.201611 1.320761 5.661951 11.376890 2.088952 12 C 2.435770 3.602661 3.348465 10.005713 3.475211 13 C 3.281137 4.363903 2.969620 10.015967 4.256210 14 C 4.615675 5.856867 2.477353 10.048670 5.712439 15 C 5.708992 6.853444 3.164222 10.350407 6.722954 16 C 4.749003 6.427863 1.301753 8.885606 6.008121 17 C 6.099295 8.074714 2.308079 7.753205 7.416355 18 C 5.304611 7.403419 1.381215 6.859983 6.612610 19 C 8.300408 10.467852 6.487942 1.157946 9.191742 20 C 5.693818 7.918955 2.466475 5.385839 6.928506 21 C 6.611546 8.855777 3.731813 4.830907 7.810689 22 C 7.333183 9.587414 4.877086 3.508291 8.431445 23 C 7.243641 9.466427 5.082412 2.596087 8.249711 24 C 6.415931 8.595160 4.250708 3.508462 7.417099 25 C 5.585079 7.778908 2.869288 4.832008 6.711847 26 C 3.966887 4.255789 4.433913 11.371280 4.564693 27 C 4.309441 4.309957 5.216099 11.583690 4.638582 28 C 5.373036 4.838838 6.564555 12.912248 5.451620 29 C 6.065404 5.296591 7.223300 13.976333 6.130115 30 C 5.827472 5.248692 6.683732 13.808653 6.073686 31 C 4.845501 4.745987 5.348108 12.568472 5.338817 32 H 2.099663 2.152073 6.403187 9.774165 1.080750 33 H 3.229925 2.150880 6.134328 12.304629 3.150092 34 H 3.217508 4.979458 1.976964 8.180756 4.341034 35 H 5.108582 6.100739 3.321220 10.943532 6.142664 36 H 6.975663 8.973521 3.350934 7.706433 8.281724 37 H 6.981964 9.175270 4.069054 5.637125 8.205593 38 H 8.167495 10.404949 5.836393 3.487779 9.238057 39 H 6.667286 8.741675 4.893226 3.488135 7.547837 40 H 5.161680 7.248641 2.520737 5.647754 6.258970 41 H 4.109477 4.393248 4.984462 10.807253 4.448872 42 H 7.001832 6.003189 8.298370 14.986531 6.937794 43 H 6.624275 5.926023 7.431454 14.701310 6.846816 44 H 3.264476 3.970735 4.034949 10.905984 4.128855 45 H 2.522229 4.196797 2.734181 9.137005 3.756747 46 H 5.583955 6.872675 2.968129 9.612529 6.585674 47 H 6.624211 7.853821 3.464329 10.531111 7.700267 48 H 6.029484 6.830851 4.169245 11.308399 6.893007 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340068 1.550130 0.000000 14 C 4.754889 2.547283 1.559952 0.000000 15 C 5.827474 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956875 2.518743 1.506673 2.483359 17 C 7.216354 4.762511 4.810448 3.914174 4.677905 18 C 6.681677 4.355879 4.268417 3.669687 4.344129 19 C 10.416647 8.933535 8.936516 8.922322 9.254521 20 C 7.409516 5.334405 5.286931 4.936465 5.475218 21 C 8.398689 6.367446 6.524052 6.143308 6.765012 22 C 9.285882 7.447340 7.593876 7.342759 7.879329 23 C 9.287230 7.637003 7.628067 7.536793 7.918059 24 C 8.404639 6.804778 6.607476 6.599828 6.859136 25 C 7.419935 5.607617 5.350510 5.236929 5.548516 26 C 3.205173 2.506618 1.523976 2.531176 3.006357 27 C 3.594053 3.568980 2.537009 3.623710 3.675213 28 C 4.222017 4.698987 3.806990 4.768802 4.683468 29 C 4.521131 5.054612 4.348157 5.121300 5.137054 30 C 4.213004 4.367994 3.843130 4.414477 4.679504 31 C 3.557296 3.090508 2.553811 3.112280 3.643272 32 H 3.132580 4.461150 5.181540 6.619170 7.568810 33 H 1.081515 2.856637 3.538441 4.810241 5.840287 34 H 4.351819 2.646200 1.931005 2.508567 3.070554 35 H 4.876036 2.762129 2.165293 1.092967 2.159861 36 H 8.138683 5.718995 5.868383 4.950106 5.679121 37 H 8.633888 6.514762 6.807179 6.304217 7.042339 38 H 10.124751 8.307046 8.553985 8.274179 8.860380 39 H 8.659749 7.269228 6.956586 7.080029 7.201767 40 H 6.866663 5.127159 4.638601 4.612628 4.771397 41 H 3.908494 3.821085 2.739792 3.875014 3.818866 42 H 5.344766 6.099648 5.431096 6.173065 6.106084 43 H 4.865552 5.044486 4.688204 5.085151 5.396691 44 H 2.735431 1.091195 2.189015 2.810151 4.234037 45 H 3.311899 1.091434 2.178565 2.765692 4.189234 46 H 6.002359 4.198432 2.770035 2.164948 1.092005 47 H 6.785666 4.710259 3.502132 2.169575 1.092006 48 H 5.788162 4.239752 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224405 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024196 2.501918 3.721187 1.401069 22 C 5.973098 4.402236 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939429 3.765124 2.454939 2.421185 25 C 4.155740 3.758945 2.487256 3.722055 1.400473 26 C 3.861003 6.236254 5.758571 10.318912 6.777139 27 C 4.886595 7.252280 6.584914 10.595255 7.417064 28 C 6.136644 8.537548 7.934975 11.942428 8.798405 29 C 6.574806 8.974368 8.560384 12.966988 9.573351 30 C 5.854581 8.179589 7.946956 12.749747 9.092333 31 C 4.506718 6.814230 6.585724 11.490163 7.752054 32 H 6.804145 8.042602 7.147524 9.022918 7.256902 33 H 5.687862 7.593052 7.199476 11.312916 8.078854 34 H 2.488027 4.243592 3.227800 7.126643 3.828784 35 H 2.120851 4.259243 4.328790 9.803538 5.703659 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818143 2.734784 2.724680 4.588539 2.160855 38 H 6.861840 5.068298 4.649363 2.673666 3.405600 39 H 6.185304 5.879677 4.636446 2.673585 3.405832 40 H 3.776383 4.027540 2.685848 4.597476 2.150748 41 H 4.924711 7.180029 6.336574 9.862510 6.983314 42 H 7.639925 10.041109 9.638478 13.992002 10.646736 43 H 6.488472 8.720470 8.631207 13.624338 9.850674 44 H 3.342555 5.069258 4.941292 9.816944 6.063103 45 H 2.572009 3.923547 3.506237 8.053316 4.429954 46 H 2.756917 4.791084 4.173839 8.553371 5.068227 47 H 2.695011 4.494735 4.395682 9.426607 5.580987 48 H 3.437687 5.711750 5.399016 10.228881 6.520740 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038036 9.086329 9.047955 7.954712 6.739824 27 C 8.738527 9.656444 9.421639 8.214852 7.122598 28 C 10.120444 11.042310 10.789787 9.564623 8.492880 29 C 10.854572 11.875522 11.751702 10.584808 9.432914 30 C 10.305527 11.423897 11.461391 10.390643 9.153061 31 C 8.942638 10.082184 10.175402 9.153649 7.886741 32 H 8.057332 8.513220 8.222687 7.434804 6.917491 33 H 9.090614 10.065551 10.130637 9.236296 8.169431 34 H 5.154204 6.040912 5.872248 4.756078 3.572917 35 H 6.798314 8.069829 8.394565 7.545696 6.169640 36 H 2.924808 4.245396 5.261253 5.280183 4.283849 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875795 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.325996 9.129238 8.760776 7.498923 6.507938 42 H 11.933852 12.945192 12.795229 11.608950 10.477299 43 H 11.013730 12.184160 12.307331 11.285684 10.016074 44 H 7.009814 8.170638 8.489943 7.733038 6.498115 45 H 5.365352 6.456636 6.742008 6.029534 4.847066 46 H 6.425018 7.410656 7.279890 6.124854 4.893492 47 H 6.780313 7.933971 8.075642 7.110533 5.798297 48 H 7.825456 8.926258 8.915569 7.805000 6.523214 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532164 5.462000 6.242861 7.012810 7.067954 33 H 3.045922 3.541861 3.909875 3.885651 3.429395 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022332 4.969867 5.021927 4.066187 36 H 7.287313 8.326277 9.605113 10.008574 9.167326 37 H 8.326596 9.165905 10.529920 11.147988 10.475218 38 H 10.060314 10.675448 12.061565 12.863403 12.365171 39 H 8.191157 8.269033 9.570619 10.685206 10.631346 40 H 5.930251 6.197210 7.547936 8.539875 8.353091 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991182 4.918370 4.970060 4.035703 45 H 3.457269 4.471155 5.688348 6.113937 5.417756 46 H 3.347301 3.693913 4.799854 5.516139 5.289573 47 H 4.007518 4.730845 5.656449 5.989889 5.435209 48 H 2.667809 3.178177 3.938529 4.280690 3.910532 31 32 33 34 35 31 C 0.000000 32 H 6.374536 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969850 4.927927 0.000000 35 H 2.796880 7.125157 4.719162 3.514307 0.000000 36 H 7.806039 8.863852 8.517229 5.284327 5.202041 37 H 9.093719 8.522249 9.255421 5.683259 6.805679 38 H 11.009827 9.281912 10.905755 7.064984 8.938923 39 H 9.467064 7.470127 9.522489 5.036791 8.088372 40 H 7.143090 6.523015 7.582703 2.782143 5.628253 41 H 3.371854 5.124212 4.131611 3.185920 4.516425 42 H 3.388285 7.770960 4.647666 6.937097 6.028656 43 H 2.134573 7.861042 3.941255 6.556686 4.534347 44 H 2.800194 5.165190 2.693353 3.631610 2.579423 45 H 4.099315 4.605137 3.798211 2.526680 3.094751 46 H 4.288238 7.320811 6.178274 2.622824 3.062951 47 H 4.441883 8.546473 6.759166 3.892462 2.514693 48 H 3.111377 7.776523 5.647437 3.724578 2.483745 36 37 38 39 40 36 H 0.000000 37 H 2.304490 0.000000 38 H 4.709023 2.464096 0.000000 39 H 6.294609 4.960210 4.302439 0.000000 40 H 4.753930 4.298273 4.959765 2.479108 0.000000 41 H 8.256799 8.866036 10.171217 7.448393 5.535041 42 H 11.070788 12.231070 13.937425 11.670319 9.564927 43 H 9.656338 11.097741 13.092236 11.580621 9.260382 44 H 5.955189 7.009376 8.973266 8.261420 6.070409 45 H 4.829176 5.475304 7.278092 6.601208 4.538600 46 H 5.804319 6.860684 8.437837 6.352961 4.008925 47 H 5.388560 6.968601 8.867200 7.527285 5.132907 48 H 6.710739 8.105308 9.917945 8.070440 5.680396 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507339 0.000000 45 H 4.552385 7.169372 6.067001 1.778024 0.000000 46 H 3.522399 6.479091 6.126371 4.755357 4.377981 47 H 4.895801 6.910309 6.019847 4.914842 4.848755 48 H 3.518340 5.183181 4.621498 4.442043 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358669 0.0722452 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8864445921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2726 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 0.000000069 -0.000002947 -0.000001230 2 9 -0.000001005 -0.000001300 -0.000000269 3 9 0.000000987 0.000002822 0.000000885 4 8 0.000000431 0.000000836 0.000000221 5 7 -0.000002086 0.000000897 0.000000838 6 7 -0.000001918 0.000001256 0.000001131 7 7 -0.000002972 0.000002105 0.000001778 8 7 0.000000580 -0.000000719 -0.000000529 9 7 0.000001278 0.000001293 0.000000166 10 6 -0.000002518 0.000002289 0.000001582 11 6 -0.000002481 0.000001068 0.000000994 12 6 -0.000001392 -0.000000303 0.000000298 13 6 -0.000000132 0.000000005 0.000000059 14 6 0.000000583 -0.000001033 -0.000000546 15 6 0.000001761 -0.000000891 -0.000000838 16 6 0.000000401 -0.000001606 -0.000000730 17 6 0.000000164 -0.000002617 -0.000001098 18 6 0.000000459 -0.000001504 -0.000000689 19 6 0.000001274 0.000000722 0.000000110 20 6 0.000000629 -0.000000880 -0.000000551 21 6 0.000000199 -0.000001435 -0.000000628 22 6 0.000000242 -0.000000806 -0.000000431 23 6 0.000000936 0.000000242 -0.000000196 24 6 0.000001379 0.000000799 -0.000000199 25 6 0.000001204 0.000000227 -0.000000252 26 6 0.000000008 0.000000367 0.000000181 27 6 0.000000496 0.000001408 0.000000446 28 6 0.000000497 0.000001796 0.000000567 29 6 0.000000063 0.000001140 0.000000447 30 6 -0.000000423 0.000000077 0.000000133 31 6 -0.000000493 -0.000000268 -0.000000042 32 1 -0.000002776 0.000002890 0.000001955 33 1 -0.000002550 0.000000793 0.000001015 34 1 0.000000521 0.000000550 0.000000092 35 1 0.000000113 -0.000001740 -0.000000732 36 1 0.000000032 -0.000003247 -0.000001333 37 1 -0.000000261 -0.000002254 -0.000000834 38 1 0.000000062 -0.000001272 -0.000000511 39 1 0.000001864 0.000001600 0.000000157 40 1 0.000001535 0.000000601 -0.000000169 41 1 0.000000829 0.000001973 0.000000586 42 1 0.000000101 0.000001445 0.000000575 43 1 -0.000000821 -0.000000475 0.000000037 44 1 -0.000001813 -0.000000904 0.000000150 45 1 -0.000001451 -0.000000543 0.000000161 46 1 0.000002227 -0.000000204 -0.000000697 47 1 0.000002257 -0.000001614 -0.000001280 48 1 0.000001910 -0.000000633 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003247 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000075 Search for a local minimum. Step number 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= 2.77D-11 DEPred=-2.58D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.31210233D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.110179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962971 7.948296 6.665642 2 9 0 -2.010528 10.803491 2.889468 3 9 0 2.351584 9.527654 -0.056471 4 8 0 1.107001 8.410723 4.443499 5 7 0 1.133767 11.171684 5.057064 6 7 0 2.183354 10.902690 5.859226 7 7 0 2.699763 12.558006 4.411454 8 7 0 -0.483232 7.355965 6.490842 9 7 0 3.712844 4.223779 12.038464 10 6 0 3.095155 11.758140 5.437194 11 6 0 1.460184 12.154673 4.198908 12 6 0 -0.086811 10.393295 5.138227 13 6 0 -0.044897 9.172973 4.183260 14 6 0 -1.330334 8.308390 4.366555 15 6 0 -1.303948 7.079811 3.447388 16 6 0 -1.463455 7.861272 5.799184 17 6 0 -2.194621 7.256402 8.036308 18 6 0 -0.876042 7.013179 7.769886 19 6 0 2.938082 4.697213 11.319823 20 6 0 0.107405 6.424094 8.696803 21 6 0 -0.143056 6.371272 10.074291 22 6 0 0.779553 5.802814 10.938211 23 6 0 1.975704 5.284895 10.427240 24 6 0 2.242343 5.339681 9.054893 25 6 0 1.310081 5.907233 8.199059 26 6 0 0.061690 9.664237 2.744580 27 6 0 1.175936 9.352366 1.966551 28 6 0 1.266819 9.841263 0.672425 29 6 0 0.287969 10.639859 0.103564 30 6 0 -0.828560 10.957003 0.870745 31 6 0 -0.919292 10.467352 2.162873 32 1 0 4.076017 11.811310 5.887865 33 1 0 0.771418 12.538893 3.458874 34 1 0 0.972243 7.973964 5.304233 35 1 0 -2.195430 8.928858 4.119161 36 1 0 -2.751103 7.052116 8.938943 37 1 0 -1.057157 6.791637 10.479499 38 1 0 0.584292 5.765062 12.003822 39 1 0 3.171269 4.936965 8.667239 40 1 0 1.505697 5.947115 7.133798 41 1 0 1.965942 8.735296 2.374551 42 1 0 0.401512 11.001134 -0.911380 43 1 0 -1.627580 11.577904 0.483168 44 1 0 -0.935360 11.038205 4.904212 45 1 0 -0.170917 10.053448 6.171986 46 1 0 -0.416219 6.479057 3.655968 47 1 0 -2.191993 6.465913 3.611655 48 1 0 -1.283478 7.386426 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828951 0.000000 3 F 8.713533 5.416118 0.000000 4 O 4.660089 4.226031 4.800650 0.000000 5 N 5.455365 3.836747 5.507645 2.828442 0.000000 6 N 5.988606 5.139839 6.075730 3.061489 1.348130 7 N 7.641815 5.251819 5.409863 4.442732 2.188846 8 N 2.555487 5.214207 7.457863 2.798745 4.385216 9 N 9.343754 12.639372 13.276730 9.055629 10.181599 10 C 7.261191 5.785349 5.975644 4.018132 2.082180 11 C 6.583516 3.947932 5.079771 3.768517 1.345083 12 C 4.072261 2.987618 5.803446 2.416283 1.449927 13 C 4.022090 2.862899 4.883056 1.405567 2.479441 14 C 2.842705 2.978250 5.882710 2.440696 3.840189 15 C 3.723410 3.830968 5.624222 2.928523 5.027618 16 C 1.734033 4.174013 7.184709 2.957537 4.272602 17 C 1.716917 6.253454 9.556130 5.014124 5.939991 18 C 2.539502 6.282675 8.831309 4.117092 5.356482 19 C 8.188612 11.525895 12.373245 8.026634 9.186755 20 C 3.984472 7.575611 9.554487 4.799634 6.069656 21 C 4.696575 8.646022 10.900381 6.117828 7.060226 22 C 6.071608 9.877934 11.714467 7.006404 7.971080 23 C 6.755282 10.156916 11.315939 6.806659 8.012610 24 C 6.293543 9.271061 10.028359 5.655550 7.157082 25 C 4.977578 7.949311 9.074467 4.518068 6.133324 26 C 5.240969 2.369173 3.620518 2.355907 2.961306 27 C 6.417431 3.620924 2.346378 2.650795 3.586498 28 C 7.575823 4.072120 1.344007 4.036457 4.583970 29 C 7.802178 3.615401 2.349706 4.947211 5.053254 30 C 6.869414 2.344325 3.607781 4.795259 4.628400 31 C 5.549522 1.353413 4.062899 3.679245 3.617662 32 H 8.066918 6.859454 6.597263 4.739751 3.123489 33 H 6.730721 3.327923 4.891026 4.257216 2.134191 34 H 4.164133 4.768043 5.749232 0.974567 3.211323 35 H 2.834640 2.249573 6.202402 3.358529 4.122315 36 H 2.452738 7.156634 10.634057 6.077812 6.865278 37 H 4.417634 8.637850 11.406663 6.613495 7.306692 38 H 6.770949 10.732674 12.756609 8.026907 8.819916 39 H 7.120632 9.728812 9.891886 5.845355 7.487088 40 H 4.918627 7.345922 8.076865 3.669610 5.634472 41 H 6.582325 4.511638 2.585811 2.263553 3.718115 42 H 8.834637 4.505934 2.589362 5.990214 6.015614 43 H 7.292482 2.556686 4.508712 5.761353 5.358226 44 H 4.094066 2.295707 6.139555 3.359636 2.079054 45 H 3.531420 3.836881 6.740411 2.705418 2.048341 46 H 4.207463 4.672266 5.544085 2.582971 5.136757 47 H 3.481193 4.401030 6.593443 3.918879 5.940890 48 H 4.619396 3.527787 4.881486 3.307974 5.218758 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482062 6.443333 0.000000 9 N 9.226601 11.342705 7.628483 0.000000 10 C 1.319579 1.359508 5.770111 10.036180 0.000000 11 C 2.201611 1.320761 5.661928 11.376827 2.088952 12 C 2.435769 3.602661 3.348446 10.005678 3.475211 13 C 3.281141 4.363907 2.969612 10.015956 4.256215 14 C 4.615675 5.856871 2.477356 10.048676 5.712442 15 C 5.708997 6.853448 3.164246 10.350445 6.722961 16 C 4.749004 6.427868 1.301753 8.885608 6.008123 17 C 6.099325 8.074748 2.308079 7.753206 7.416385 18 C 5.304604 7.403416 1.381216 6.859984 6.612604 19 C 8.300342 10.467780 6.487944 1.157947 9.191664 20 C 5.693788 7.918927 2.466475 5.385840 6.928474 21 C 6.611558 8.855790 3.731815 4.830907 7.810700 22 C 7.333177 9.587407 4.877088 3.508290 8.431436 23 C 7.243583 9.466366 5.082413 2.596087 8.249645 24 C 6.415826 8.595055 4.250707 3.508463 7.416984 25 C 5.584981 7.778814 2.869286 4.832009 6.711744 26 C 3.966893 4.255796 4.433909 11.371271 4.564703 27 C 4.309445 4.309957 5.216097 11.583685 4.638590 28 C 5.373041 4.838839 6.564554 12.912243 5.451629 29 C 6.065410 5.296599 7.223298 13.976326 6.130127 30 C 5.827480 5.248705 6.683728 13.808643 6.073700 31 C 4.845509 4.746000 5.348102 12.568460 5.338830 32 H 2.099663 2.152073 6.403158 9.774067 1.080750 33 H 3.229925 2.150881 6.134308 12.304572 3.150092 34 H 3.217490 4.979440 1.976961 8.180749 4.341017 35 H 5.108580 6.100743 3.321218 10.943529 6.142666 36 H 6.975704 8.973568 3.350934 7.706435 8.281766 37 H 6.982019 9.175327 4.069058 5.637124 8.205650 38 H 8.167513 10.404968 5.836396 3.487778 9.238075 39 H 6.667142 8.741526 4.893224 3.488137 7.547676 40 H 5.161538 7.248506 2.520732 5.647755 6.258823 41 H 4.109479 4.393242 4.984462 10.807251 4.448875 42 H 7.001839 6.003197 8.298368 14.986524 6.937806 43 H 6.624283 5.926039 7.431450 14.701298 6.846831 44 H 3.264474 3.970734 4.034935 10.905950 4.128853 45 H 2.522226 4.196795 2.734159 9.136969 3.756744 46 H 5.583964 6.872680 2.968159 9.612579 6.585684 47 H 6.624215 7.853824 3.464358 10.531162 7.700273 48 H 6.029489 6.830855 4.169264 11.308438 6.893015 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340067 1.550130 0.000000 14 C 4.754891 2.547284 1.559952 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435241 2.956883 2.518745 1.506673 2.483359 17 C 7.216391 4.762545 4.810461 3.914174 4.677892 18 C 6.681677 4.355882 4.268420 3.669689 4.344139 19 C 10.416589 8.933502 8.936505 8.922327 9.254558 20 C 7.409494 5.334392 5.286927 4.936468 5.475239 21 C 8.398704 6.367461 6.524064 6.143314 6.765024 22 C 9.285880 7.447343 7.593882 7.342765 7.879348 23 C 9.287181 7.636975 7.628058 7.536797 7.918092 24 C 8.404550 6.804722 6.607450 6.599830 6.859180 25 C 7.419855 5.607563 5.350483 5.236930 5.548556 26 C 3.205172 2.506616 1.523976 2.531177 3.006354 27 C 3.594042 3.568976 2.537009 3.623713 3.675216 28 C 4.222006 4.698983 3.806990 4.768805 4.683469 29 C 4.521127 5.054610 4.348157 5.121302 5.137051 30 C 4.213008 4.367993 3.843130 4.414478 4.679497 31 C 3.557302 3.090508 2.553811 3.112280 3.643264 32 H 3.132580 4.461150 5.181547 6.619174 7.568820 33 H 1.081515 2.856637 3.538436 4.810240 5.840279 34 H 4.351800 2.646190 1.931004 2.508574 3.070575 35 H 4.876039 2.762127 2.165293 1.092967 2.159860 36 H 8.138732 5.719036 5.868399 4.950105 5.679102 37 H 8.633944 6.514806 6.807206 6.304225 7.042339 38 H 10.124771 8.307064 8.554000 8.274186 8.860394 39 H 8.659625 7.269151 6.956547 7.080030 7.201820 40 H 6.866544 5.127076 4.638554 4.612627 4.771450 41 H 3.908479 3.821080 2.739792 3.875017 3.818873 42 H 5.344761 6.099644 5.431096 6.173067 6.106081 43 H 4.865560 5.044486 4.688204 5.085152 5.396682 44 H 2.735431 1.091195 2.189015 2.810154 4.234038 45 H 3.311899 1.091434 2.178566 2.765693 4.189238 46 H 6.002357 4.198436 2.770036 2.164948 1.092005 47 H 6.785665 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239750 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737070 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227894 0.000000 21 C 4.715940 3.024194 2.501918 3.721187 1.401069 22 C 5.973100 4.402235 3.774157 2.455041 2.421091 23 C 6.315412 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454940 2.421185 25 C 4.155739 3.758947 2.487256 3.722056 1.400473 26 C 3.861005 6.236265 5.758573 10.318903 6.777137 27 C 4.886597 7.252287 6.584916 10.595250 7.417064 28 C 6.136646 8.537555 7.934978 11.942423 8.798405 29 C 6.574809 8.974377 8.560387 12.966981 9.573350 30 C 5.854584 8.179600 7.946959 12.749737 9.092331 31 C 4.506720 6.814243 6.585726 11.490152 7.752050 32 H 6.804147 8.042630 7.147514 9.022829 7.256866 33 H 5.687869 7.593089 7.199478 11.312865 8.078836 34 H 2.488032 4.243602 3.227804 7.126636 3.828782 35 H 2.120851 4.259243 4.328788 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818147 2.734778 2.724680 4.588539 2.160855 38 H 6.861843 5.068295 4.649363 2.673665 3.405601 39 H 6.185303 5.879680 4.636446 2.673586 3.405832 40 H 3.776381 4.027544 2.685849 4.597476 2.150748 41 H 4.924712 7.180035 6.336577 9.862508 6.983314 42 H 7.639928 10.041117 9.638481 13.991995 10.646735 43 H 6.488476 8.720483 8.631210 13.624327 9.850671 44 H 3.342568 5.069299 4.941300 9.816914 6.063095 45 H 2.572017 3.923587 3.506241 8.053282 4.429940 46 H 2.756918 4.791070 4.173853 8.553419 5.068256 47 H 2.695010 4.494712 4.395693 9.426655 5.581014 48 H 3.437686 5.711738 5.399025 10.228918 6.520759 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386967 0.000000 26 C 8.038048 9.086336 9.047948 7.954689 6.739801 27 C 8.738542 9.656455 9.421635 8.214831 7.122577 28 C 10.120458 11.042321 10.789783 9.564604 8.492861 29 C 10.854584 11.875530 11.751696 10.584788 9.432895 30 C 10.305538 11.423903 11.461383 10.390622 9.153041 31 C 8.942648 10.082190 10.175393 9.153627 7.886719 32 H 8.057341 8.513207 8.222611 7.434676 6.917380 33 H 9.090630 10.065551 10.130594 9.236217 8.169360 34 H 5.154218 6.040921 5.872242 4.756053 3.572888 35 H 6.798313 8.069828 8.394563 7.545692 6.169636 36 H 2.924803 4.245393 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326012 9.129252 8.760774 7.498904 6.507918 42 H 11.933865 12.945201 12.795224 11.608931 10.477282 43 H 11.013740 12.184165 12.307322 11.285663 10.016054 44 H 7.009830 8.170642 8.489918 7.732988 6.498069 45 H 5.365368 6.456638 6.741978 6.029475 4.847008 46 H 6.425037 7.410684 7.279934 6.124909 4.893544 47 H 6.780322 7.933991 8.075685 7.110596 5.798356 48 H 7.825468 8.926278 8.915601 7.805042 6.523251 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532177 5.462013 6.242876 7.012827 7.067971 33 H 3.045912 3.541838 3.909850 3.885634 3.429391 34 H 3.199681 3.616850 5.002722 5.884062 5.638904 35 H 2.743146 4.022338 4.969873 5.021933 4.066191 36 H 7.287326 8.326286 9.605121 10.008585 9.167340 37 H 8.326622 9.165933 10.529947 11.148013 10.475241 38 H 10.060330 10.675467 12.061584 12.863420 12.365185 39 H 8.191122 8.268999 9.570586 10.685174 10.631313 40 H 5.930211 6.197171 7.547901 8.539842 8.353058 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380722 2.166416 1.083590 44 H 2.746982 3.991175 4.918361 4.970053 4.035698 45 H 3.457269 4.471154 5.688346 6.113935 5.417755 46 H 3.347298 3.693913 4.799852 5.516133 5.289565 47 H 4.007516 4.730848 5.656451 5.989886 5.435202 48 H 2.667805 3.178181 3.938532 4.280685 3.910521 31 32 33 34 35 31 C 0.000000 32 H 6.374551 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969835 4.927907 0.000000 35 H 2.796883 7.125159 4.719166 3.514310 0.000000 36 H 7.806055 8.863891 8.517279 5.284338 5.202041 37 H 9.093743 8.522306 9.255475 5.683286 6.805680 38 H 11.009840 9.281928 10.905776 7.065001 8.938922 39 H 9.467030 7.469947 9.522377 5.036753 8.088367 40 H 7.143054 6.522858 7.582597 2.782085 5.628248 41 H 3.371854 5.124222 4.131585 3.185922 4.516431 42 H 3.388285 7.770978 4.647649 6.937098 6.028663 43 H 2.134574 7.861059 3.941259 6.556686 4.534351 44 H 2.800192 5.165187 2.693355 3.631603 2.579423 45 H 4.099314 4.605133 3.798212 2.526671 3.094745 46 H 4.288230 7.320825 6.178264 2.622852 3.062951 47 H 4.441875 8.546482 6.759160 3.892484 2.514692 48 H 3.111365 7.776535 5.647425 3.724598 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304477 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753938 4.298273 4.959764 2.479107 0.000000 41 H 8.256806 8.866065 10.171239 7.448359 5.534999 42 H 11.070798 12.231095 13.937442 11.670288 9.564895 43 H 9.656355 11.097764 13.092248 11.580589 9.260351 44 H 5.955240 7.009422 8.973284 8.261349 6.070339 45 H 4.829224 5.475354 7.278111 6.601128 4.538512 46 H 5.804300 6.860691 8.437859 6.353027 4.008993 47 H 5.388529 6.968589 8.867210 7.527363 5.132987 48 H 6.710721 8.105309 9.917960 8.070490 5.680443 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528763 0.000000 44 H 4.485546 5.967387 4.507335 0.000000 45 H 4.552384 7.169369 6.067000 1.778024 0.000000 46 H 3.522405 6.479084 6.126361 4.755360 4.377990 47 H 4.895809 6.910307 6.019837 4.914843 4.848758 48 H 3.518350 5.183177 4.621484 4.442038 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865062779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000023 -0.000019 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2350 1317. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000084 -0.000002863 -0.000001143 2 9 -0.000001033 -0.000001265 -0.000000251 3 9 0.000000904 0.000002823 0.000000910 4 8 0.000000582 0.000000964 0.000000309 5 7 -0.000002536 0.000000611 0.000000943 6 7 -0.000001870 0.000001664 0.000001325 7 7 -0.000002884 0.000001907 0.000001615 8 7 0.000000724 -0.000001039 -0.000000608 9 7 0.000001234 0.000001296 0.000000083 10 6 -0.000002487 0.000002203 0.000001439 11 6 -0.000002514 0.000001199 0.000001279 12 6 -0.000000851 -0.000000206 -0.000000033 13 6 -0.000000325 -0.000000327 0.000000221 14 6 0.000000862 -0.000000806 -0.000000557 15 6 0.000001632 -0.000000972 -0.000000881 16 6 0.000000176 -0.000001450 -0.000000530 17 6 0.000000099 -0.000002575 -0.000001076 18 6 0.000000447 -0.000001384 -0.000000886 19 6 0.000001000 0.000000905 -0.000000105 20 6 0.000000481 -0.000000872 -0.000000416 21 6 0.000000257 -0.000001370 -0.000000545 22 6 0.000000440 -0.000000859 -0.000000581 23 6 0.000001104 0.000000147 0.000000001 24 6 0.000001174 0.000000855 -0.000000119 25 6 0.000001548 -0.000000048 -0.000000271 26 6 0.000000080 0.000000386 -0.000000141 27 6 0.000000425 0.000001361 0.000000629 28 6 0.000000569 0.000001822 0.000000440 29 6 0.000000120 0.000001148 0.000000414 30 6 -0.000000492 0.000000042 0.000000321 31 6 -0.000000453 -0.000000253 -0.000000167 32 1 -0.000002744 0.000002871 0.000001967 33 1 -0.000002527 0.000000936 0.000001048 34 1 0.000000387 0.000000481 0.000000040 35 1 0.000000094 -0.000001753 -0.000000753 36 1 0.000000045 -0.000003255 -0.000001313 37 1 -0.000000281 -0.000002162 -0.000000790 38 1 0.000000036 -0.000001201 -0.000000489 39 1 0.000001854 0.000001551 0.000000126 40 1 0.000001538 0.000000568 -0.000000202 41 1 0.000000794 0.000002008 0.000000597 42 1 0.000000124 0.000001434 0.000000549 43 1 -0.000000863 -0.000000482 0.000000048 44 1 -0.000001965 -0.000000921 0.000000143 45 1 -0.000001535 -0.000000634 0.000000208 46 1 0.000002292 -0.000000178 -0.000000679 47 1 0.000002315 -0.000001621 -0.000001276 48 1 0.000001940 -0.000000687 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000001232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000076 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= -1.82D-12 DEPred=-4.11D-11 R= 4.43D-02 Trust test= 4.43D-02 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-8.31053324D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023878D-03 Quartic linear search produced a step of -0.53839. Iteration 1 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 -0.00000 0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 -0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 -0.00000 0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61897 R36 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 -0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 0.00000 1.86841 A3 1.91400 -0.00000 -0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 0.00000 2.11177 A5 2.25535 0.00000 -0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 -0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 -0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 0.00000 1.85986 A18 1.93283 -0.00000 -0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 -0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 -0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 -0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 -0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 -0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 -0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 -0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90977 -0.00000 0.00000 -0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 -0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 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D83 0.00787 0.00000 0.00000 -0.00000 -0.00000 0.00787 D84 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13934 -0.00000 -0.00000 0.00000 0.00000 3.13934 D87 -3.11661 0.00000 0.00000 -0.00000 0.00000 -3.11661 D88 0.01579 0.00000 0.00000 -0.00000 0.00000 0.01579 D89 3.13864 -0.00000 -0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 D91 0.00620 0.00000 0.00000 -0.00000 0.00000 0.00620 D92 -3.13156 0.00000 0.00000 -0.00000 0.00000 -3.13156 D93 3.14118 0.00000 -0.00000 -0.00000 -0.00000 3.14118 D94 0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00314 D95 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D96 3.14089 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D97 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13383 -0.00000 -0.00000 -0.00000 -0.00000 -3.13383 D99 3.13783 -0.00000 0.00000 0.00000 0.00000 3.13783 D100 0.00420 -0.00000 -0.00000 -0.00000 -0.00000 0.00420 D101 -3.11103 -0.00000 -0.00000 -0.00000 -0.00000 -3.11103 D102 0.02612 0.00000 -0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 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 0.000026 0.000004 NO Predicted change in Energy=-1.932877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962954 7.948343 6.665656 2 9 0 -2.010529 10.803484 2.889462 3 9 0 2.351590 9.527651 -0.056468 4 8 0 1.107011 8.410741 4.443510 5 7 0 1.133749 11.171705 5.057064 6 7 0 2.183340 10.902720 5.859223 7 7 0 2.699735 12.558034 4.411443 8 7 0 -0.483230 7.355955 6.490840 9 7 0 3.712827 4.223729 12.038452 10 6 0 3.095136 11.758174 5.437184 11 6 0 1.460157 12.154694 4.198904 12 6 0 -0.086821 10.393304 5.138226 13 6 0 -0.044893 9.172979 4.183263 14 6 0 -1.330323 8.308386 4.366555 15 6 0 -1.303918 7.079800 3.447398 16 6 0 -1.463448 7.861278 5.799187 17 6 0 -2.194608 7.256442 8.036321 18 6 0 -0.876037 7.013188 7.769890 19 6 0 2.938069 4.697173 11.319814 20 6 0 0.107405 6.424090 8.696804 21 6 0 -0.143044 6.371286 10.074294 22 6 0 0.779560 5.802816 10.938211 23 6 0 1.975695 5.284866 10.427234 24 6 0 2.242323 5.339634 9.054884 25 6 0 1.310066 5.907197 8.199054 26 6 0 0.061695 9.664239 2.744581 27 6 0 1.175942 9.352369 1.966554 28 6 0 1.266824 9.841260 0.672426 29 6 0 0.287971 10.639849 0.103561 30 6 0 -0.828560 10.956992 0.870739 31 6 0 -0.919291 10.467346 2.162869 32 1 0 4.075999 11.811350 5.887852 33 1 0 0.771387 12.538910 3.458872 34 1 0 0.972247 7.973969 5.304236 35 1 0 -2.195424 8.928844 4.119150 36 1 0 -2.751087 7.052175 8.938962 37 1 0 -1.057132 6.791675 10.479507 38 1 0 0.584307 5.765079 12.003824 39 1 0 3.171237 4.936895 8.667226 40 1 0 1.505673 5.947065 7.133790 41 1 0 1.965950 8.735304 2.374558 42 1 0 0.401514 11.001120 -0.911384 43 1 0 -1.627583 11.577888 0.483159 44 1 0 -0.935377 11.038203 4.904210 45 1 0 -0.170924 10.053457 6.171986 46 1 0 -0.416184 6.479057 3.655990 47 1 0 -2.191957 6.465893 3.611664 48 1 0 -1.283444 7.386406 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828932 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660082 4.226031 4.800652 0.000000 5 N 5.455328 3.836739 5.507655 2.828443 0.000000 6 N 5.988574 5.139831 6.075732 3.061485 1.348130 7 N 7.641778 5.251805 5.409866 4.442728 2.188846 8 N 2.555487 5.214213 7.457862 2.798750 4.385235 9 N 9.343754 12.639382 13.276733 9.055633 10.181640 10 C 7.261157 5.785337 5.975643 4.018126 2.082180 11 C 6.583477 3.947919 5.079783 3.768518 1.345083 12 C 4.072225 2.987614 5.803451 2.416282 1.449927 13 C 4.022076 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882705 2.440696 3.840189 15 C 3.723433 3.830981 5.624215 2.928519 5.027617 16 C 1.734033 4.174011 7.184706 2.957538 4.272599 17 C 1.716917 6.253442 9.556126 5.014119 5.939968 18 C 2.539502 6.282674 8.831307 4.117092 5.356485 19 C 8.188612 11.525905 12.373248 8.026639 9.186794 20 C 3.984472 7.575615 9.554487 4.799636 6.069674 21 C 4.696575 8.646021 10.900375 6.117822 7.060228 22 C 6.071608 9.877936 11.714463 7.006400 7.971092 23 C 6.755281 10.156925 11.315941 6.806663 8.012645 24 C 6.293543 9.271075 10.028368 5.655564 7.157133 25 C 4.977578 7.949323 9.074475 4.518083 6.133371 26 C 5.240957 2.369173 3.620518 2.355908 2.961306 27 C 6.417423 3.620924 2.346378 2.650797 3.586505 28 C 7.575815 4.072120 1.344007 4.036459 4.583977 29 C 7.802167 3.615401 2.349706 4.947212 5.053257 30 C 6.869401 2.344325 3.607781 4.795260 4.628399 31 C 5.549507 1.353413 4.062899 3.679245 3.617659 32 H 8.066886 6.859442 6.597257 4.739742 3.123489 33 H 6.730681 3.327910 4.891047 4.257221 2.134192 34 H 4.164124 4.768043 5.749232 0.974567 3.211338 35 H 2.834639 2.249576 6.202394 3.358529 4.122317 36 H 2.452738 7.156619 10.634052 6.077805 6.865247 37 H 4.417634 8.637844 11.406652 6.613482 7.306676 38 H 6.770948 10.732674 12.756601 8.026899 8.819919 39 H 7.120633 9.728829 9.891901 5.845376 7.487155 40 H 4.918627 7.345938 8.076880 3.669638 5.634535 41 H 6.582319 4.511638 2.585811 2.263554 3.718125 42 H 8.834627 4.505934 2.589362 5.990216 6.015617 43 H 7.292467 2.556686 4.508712 5.761354 5.358222 44 H 4.094020 2.295703 6.139564 3.359636 2.079054 45 H 3.531380 3.836880 6.740415 2.705414 2.048341 46 H 4.207485 4.672277 5.544082 2.582966 5.136755 47 H 3.481230 4.401043 6.593434 3.918876 5.940890 48 H 4.619417 3.527805 4.881475 3.307969 5.218759 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482084 6.443352 0.000000 9 N 9.226653 11.342762 7.628482 0.000000 10 C 1.319579 1.359508 5.770132 10.036241 0.000000 11 C 2.201611 1.320761 5.661945 11.376873 2.088952 12 C 2.435770 3.602661 3.348461 10.005703 3.475211 13 C 3.281138 4.363902 2.969618 10.015964 4.256210 14 C 4.615675 5.856867 2.477353 10.048671 5.712439 15 C 5.708992 6.853442 3.164227 10.350415 6.722954 16 C 4.749004 6.427864 1.301753 8.885607 6.008121 17 C 6.099306 8.074727 2.308079 7.753206 7.416366 18 C 5.304612 7.403420 1.381215 6.859984 6.612611 19 C 8.300391 10.467833 6.487943 1.157946 9.191721 20 C 5.693813 7.918949 2.466475 5.385840 6.928499 21 C 6.611564 8.855796 3.731815 4.830907 7.810708 22 C 7.333195 9.587426 4.877088 3.508291 8.431457 23 C 7.243627 9.466411 5.082412 2.596087 8.249694 24 C 6.415891 8.595118 4.250707 3.508462 7.417054 25 C 5.585040 7.778869 2.869286 4.832008 6.711805 26 C 3.966890 4.255789 4.433912 11.371278 4.564695 27 C 4.309445 4.309956 5.216099 11.583689 4.638585 28 C 5.373041 4.838837 6.564555 12.912248 5.451624 29 C 6.065408 5.296592 7.223299 13.976332 6.130119 30 C 5.827475 5.248694 6.683731 13.808651 6.073689 31 C 4.845503 4.745989 5.348106 12.568469 5.338819 32 H 2.099663 2.152073 6.403179 9.774138 1.080750 33 H 3.229925 2.150881 6.134323 12.304613 3.150092 34 H 3.217505 4.979452 1.976963 8.180754 4.341029 35 H 5.108583 6.100741 3.321220 10.943531 6.142665 36 H 6.975677 8.973538 3.350934 7.706435 8.281739 37 H 6.982004 9.175311 4.069058 5.637125 8.205635 38 H 8.167520 10.404976 5.836396 3.487778 9.238085 39 H 6.667226 8.741611 4.893224 3.488135 7.547769 40 H 5.161616 7.248577 2.520732 5.647754 6.258902 41 H 4.109482 4.393246 4.984462 10.807254 4.448874 42 H 7.001837 6.003191 8.298369 14.986530 6.937799 43 H 6.624277 5.926026 7.431453 14.701307 6.846819 44 H 3.264476 3.970736 4.034945 10.905974 4.128855 45 H 2.522227 4.196797 2.734176 9.136995 3.756746 46 H 5.583956 6.872672 2.968135 9.612539 6.585673 47 H 6.624212 7.853819 3.464335 10.531122 7.700266 48 H 6.029484 6.830849 4.169248 11.308407 6.893007 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754889 2.547284 1.559952 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956877 2.518744 1.506673 2.483359 17 C 7.216367 4.762523 4.810452 3.914174 4.677900 18 C 6.681679 4.355881 4.268419 3.669687 4.344129 19 C 10.416632 8.933527 8.936513 8.922323 9.254529 20 C 7.409512 5.334403 5.286931 4.936465 5.475221 21 C 8.398707 6.367461 6.524061 6.143311 6.765011 22 C 9.285894 7.447350 7.593883 7.342762 7.879330 23 C 9.287218 7.636996 7.628065 7.536794 7.918065 24 C 8.404604 6.804755 6.607464 6.599827 6.859147 25 C 7.419902 5.607594 5.350498 5.236928 5.548526 26 C 3.205171 2.506618 1.523976 2.531176 3.006356 27 C 3.594049 3.568980 2.537009 3.623709 3.675211 28 C 4.222014 4.698987 3.806990 4.768801 4.683465 29 C 4.521129 5.054612 4.348157 5.121300 5.137052 30 C 4.213003 4.367993 3.843130 4.414477 4.679504 31 C 3.557295 3.090508 2.553811 3.112280 3.643271 32 H 3.132580 4.461150 5.181541 6.619170 7.568810 33 H 1.081515 2.856638 3.538438 4.810240 5.840283 34 H 4.351813 2.646198 1.931005 2.508567 3.070556 35 H 4.876037 2.762130 2.165294 1.092967 2.159860 36 H 8.138700 5.719008 5.868388 4.950106 5.679114 37 H 8.633927 6.514792 6.807197 6.304222 7.042334 38 H 10.124776 8.307064 8.553997 8.274183 8.860379 39 H 8.659696 7.269194 6.956568 7.080026 7.201782 40 H 6.866607 5.127119 4.638577 4.612624 4.771413 41 H 3.908490 3.821085 2.739792 3.875013 3.818863 42 H 5.344764 6.099648 5.431096 6.173064 6.106082 43 H 4.865552 5.044485 4.688204 5.085152 5.396690 44 H 2.735432 1.091195 2.189015 2.810153 4.234039 45 H 3.311899 1.091434 2.178565 2.765693 4.189235 46 H 6.002355 4.198432 2.770035 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789753 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722056 1.400473 26 C 3.861003 6.236257 5.758572 10.318910 6.777139 27 C 4.886595 7.252282 6.584915 10.595254 7.417065 28 C 6.136643 8.537549 7.934976 11.942428 8.798406 29 C 6.574806 8.974370 8.560385 12.966987 9.573351 30 C 5.854581 8.179592 7.946957 12.749745 9.092333 31 C 4.506718 6.814234 6.585725 11.490160 7.752053 32 H 6.804145 8.042612 7.147523 9.022894 7.256895 33 H 5.687864 7.593065 7.199479 11.312903 8.078851 34 H 2.488028 4.243595 3.227802 7.126642 3.828784 35 H 2.120851 4.259244 4.328790 9.803538 5.703659 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734779 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673666 3.405601 39 H 6.185303 5.879680 4.636446 2.673585 3.405832 40 H 3.776381 4.027544 2.685849 4.597476 2.150748 41 H 4.924710 7.180030 6.336575 9.862511 6.983315 42 H 7.639925 10.041110 9.638479 13.992001 10.646736 43 H 6.488473 8.720474 8.631208 13.624335 9.850674 44 H 3.342558 5.069270 4.941295 9.816936 6.063102 45 H 2.572012 3.923561 3.506240 8.053307 4.429952 46 H 2.756917 4.791078 4.173840 8.553381 5.068232 47 H 2.695011 4.494726 4.395682 9.426617 5.580991 48 H 3.437686 5.711745 5.399017 10.228888 6.520743 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038044 9.086336 9.047954 7.954702 6.739813 27 C 8.738537 9.656452 9.421639 8.214842 7.122587 28 C 10.120453 11.042319 10.789787 9.564614 8.492871 29 C 10.854581 11.875529 11.751701 10.584798 9.432904 30 C 10.305535 11.423903 11.461390 10.390633 9.153051 31 C 8.942646 10.082191 10.175400 9.153639 7.886731 32 H 8.057352 8.513232 8.222668 7.434754 6.917446 33 H 9.090632 10.065563 10.130626 9.236264 8.169402 34 H 5.154214 6.040919 5.872247 4.756067 3.572903 35 H 6.798316 8.069831 8.394565 7.545694 6.169637 36 H 2.924804 4.245393 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129247 8.760776 7.498914 6.507928 42 H 11.933861 12.945200 12.795229 11.608941 10.477290 43 H 11.013738 12.184166 12.307329 11.285674 10.016064 44 H 7.009827 8.170646 8.489936 7.733018 6.498095 45 H 5.365367 6.456645 6.742000 6.029510 4.847041 46 H 6.425017 7.410658 7.279899 6.124867 4.893505 47 H 6.780308 7.933970 8.075651 7.110551 5.798314 48 H 7.825456 8.926260 8.915575 7.805010 6.523223 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462004 6.242867 7.012816 7.067959 33 H 3.045917 3.541853 3.909866 3.885644 3.429391 34 H 3.199680 3.616850 5.002721 5.884061 5.638903 35 H 2.743143 4.022332 4.969866 5.021926 4.066187 36 H 7.287317 8.326279 9.605115 10.008576 9.167330 37 H 8.326613 9.165922 10.529937 11.148004 10.475234 38 H 10.060326 10.675461 12.061578 12.863416 12.365183 39 H 8.191140 8.269016 9.570602 10.685190 10.631329 40 H 5.930229 6.197189 7.547916 8.539856 8.353073 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991181 4.918369 4.970060 4.035702 45 H 3.457269 4.471156 5.688349 6.113937 5.417756 46 H 3.347301 3.693911 4.799852 5.516138 5.289573 47 H 4.007517 4.730843 5.656446 5.989886 5.435208 48 H 2.667807 3.178174 3.938526 4.280687 3.910531 31 32 33 34 35 31 C 0.000000 32 H 6.374540 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969846 4.927921 0.000000 35 H 2.796881 7.125159 4.719164 3.514307 0.000000 36 H 7.806044 8.863866 8.517246 5.284331 5.202042 37 H 9.093735 8.522292 9.255458 5.683275 6.805684 38 H 11.009838 9.281941 10.905778 7.064996 8.938926 39 H 9.467047 7.470050 9.522441 5.036773 8.088369 40 H 7.143070 6.522942 7.582653 2.782113 5.628248 41 H 3.371854 5.124217 4.131602 3.185921 4.516424 42 H 3.388285 7.770967 4.647660 6.937098 6.028656 43 H 2.134574 7.861046 3.941254 6.556686 4.534347 44 H 2.800194 5.165190 2.693356 3.631608 2.579425 45 H 4.099314 4.605136 3.798212 2.526678 3.094752 46 H 4.288238 7.320810 6.178269 2.622827 3.062951 47 H 4.441882 8.546473 6.759163 3.892464 2.514693 48 H 3.111376 7.776523 5.647432 3.724580 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304478 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753937 4.298273 4.959764 2.479107 0.000000 41 H 8.256801 8.866054 10.171231 7.448376 5.535018 42 H 11.070790 12.231086 13.937437 11.670303 9.564909 43 H 9.656342 11.097757 13.092247 11.580605 9.260365 44 H 5.955204 7.009405 8.973283 8.261388 6.070374 45 H 4.829192 5.475337 7.278111 6.601172 4.538557 46 H 5.804312 6.860679 8.437837 6.352979 4.008946 47 H 5.388549 6.968588 8.867194 7.527310 5.132935 48 H 6.710732 8.105305 9.917945 8.070452 5.680408 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967394 4.507338 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522397 6.479089 6.126371 4.755358 4.377982 47 H 4.895798 6.910307 6.019846 4.914844 4.848756 48 H 3.518336 5.183178 4.621497 4.442044 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722453 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865041580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2989 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000045 -0.000003003 -0.000001205 2 9 -0.000001012 -0.000001283 -0.000000262 3 9 0.000000953 0.000002824 0.000000899 4 8 0.000000488 0.000000817 0.000000214 5 7 -0.000002074 0.000000682 0.000001112 6 7 -0.000002187 0.000001448 0.000000844 7 7 -0.000002690 0.000002203 0.000001773 8 7 0.000000606 -0.000000697 -0.000000463 9 7 0.000001300 0.000001293 0.000000175 10 6 -0.000002520 0.000002236 0.000001594 11 6 -0.000002672 0.000000840 0.000001180 12 6 -0.000001076 -0.000000090 0.000000248 13 6 -0.000000248 -0.000000075 0.000000070 14 6 0.000000636 -0.000000939 -0.000000599 15 6 0.000001664 -0.000000901 -0.000000837 16 6 0.000000522 -0.000001699 -0.000000624 17 6 0.000000104 -0.000002634 -0.000001054 18 6 0.000000500 -0.000001426 -0.000000926 19 6 0.000001013 0.000000877 -0.000000116 20 6 0.000000583 -0.000000884 -0.000000499 21 6 0.000000188 -0.000001430 -0.000000578 22 6 0.000000405 -0.000000860 -0.000000505 23 6 0.000001114 0.000000147 -0.000000081 24 6 0.000001313 0.000000803 -0.000000016 25 6 0.000001295 0.000000165 -0.000000285 26 6 0.000000008 0.000000372 0.000000092 27 6 0.000000504 0.000001387 0.000000484 28 6 0.000000509 0.000001813 0.000000510 29 6 0.000000079 0.000001141 0.000000447 30 6 -0.000000411 0.000000062 0.000000177 31 6 -0.000000513 -0.000000259 -0.000000074 32 1 -0.000002745 0.000002909 0.000001945 33 1 -0.000002580 0.000000880 0.000000947 34 1 0.000000504 0.000000546 0.000000111 35 1 0.000000135 -0.000001698 -0.000000714 36 1 0.000000037 -0.000003250 -0.000001324 37 1 -0.000000278 -0.000002238 -0.000000830 38 1 0.000000038 -0.000001250 -0.000000513 39 1 0.000001844 0.000001610 0.000000137 40 1 0.000001528 0.000000597 -0.000000181 41 1 0.000000833 0.000001968 0.000000598 42 1 0.000000109 0.000001442 0.000000580 43 1 -0.000000823 -0.000000474 0.000000046 44 1 -0.000001885 -0.000000910 0.000000118 45 1 -0.000001511 -0.000000602 0.000000165 46 1 0.000002266 -0.000000206 -0.000000683 47 1 0.000002271 -0.000001618 -0.000001279 48 1 0.000001920 -0.000000641 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003250 RMS 0.000001232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000428 RMS 0.000000078 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= -3.18D-11 DEPred=-1.93D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.36746097D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61897 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 -0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90417 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91243 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00001 -0.00001 2.13724 A41 2.15781 -0.00000 0.00000 0.00001 0.00001 2.15782 A42 1.92598 -0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 -0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 -0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 -0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 -0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 -0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 -0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 -0.00001 -0.00001 3.12092 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23920 0.00000 0.00000 -0.00003 -0.00003 1.23917 D6 -0.88044 -0.00000 0.00000 -0.00003 -0.00003 -0.88047 D7 -2.97872 0.00000 0.00000 -0.00003 -0.00003 -2.97875 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 -0.00000 0.00000 0.00001 0.00001 3.08487 D10 -0.00736 -0.00000 0.00000 -0.00000 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-0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-5.564921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962992 7.948238 6.665620 2 9 0 -2.010524 10.803510 2.889482 3 9 0 2.351565 9.527650 -0.056481 4 8 0 1.106990 8.410706 4.443487 5 7 0 1.133786 11.171656 5.057077 6 7 0 2.183366 10.902643 5.859240 7 7 0 2.699804 12.557959 4.411478 8 7 0 -0.483237 7.355972 6.490839 9 7 0 3.712870 4.223863 12.038480 10 6 0 3.095181 11.758082 5.437215 11 6 0 1.460219 12.154645 4.198926 12 6 0 -0.086804 10.393284 5.138230 13 6 0 -0.044902 9.172967 4.183256 14 6 0 -1.330346 8.308394 4.366551 15 6 0 -1.303975 7.079823 3.447372 16 6 0 -1.463465 7.861262 5.799176 17 6 0 -2.194638 7.256350 8.036286 18 6 0 -0.876051 7.013163 7.769876 19 6 0 2.938102 4.697279 11.319835 20 6 0 0.107403 6.424098 8.696798 21 6 0 -0.143068 6.371264 10.074283 22 6 0 0.779549 5.802826 10.938208 23 6 0 1.975716 5.284939 10.427245 24 6 0 2.242365 5.339737 9.054901 25 6 0 1.310097 5.907269 8.199062 26 6 0 0.061684 9.664239 2.744579 27 6 0 1.175924 9.352362 1.966544 28 6 0 1.266806 9.841266 0.672421 29 6 0 0.287961 10.639874 0.103568 30 6 0 -0.828562 10.957023 0.870755 31 6 0 -0.919293 10.467366 2.162880 32 1 0 4.076042 11.811235 5.887889 33 1 0 0.771462 12.538880 3.458892 34 1 0 0.972235 7.973952 5.304224 35 1 0 -2.195438 8.928871 4.119167 36 1 0 -2.751124 7.052041 8.938914 37 1 0 -1.057182 6.791605 10.479485 38 1 0 0.584279 5.765065 12.003818 39 1 0 3.171305 4.937046 8.667253 40 1 0 1.505721 5.947160 7.133803 41 1 0 1.965925 8.735283 2.374538 42 1 0 0.401504 11.001154 -0.911374 43 1 0 -1.627578 11.577934 0.483185 44 1 0 -0.935343 11.038207 4.904216 45 1 0 -0.170918 10.053433 6.171988 46 1 0 -0.416249 6.479060 3.655942 47 1 0 -2.192024 6.465929 3.611639 48 1 0 -1.283510 7.386447 2.399198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828974 0.000000 3 F 8.713536 5.416118 0.000000 4 O 4.660098 4.226031 4.800650 0.000000 5 N 5.455403 3.836754 5.507651 2.828437 0.000000 6 N 5.988636 5.139844 6.075743 3.061485 1.348129 7 N 7.641855 5.251834 5.409871 4.442723 2.188846 8 N 2.555487 5.214201 7.457861 2.798738 4.385189 9 N 9.343754 12.639350 13.276724 9.055617 10.181528 10 C 7.261223 5.785359 5.975658 4.018124 2.082180 11 C 6.583558 3.947945 5.079773 3.768509 1.345083 12 C 4.072300 2.987617 5.803446 2.416284 1.449927 13 C 4.022106 2.862899 4.883056 1.405567 2.479441 14 C 2.842704 2.978251 5.882709 2.440695 3.840188 15 C 3.723386 3.830966 5.624217 2.928524 5.027617 16 C 1.734034 4.174017 7.184708 2.957537 4.272603 17 C 1.716917 6.253466 9.556132 5.014130 5.940010 18 C 2.539502 6.282675 8.831308 4.117091 5.356472 19 C 8.188612 11.525875 12.373240 8.026623 9.186689 20 C 3.984472 7.575604 9.554485 4.799629 6.069624 21 C 4.696574 8.646014 10.900383 6.117829 7.060204 22 C 6.071608 9.877922 11.714467 7.006402 7.971044 23 C 6.755282 10.156900 11.315935 6.806649 8.012553 24 C 6.293543 9.271044 10.028350 5.655534 7.157012 25 C 4.977579 7.949298 9.074459 4.518052 6.133265 26 C 5.240981 2.369173 3.620518 2.355907 2.961310 27 C 6.417438 3.620924 2.346378 2.650795 3.586502 28 C 7.575829 4.072120 1.344007 4.036457 4.583977 29 C 7.802187 3.615401 2.349706 4.947210 5.053262 30 C 6.869428 2.344325 3.607781 4.795259 4.628409 31 C 5.549538 1.353413 4.062899 3.679245 3.617669 32 H 8.066946 6.859464 6.597281 4.739743 3.123489 33 H 6.730768 3.327939 4.891020 4.257208 2.134191 34 H 4.164141 4.768042 5.749234 0.974567 3.211307 35 H 2.834644 2.249575 6.202404 3.358528 4.122316 36 H 2.452738 7.156650 10.634059 6.077819 6.865305 37 H 4.417633 8.637847 11.406668 6.613502 7.306689 38 H 6.770948 10.732663 12.756612 8.026908 8.819886 39 H 7.120633 9.728792 9.891873 5.845332 7.487004 40 H 4.918628 7.345908 8.076852 3.669584 5.634403 41 H 6.582329 4.511638 2.585811 2.263552 3.718116 42 H 8.834646 4.505934 2.589362 5.990214 6.015622 43 H 7.292498 2.556687 4.508712 5.761353 5.358235 44 H 4.094120 2.295703 6.139548 3.359636 2.079054 45 H 3.531458 3.836875 6.740415 2.705423 2.048341 46 H 4.207439 4.672263 5.544076 2.582972 5.136755 47 H 3.481154 4.401029 6.593439 3.918880 5.940889 48 H 4.619375 3.527782 4.881483 3.307977 5.218759 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482026 6.443303 0.000000 9 N 9.226511 11.342602 7.628483 0.000000 10 C 1.319579 1.359508 5.770075 10.036070 0.000000 11 C 2.201611 1.320761 5.661903 11.376746 2.088952 12 C 2.435769 3.602661 3.348429 10.005635 3.475211 13 C 3.281140 4.363905 2.969603 10.015939 4.256214 14 C 4.615671 5.856870 2.477358 10.048678 5.712439 15 C 5.708994 6.853446 3.164263 10.350478 6.722958 16 C 4.748998 6.427867 1.301753 8.885608 6.008118 17 C 6.099336 8.074767 2.308079 7.753205 7.416398 18 C 5.304584 7.403400 1.381216 6.859984 6.612582 19 C 8.300257 10.467686 6.487943 1.157947 9.191563 20 C 5.693744 7.918886 2.466475 5.385840 6.928425 21 C 6.611526 8.855759 3.731814 4.830907 7.810663 22 C 7.333128 9.587357 4.877088 3.508290 8.431379 23 C 7.243507 9.466286 5.082413 2.596087 8.249557 24 C 6.415734 8.594960 4.250708 3.508462 7.416879 25 C 5.584902 7.778737 2.869288 4.832009 6.711657 26 C 3.966900 4.255802 4.433903 11.371256 4.564710 27 C 4.309454 4.309961 5.216093 11.583674 4.638598 28 C 5.373053 4.838849 6.564551 12.912233 5.451643 29 C 6.065423 5.296614 7.223294 13.976313 6.130144 30 C 5.827491 5.248722 6.683724 13.808626 6.073715 31 C 4.845517 4.746013 5.348097 12.568443 5.338841 32 H 2.099663 2.152073 6.403119 9.773939 1.080750 33 H 3.229925 2.150881 6.134289 12.304500 3.150092 34 H 3.217470 4.979418 1.976955 8.180737 4.340994 35 H 5.108576 6.100747 3.321216 10.943525 6.142665 36 H 6.975723 8.973596 3.350934 7.706434 8.281787 37 H 6.982009 9.175320 4.069057 5.637124 8.205638 38 H 8.167473 10.404925 5.836395 3.487777 9.238027 39 H 6.667031 8.741409 4.893226 3.488137 7.547547 40 H 5.161446 7.248417 2.520735 5.647754 6.258723 41 H 4.109486 4.393240 4.984458 10.807243 4.448879 42 H 7.001853 6.003214 8.298365 14.986512 6.937825 43 H 6.624295 5.926059 7.431446 14.701279 6.846848 44 H 3.264474 3.970734 4.034926 10.905911 4.128853 45 H 2.522225 4.196795 2.734137 9.136927 3.756744 46 H 5.583960 6.872673 2.968182 9.612622 6.585678 47 H 6.624211 7.853824 3.464379 10.531206 7.700269 48 H 6.029490 6.830856 4.169279 11.308471 6.893016 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550131 0.000000 14 C 4.754892 2.547284 1.559951 0.000000 15 C 5.827472 3.914018 2.551087 1.534592 0.000000 16 C 5.435244 2.956888 2.518747 1.506673 2.483358 17 C 7.216413 4.762568 4.810470 3.914174 4.677882 18 C 6.681667 4.355880 4.268419 3.669690 4.344146 19 C 10.416515 8.933463 8.936490 8.922329 9.254588 20 C 7.409462 5.334375 5.286921 4.936469 5.475257 21 C 8.398681 6.367451 6.524061 6.143314 6.765036 22 C 9.285841 7.447323 7.593876 7.342766 7.879367 23 C 9.287118 7.636941 7.628044 7.536799 7.918119 24 C 8.404475 6.804680 6.607432 6.599834 6.859213 25 C 7.419794 5.607527 5.350467 5.236934 5.548587 26 C 3.205176 2.506616 1.523976 2.531177 3.006352 27 C 3.594043 3.568977 2.537009 3.623712 3.675213 28 C 4.222011 4.698983 3.806990 4.768804 4.683465 29 C 4.521137 5.054609 4.348157 5.121302 5.137047 30 C 4.213021 4.367992 3.843130 4.414478 4.679493 31 C 3.557313 3.090507 2.553811 3.112280 3.643261 32 H 3.132580 4.461150 5.181546 6.619169 7.568816 33 H 1.081515 2.856637 3.538435 4.810244 5.840281 34 H 4.351782 2.646183 1.931003 2.508577 3.070587 35 H 4.876045 2.762125 2.165293 1.092967 2.159860 36 H 8.138763 5.719065 5.868410 4.950105 5.679089 37 H 8.633940 6.514809 6.807209 6.304224 7.042343 38 H 10.124738 8.307048 8.553996 8.274186 8.860410 39 H 8.659532 7.269100 6.956525 7.080034 7.201860 40 H 6.866473 5.127033 4.638533 4.612633 4.771487 41 H 3.908475 3.821081 2.739792 3.875016 3.818870 42 H 5.344772 6.099644 5.431096 6.173066 6.106076 43 H 4.865576 5.044485 4.688204 5.085152 5.396678 44 H 2.735431 1.091195 2.189015 2.810158 4.234039 45 H 3.311899 1.091434 2.178566 2.765689 4.189237 46 H 6.002353 4.198436 2.770035 2.164948 1.092005 47 H 6.785667 4.710260 3.502132 2.169575 1.092006 48 H 5.788159 4.239749 2.812235 2.173167 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430061 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737070 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227894 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315412 5.195671 4.263912 1.438140 2.789754 24 C 5.539946 4.939431 3.765124 2.454940 2.421185 25 C 4.155741 3.758947 2.487256 3.722056 1.400473 26 C 3.861006 6.236272 5.758573 10.318890 6.777132 27 C 4.886596 7.252291 6.584915 10.595240 7.417060 28 C 6.136646 8.537559 7.934978 11.942414 8.798402 29 C 6.574810 8.974383 8.560387 12.966970 9.573346 30 C 5.854586 8.179608 7.946959 12.749723 9.092326 31 C 4.506723 6.814252 6.585726 11.490136 7.752045 32 H 6.804138 8.042638 7.147488 9.022711 7.256811 33 H 5.687877 7.593116 7.199474 11.312801 8.078811 34 H 2.488033 4.243607 3.227803 7.126625 3.828777 35 H 2.120851 4.259244 4.328787 9.803532 5.703654 36 H 3.488676 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734779 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673665 3.405601 39 H 6.185304 5.879680 4.636447 2.673586 3.405832 40 H 3.776384 4.027544 2.685850 4.597476 2.150748 41 H 4.924711 7.180037 6.336576 9.862501 6.983312 42 H 7.639929 10.041122 9.638481 13.991984 10.646732 43 H 6.488479 8.720493 8.631210 13.624310 9.850666 44 H 3.342581 5.069333 4.941305 9.816879 6.063084 45 H 2.572019 3.923611 3.506237 8.053243 4.429921 46 H 2.756918 4.791061 4.173864 8.553460 5.068280 47 H 2.695008 4.494695 4.395701 9.426696 5.581036 48 H 3.437686 5.711729 5.399032 10.228948 6.520776 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417319 2.792009 2.407311 1.386967 0.000000 26 C 8.038045 9.086331 9.047936 7.954675 6.739788 27 C 8.738542 9.656453 9.421628 8.214819 7.122566 28 C 10.120458 11.042319 10.789776 9.564593 8.492852 29 C 10.854583 11.875526 11.751687 10.584776 9.432885 30 C 10.305534 11.423896 11.461371 10.390608 9.153031 31 C 8.942644 10.082182 10.175380 9.153612 7.886708 32 H 8.057299 8.513141 8.222509 7.434555 6.917282 33 H 9.090613 10.065519 10.130540 9.236153 8.169309 34 H 5.154219 6.040918 5.872232 4.756038 3.572872 35 H 6.798308 8.069823 8.394559 7.545691 6.169636 36 H 2.924804 4.245393 5.261254 5.280186 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326014 9.129252 8.760768 7.498893 6.507907 42 H 11.933863 12.945197 12.795216 11.608920 10.477273 43 H 11.013735 12.184156 12.307309 11.285649 10.016044 44 H 7.009825 8.170626 8.489889 7.732953 6.498041 45 H 5.365357 6.456617 6.741943 6.029432 4.846969 46 H 6.425057 7.410711 7.279971 6.124953 4.893583 47 H 6.780336 7.934014 8.075722 7.110641 5.798396 48 H 7.825480 8.926296 8.915628 7.805075 6.523280 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532185 5.462023 6.242892 7.012846 7.067989 33 H 3.045913 3.541834 3.909848 3.885639 3.429402 34 H 3.199681 3.616851 5.002723 5.884062 5.638904 35 H 2.743147 4.022339 4.969875 5.021935 4.066194 36 H 7.287335 8.326291 9.605126 10.008592 9.167351 37 H 8.326624 9.165937 10.529951 11.148015 10.475241 38 H 10.060326 10.675467 12.061584 12.863417 12.365178 39 H 8.191103 8.268982 9.570571 10.685158 10.631296 40 H 5.930194 6.197155 7.547887 8.539830 8.353046 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380722 2.166415 1.083590 44 H 2.746977 3.991169 4.918355 4.970046 4.035691 45 H 3.457269 4.471156 5.688348 6.113934 5.417753 46 H 3.347293 3.693907 4.799844 5.516126 5.289558 47 H 4.007515 4.730846 5.656448 5.989882 5.435200 48 H 2.667802 3.178180 3.938528 4.280680 3.910516 31 32 33 34 35 31 C 0.000000 32 H 6.374563 0.000000 33 H 2.971442 4.165303 0.000000 34 H 4.434302 4.969811 4.927893 0.000000 35 H 2.796885 7.125157 4.719176 3.514312 0.000000 36 H 7.806067 8.863909 8.517315 5.284344 5.202042 37 H 9.093742 8.522290 9.255476 5.683292 6.805673 38 H 11.009833 9.281872 10.905749 7.065001 8.938916 39 H 9.467011 7.469798 9.522297 5.036732 8.088368 40 H 7.143040 6.522747 7.582538 2.782059 5.628251 41 H 3.371854 5.124228 4.131576 3.185923 4.516431 42 H 3.388285 7.771000 4.647655 6.937099 6.028665 43 H 2.134574 7.861078 3.941274 6.556686 4.534354 44 H 2.800185 5.165188 2.693355 3.631600 2.579426 45 H 4.099311 4.605133 3.798212 2.526668 3.094737 46 H 4.288225 7.320817 6.178261 2.622866 3.062951 47 H 4.441873 8.546476 6.759164 3.892494 2.514693 48 H 3.111360 7.776536 5.647426 3.724610 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304479 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294614 4.960210 4.302439 0.000000 40 H 4.753937 4.298273 4.959764 2.479107 0.000000 41 H 8.256809 8.866072 10.171242 7.448342 5.534981 42 H 11.070805 12.231097 13.937439 11.670274 9.564884 43 H 9.656367 11.097762 13.092240 11.580572 9.260340 44 H 5.955281 7.009429 8.973273 8.261305 6.070305 45 H 4.829254 5.475356 7.278094 6.601077 4.538467 46 H 5.804287 6.860702 8.437883 6.353077 4.009040 47 H 5.388505 6.968590 8.867228 7.527418 5.133037 48 H 6.710708 8.105313 9.917975 8.070530 5.680478 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528763 0.000000 44 H 4.485542 5.967379 4.507328 0.000000 45 H 4.552389 7.169369 6.066996 1.778024 0.000000 46 H 3.522399 6.479076 6.126355 4.755362 4.377992 47 H 4.895806 6.910303 6.019835 4.914847 4.848756 48 H 3.518351 5.183171 4.621478 4.442036 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358657 0.0722460 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8871207966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000070 -0.000027 0.000023 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1638 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000145 -0.000002806 -0.000001149 2 9 -0.000001057 -0.000001286 -0.000000273 3 9 0.000000925 0.000002827 0.000000906 4 8 0.000000576 0.000000966 0.000000339 5 7 -0.000002571 0.000000873 0.000000868 6 7 -0.000001758 0.000001474 0.000001469 7 7 -0.000003097 0.000001980 0.000001633 8 7 0.000000625 -0.000001081 -0.000000662 9 7 0.000001266 0.000001234 0.000000122 10 6 -0.000002434 0.000002210 0.000001448 11 6 -0.000002458 0.000001135 0.000001027 12 6 -0.000000981 -0.000000284 0.000000036 13 6 -0.000000287 -0.000000301 0.000000272 14 6 0.000000866 -0.000000861 -0.000000561 15 6 0.000001605 -0.000000990 -0.000000899 16 6 0.000000134 -0.000001392 -0.000000587 17 6 0.000000145 -0.000002539 -0.000001030 18 6 0.000000441 -0.000001426 -0.000000799 19 6 0.000001060 0.000000915 -0.000000061 20 6 0.000000486 -0.000000852 -0.000000476 21 6 0.000000253 -0.000001360 -0.000000510 22 6 0.000000283 -0.000000791 -0.000000521 23 6 0.000001095 0.000000129 0.000000005 24 6 0.000001180 0.000000863 -0.000000278 25 6 0.000001558 -0.000000034 -0.000000288 26 6 0.000000134 0.000000383 -0.000000110 27 6 0.000000423 0.000001361 0.000000635 28 6 0.000000565 0.000001824 0.000000434 29 6 0.000000110 0.000001155 0.000000397 30 6 -0.000000501 0.000000050 0.000000302 31 6 -0.000000447 -0.000000246 -0.000000201 32 1 -0.000002754 0.000002869 0.000001987 33 1 -0.000002452 0.000000909 0.000001126 34 1 0.000000422 0.000000504 0.000000015 35 1 0.000000093 -0.000001781 -0.000000733 36 1 0.000000037 -0.000003268 -0.000001317 37 1 -0.000000255 -0.000002175 -0.000000788 38 1 0.000000040 -0.000001207 -0.000000493 39 1 0.000001870 0.000001530 0.000000121 40 1 0.000001546 0.000000555 -0.000000179 41 1 0.000000782 0.000002021 0.000000603 42 1 0.000000124 0.000001433 0.000000552 43 1 -0.000000877 -0.000000483 0.000000047 44 1 -0.000001905 -0.000000957 0.000000214 45 1 -0.000001512 -0.000000587 0.000000160 46 1 0.000002282 -0.000000174 -0.000000694 47 1 0.000002336 -0.000001615 -0.000001287 48 1 0.000001945 -0.000000707 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003268 RMS 0.000001232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000086 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 4.09D-11 DEPred=-5.56D-11 R=-7.35D-01 Trust test=-7.35D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.21093878D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51342 0.48658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 -0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 -0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 -0.00000 0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R26 2.06359 0.00000 -0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 -0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 -0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 -0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 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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 0.000028 0.000004 NO Predicted change in Energy=-3.724919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962975 7.948288 6.665638 2 9 0 -2.010526 10.803498 2.889472 3 9 0 2.351576 9.527647 -0.056475 4 8 0 1.107000 8.410724 4.443499 5 7 0 1.133767 11.171681 5.057073 6 7 0 2.183352 10.902681 5.859234 7 7 0 2.699773 12.557991 4.411461 8 7 0 -0.483234 7.355965 6.490840 9 7 0 3.712851 4.223800 12.038465 10 6 0 3.095160 11.758124 5.437201 11 6 0 1.460191 12.154668 4.198916 12 6 0 -0.086813 10.393295 5.138229 13 6 0 -0.044898 9.172974 4.183260 14 6 0 -1.330335 8.308391 4.366553 15 6 0 -1.303948 7.079812 3.447385 16 6 0 -1.463457 7.861271 5.799182 17 6 0 -2.194624 7.256393 8.036303 18 6 0 -0.876045 7.013175 7.769882 19 6 0 2.938087 4.697229 11.319824 20 6 0 0.107404 6.424094 8.696800 21 6 0 -0.143057 6.371273 10.074288 22 6 0 0.779553 5.802819 10.938209 23 6 0 1.975706 5.284905 10.427239 24 6 0 2.242346 5.339691 9.054892 25 6 0 1.310083 5.907236 8.199058 26 6 0 0.061689 9.664239 2.744580 27 6 0 1.175932 9.352365 1.966549 28 6 0 1.266814 9.841261 0.672423 29 6 0 0.287966 10.639861 0.103564 30 6 0 -0.828561 10.957008 0.870747 31 6 0 -0.919292 10.467357 2.162874 32 1 0 4.076022 11.811286 5.887872 33 1 0 0.771428 12.538894 3.458882 34 1 0 0.972240 7.973961 5.304231 35 1 0 -2.195431 8.928860 4.119159 36 1 0 -2.751107 7.052103 8.938937 37 1 0 -1.057160 6.791635 10.479495 38 1 0 0.584291 5.765068 12.003820 39 1 0 3.171275 4.936978 8.667240 40 1 0 1.505700 5.947118 7.133797 41 1 0 1.965936 8.735292 2.374548 42 1 0 0.401509 11.001136 -0.911380 43 1 0 -1.627580 11.577912 0.483172 44 1 0 -0.935360 11.038206 4.904213 45 1 0 -0.170923 10.053445 6.171987 46 1 0 -0.416217 6.479060 3.655965 47 1 0 -2.191991 6.465912 3.611653 48 1 0 -1.283479 7.386427 2.399209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828956 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660090 4.226031 4.800651 0.000000 5 N 5.455368 3.836747 5.507656 2.828440 0.000000 6 N 5.988606 5.139838 6.075741 3.061484 1.348130 7 N 7.641818 5.251820 5.409868 4.442721 2.188846 8 N 2.555487 5.214207 7.457860 2.798744 4.385211 9 N 9.343754 12.639366 13.276726 9.055623 10.181580 10 C 7.261191 5.785349 5.975652 4.018122 2.082180 11 C 6.583520 3.947933 5.079779 3.768511 1.345083 12 C 4.072265 2.987616 5.803450 2.416283 1.449926 13 C 4.022092 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978253 5.882706 2.440696 3.840188 15 C 3.723408 3.830973 5.624215 2.928522 5.027618 16 C 1.734033 4.174015 7.184706 2.957537 4.272601 17 C 1.716917 6.253456 9.556128 5.014125 5.939990 18 C 2.539502 6.282675 8.831307 4.117091 5.356478 19 C 8.188612 11.525890 12.373242 8.026629 9.186738 20 C 3.984472 7.575610 9.554485 4.799632 6.069647 21 C 4.696574 8.646019 10.900379 6.117826 7.060216 22 C 6.071607 9.877930 11.714464 7.006400 7.971067 23 C 6.755281 10.156912 11.315936 6.806655 8.012596 24 C 6.293543 9.271059 10.028356 5.655547 7.157068 25 C 4.977579 7.949310 9.074464 4.518066 6.133314 26 C 5.240971 2.369173 3.620518 2.355908 2.961310 27 C 6.417431 3.620924 2.346378 2.650796 3.586506 28 C 7.575822 4.072120 1.344007 4.036458 4.583980 29 C 7.802178 3.615401 2.349706 4.947211 5.053262 30 C 6.869416 2.344325 3.607781 4.795260 4.628406 31 C 5.549525 1.353413 4.062899 3.679245 3.617666 32 H 8.066917 6.859454 6.597271 4.739739 3.123489 33 H 6.730729 3.327927 4.891034 4.257213 2.134192 34 H 4.164133 4.768043 5.749233 0.974567 3.211322 35 H 2.834642 2.249576 6.202398 3.358529 4.122316 36 H 2.452738 7.156637 10.634055 6.077812 6.865278 37 H 4.417633 8.637847 11.406661 6.613493 7.306684 38 H 6.770948 10.732669 12.756607 8.026903 8.819903 39 H 7.120633 9.728809 9.891883 5.845351 7.487073 40 H 4.918628 7.345922 8.076862 3.669608 5.634463 41 H 6.582324 4.511638 2.585811 2.263553 3.718123 42 H 8.834637 4.505934 2.589362 5.990215 6.015622 43 H 7.292484 2.556686 4.508712 5.761354 5.358230 44 H 4.094073 2.295703 6.139557 3.359636 2.079055 45 H 3.531420 3.836877 6.740416 2.705419 2.048341 46 H 4.207462 4.672269 5.544076 2.582969 5.136754 47 H 3.481189 4.401037 6.593435 3.918878 5.940889 48 H 4.619395 3.527794 4.881479 3.307975 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482053 6.443324 0.000000 9 N 9.226577 11.342675 7.628482 0.000000 10 C 1.319579 1.359508 5.770100 10.036148 0.000000 11 C 2.201611 1.320761 5.661922 11.376805 2.088952 12 C 2.435769 3.602661 3.348444 10.005668 3.475211 13 C 3.281139 4.363902 2.969610 10.015950 4.256211 14 C 4.615672 5.856867 2.477355 10.048674 5.712438 15 C 5.708993 6.853442 3.164245 10.350446 6.722954 16 C 4.748999 6.427864 1.301753 8.885607 6.008118 17 C 6.099321 8.074748 2.308079 7.753205 7.416382 18 C 5.304596 7.403409 1.381215 6.859984 6.612594 19 C 8.300319 10.467753 6.487943 1.157947 9.191635 20 C 5.693775 7.918914 2.466475 5.385840 6.928459 21 C 6.611544 8.855777 3.731815 4.830907 7.810684 22 C 7.333159 9.587389 4.877088 3.508290 8.431416 23 C 7.243562 9.466343 5.082413 2.596086 8.249619 24 C 6.415806 8.595031 4.250708 3.508462 7.416958 25 C 5.584965 7.778796 2.869287 4.832008 6.711723 26 C 3.966896 4.255794 4.433907 11.371266 4.564702 27 C 4.309452 4.309957 5.216095 11.583680 4.638592 28 C 5.373050 4.838843 6.564552 12.912238 5.451635 29 C 6.065418 5.296604 7.223296 13.976321 6.130133 30 C 5.827485 5.248709 6.683727 13.808637 6.073704 31 C 4.845512 4.746001 5.348102 12.568455 5.338831 32 H 2.099663 2.152073 6.403145 9.774029 1.080750 33 H 3.229925 2.150881 6.134305 12.304553 3.150092 34 H 3.217487 4.979432 1.976958 8.180744 4.341009 35 H 5.108578 6.100743 3.321218 10.943528 6.142664 36 H 6.975700 8.973569 3.350934 7.706434 8.281764 37 H 6.982007 9.175317 4.069058 5.637124 8.205638 38 H 8.167496 10.404950 5.836396 3.487778 9.238055 39 H 6.667120 8.741499 4.893225 3.488136 7.547647 40 H 5.161523 7.248487 2.520734 5.647753 6.258802 41 H 4.109487 4.393240 4.984459 10.807246 4.448876 42 H 7.001848 6.003204 8.298367 14.986519 6.937814 43 H 6.624288 5.926044 7.431449 14.701292 6.846835 44 H 3.264475 3.970736 4.034935 10.905941 4.128855 45 H 2.522226 4.196796 2.734155 9.136960 3.756745 46 H 5.583957 6.872669 2.968159 9.612581 6.585672 47 H 6.624210 7.853819 3.464356 10.531163 7.700266 48 H 6.029489 6.830852 4.169264 11.308439 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754890 2.547283 1.559951 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956883 2.518746 1.506673 2.483358 17 C 7.216391 4.762547 4.810462 3.914174 4.677890 18 C 6.681673 4.355881 4.268419 3.669689 4.344137 19 C 10.416569 8.933493 8.936500 8.922325 9.254559 20 C 7.409485 5.334389 5.286926 4.936467 5.475239 21 C 8.398694 6.367457 6.524061 6.143313 6.765023 22 C 9.285867 7.447337 7.593879 7.342764 7.879348 23 C 9.287164 7.636967 7.628054 7.536796 7.918093 24 C 8.404534 6.804715 6.607447 6.599830 6.859181 25 C 7.419843 5.607559 5.350481 5.236931 5.548557 26 C 3.205173 2.506617 1.523976 2.531176 3.006354 27 C 3.594046 3.568979 2.537009 3.623710 3.675211 28 C 4.222013 4.698986 3.806990 4.768802 4.683464 29 C 4.521134 5.054612 4.348157 5.121301 5.137049 30 C 4.213014 4.367993 3.843130 4.414477 4.679498 31 C 3.557305 3.090508 2.553811 3.112280 3.643266 32 H 3.132580 4.461150 5.181542 6.619167 7.568811 33 H 1.081515 2.856638 3.538436 4.810242 5.840282 34 H 4.351796 2.646191 1.931004 2.508572 3.070571 35 H 4.876041 2.762127 2.165293 1.092967 2.159861 36 H 8.138734 5.719039 5.868400 4.950106 5.679100 37 H 8.633936 6.514803 6.807204 6.304223 7.042338 38 H 10.124757 8.307058 8.553997 8.274184 8.860394 39 H 8.659606 7.269144 6.956544 7.080030 7.201822 40 H 6.866533 5.127073 4.638552 4.612628 4.771451 41 H 3.908481 3.821084 2.739792 3.875014 3.818866 42 H 5.344770 6.099647 5.431096 6.173065 6.106078 43 H 4.865566 5.044486 4.688204 5.085152 5.396684 44 H 2.735433 1.091195 2.189015 2.810155 4.234039 45 H 3.311899 1.091434 2.178566 2.765690 4.189236 46 H 6.002351 4.198434 2.770034 2.164948 1.092005 47 H 6.785665 4.710260 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400473 26 C 3.861005 6.236266 5.758572 10.318899 6.777135 27 C 4.886595 7.252287 6.584914 10.595246 7.417062 28 C 6.136644 8.537554 7.934976 11.942419 8.798403 29 C 6.574808 8.974377 8.560386 12.966977 9.573348 30 C 5.854584 8.179601 7.946958 12.749733 9.092329 31 C 4.506721 6.814244 6.585726 11.490147 7.752049 32 H 6.804140 8.042624 7.147503 9.022794 7.256848 33 H 5.687871 7.593093 7.199477 11.312848 8.078830 34 H 2.488030 4.243601 3.227802 7.126632 3.828780 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818146 2.734778 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673665 3.405601 39 H 6.185304 5.879680 4.636447 2.673585 3.405832 40 H 3.776383 4.027545 2.685850 4.597475 2.150748 41 H 4.924710 7.180033 6.336574 9.862504 6.983312 42 H 7.639927 10.041117 9.638480 13.991991 10.646733 43 H 6.488476 8.720485 8.631210 13.624322 9.850670 44 H 3.342570 5.069304 4.941301 9.816906 6.063094 45 H 2.572014 3.923588 3.506239 8.053274 4.429936 46 H 2.756918 4.791069 4.173852 8.553421 5.068256 47 H 2.695009 4.494708 4.395689 9.426656 5.581012 48 H 3.437686 5.711736 5.399024 10.228919 6.520759 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086333 9.047944 7.954686 6.739799 27 C 8.738539 9.656452 9.421632 8.214828 7.122575 28 C 10.120456 11.042319 10.789780 9.564601 8.492859 29 C 10.854582 11.875527 11.751693 10.584785 9.432893 30 C 10.305535 11.423900 11.461380 10.390619 9.153040 31 C 8.942646 10.082186 10.175390 9.153624 7.886718 32 H 8.057323 8.513183 8.222581 7.434644 6.917355 33 H 9.090623 10.065541 10.130580 9.236204 8.169351 34 H 5.154216 6.040918 5.872239 4.756050 3.572886 35 H 6.798312 8.069827 8.394562 7.545692 6.169636 36 H 2.924803 4.245393 5.261254 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326009 9.129249 8.760771 7.498901 6.507915 42 H 11.933863 12.945198 12.795221 11.608929 10.477280 43 H 11.013737 12.184161 12.307318 11.285660 10.016053 44 H 7.009828 8.170637 8.489912 7.732984 6.498066 45 H 5.365363 6.456632 6.741971 6.029469 4.847003 46 H 6.425037 7.410685 7.279936 6.124912 4.893545 47 H 6.780320 7.933990 8.075686 7.110596 5.798355 48 H 7.825468 8.926278 8.915602 7.805044 6.523252 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532176 5.462014 6.242881 7.012833 7.067975 33 H 3.045915 3.541843 3.909857 3.885643 3.429398 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743145 4.022335 4.969870 5.021931 4.066190 36 H 7.287327 8.326286 9.605121 10.008585 9.167342 37 H 8.326619 9.165931 10.529945 11.148010 10.475239 38 H 10.060327 10.675464 12.061581 12.863417 12.365181 39 H 8.191119 8.268996 9.570583 10.685171 10.631310 40 H 5.930209 6.197169 7.547898 8.539840 8.353057 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746981 3.991176 4.918363 4.970054 4.035697 45 H 3.457269 4.471157 5.688349 6.113936 5.417755 46 H 3.347295 3.693906 4.799845 5.516129 5.289564 47 H 4.007516 4.730844 5.656446 5.989884 5.435204 48 H 2.667805 3.178177 3.938527 4.280683 3.910523 31 32 33 34 35 31 C 0.000000 32 H 6.374552 0.000000 33 H 2.971437 4.165303 0.000000 34 H 4.434302 4.969825 4.927905 0.000000 35 H 2.796883 7.125156 4.719171 3.514309 0.000000 36 H 7.806057 8.863888 8.517284 5.284337 5.202043 37 H 9.093740 8.522292 9.255470 5.683284 6.805679 38 H 11.009836 9.281904 10.905765 7.064999 8.938921 39 H 9.467027 7.469911 9.522362 5.036750 8.088368 40 H 7.143053 6.522833 7.582590 2.782083 5.628250 41 H 3.371854 5.124222 4.131588 3.185922 4.516427 42 H 3.388285 7.770986 4.647658 6.937098 6.028660 43 H 2.134574 7.861064 3.941266 6.556686 4.534351 44 H 2.800190 5.165190 2.693357 3.631604 2.579425 45 H 4.099313 4.605135 3.798213 2.526673 3.094742 46 H 4.288230 7.320810 6.178263 2.622846 3.062951 47 H 4.441878 8.546472 6.759164 3.892478 2.514694 48 H 3.111368 7.776529 5.647430 3.724596 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304478 0.000000 38 H 4.709017 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753938 4.298273 4.959764 2.479107 0.000000 41 H 8.256804 8.866063 10.171236 7.448355 5.534996 42 H 11.070799 12.231093 13.937439 11.670286 9.564894 43 H 9.656356 11.097761 13.092244 11.580586 9.260350 44 H 5.955246 7.009420 8.973279 8.261344 6.070337 45 H 4.829225 5.475349 7.278104 6.601122 4.538509 46 H 5.804298 6.860690 8.437860 6.353030 4.008995 47 H 5.388524 6.968586 8.867209 7.527365 5.132987 48 H 6.710719 8.105308 9.917960 8.070493 5.680445 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485548 5.967387 4.507333 0.000000 45 H 4.552388 7.169371 6.066998 1.778024 0.000000 46 H 3.522395 6.479080 6.126361 4.755359 4.377987 47 H 4.895801 6.910305 6.019842 4.914846 4.848755 48 H 3.518344 5.183174 4.621487 4.442040 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358662 0.0722457 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868698774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000036 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2392. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2989 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2336 2304. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000124 -0.000002991 -0.000001203 2 9 -0.000000992 -0.000001293 -0.000000264 3 9 0.000000952 0.000002820 0.000000893 4 8 0.000000523 0.000000857 0.000000214 5 7 -0.000002336 0.000000662 0.000000989 6 7 -0.000001875 0.000001351 0.000001163 7 7 -0.000002857 0.000001962 0.000001893 8 7 0.000000681 -0.000000718 -0.000000569 9 7 0.000001244 0.000001353 0.000000120 10 6 -0.000002556 0.000002418 0.000001346 11 6 -0.000002313 0.000001211 0.000001060 12 6 -0.000001258 -0.000000268 0.000000218 13 6 -0.000000242 -0.000000098 0.000000093 14 6 0.000000642 -0.000000968 -0.000000532 15 6 0.000001722 -0.000000885 -0.000000822 16 6 0.000000287 -0.000001568 -0.000000729 17 6 0.000000085 -0.000002624 -0.000001114 18 6 0.000000409 -0.000001486 -0.000000688 19 6 0.000001367 0.000000638 0.000000213 20 6 0.000000604 -0.000000895 -0.000000481 21 6 0.000000188 -0.000001421 -0.000000615 22 6 0.000000198 -0.000000762 -0.000000451 23 6 0.000000940 0.000000259 -0.000000225 24 6 0.000001348 0.000000822 -0.000000252 25 6 0.000001285 0.000000162 -0.000000272 26 6 0.000000012 0.000000390 0.000000109 27 6 0.000000518 0.000001372 0.000000456 28 6 0.000000518 0.000001806 0.000000522 29 6 0.000000078 0.000001144 0.000000446 30 6 -0.000000417 0.000000070 0.000000182 31 6 -0.000000550 -0.000000220 -0.000000070 32 1 -0.000002814 0.000002868 0.000001942 33 1 -0.000002610 0.000000849 0.000000986 34 1 0.000000481 0.000000515 0.000000110 35 1 0.000000122 -0.000001740 -0.000000737 36 1 0.000000052 -0.000003262 -0.000001346 37 1 -0.000000253 -0.000002245 -0.000000829 38 1 0.000000062 -0.000001257 -0.000000483 39 1 0.000001877 0.000001589 0.000000151 40 1 0.000001534 0.000000586 -0.000000184 41 1 0.000000827 0.000001964 0.000000596 42 1 0.000000109 0.000001445 0.000000576 43 1 -0.000000821 -0.000000470 0.000000046 44 1 -0.000001874 -0.000000891 0.000000129 45 1 -0.000001479 -0.000000583 0.000000193 46 1 0.000002256 -0.000000207 -0.000000693 47 1 0.000002278 -0.000001617 -0.000001281 48 1 0.000001922 -0.000000642 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001232 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 0.000000080 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -4.55D-11 DEPred=-3.72D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.30713323D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53176 0.46824 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 -0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 -0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 -0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 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-0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13783 0.00000 -0.00000 0.00000 0.00000 3.13784 D100 0.00420 -0.00000 0.00000 -0.00000 0.00000 0.00420 D101 -3.11103 -0.00000 0.00000 -0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 0.00000 -0.00000 0.00000 0.02611 D103 0.00056 -0.00000 -0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 -0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 -0.00000 0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 -0.00000 0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 0.00000 -0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 -0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 -0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 -0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00128 0.00000 -0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 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 0.000016 0.000004 NO Predicted change in Energy=-2.128335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962985 7.948261 6.665627 2 9 0 -2.010523 10.803508 2.889480 3 9 0 2.351568 9.527646 -0.056480 4 8 0 1.106996 8.410715 4.443493 5 7 0 1.133776 11.171668 5.057077 6 7 0 2.183360 10.902659 5.859237 7 7 0 2.699790 12.557972 4.411468 8 7 0 -0.483236 7.355967 6.490838 9 7 0 3.712862 4.223839 12.038475 10 6 0 3.095173 11.758099 5.437205 11 6 0 1.460205 12.154656 4.198923 12 6 0 -0.086808 10.393288 5.138231 13 6 0 -0.044900 9.172970 4.183259 14 6 0 -1.330340 8.308392 4.366551 15 6 0 -1.303960 7.079817 3.447378 16 6 0 -1.463462 7.861265 5.799178 17 6 0 -2.194633 7.256368 8.036293 18 6 0 -0.876049 7.013167 7.769878 19 6 0 2.938096 4.697260 11.319830 20 6 0 0.107403 6.424095 8.696798 21 6 0 -0.143064 6.371268 10.074285 22 6 0 0.779550 5.802824 10.938208 23 6 0 1.975711 5.284925 10.427243 24 6 0 2.242356 5.339716 9.054897 25 6 0 1.310090 5.907253 8.199059 26 6 0 0.061687 9.664240 2.744580 27 6 0 1.175927 9.352362 1.966546 28 6 0 1.266808 9.841263 0.672421 29 6 0 0.287963 10.639869 0.103567 30 6 0 -0.828561 10.957019 0.870753 31 6 0 -0.919292 10.467364 2.162879 32 1 0 4.076036 11.811254 5.887875 33 1 0 0.771443 12.538889 3.458891 34 1 0 0.972237 7.973954 5.304226 35 1 0 -2.195434 8.928865 4.119161 36 1 0 -2.751117 7.052067 8.938923 37 1 0 -1.057173 6.791619 10.479489 38 1 0 0.584284 5.765070 12.003819 39 1 0 3.171291 4.937016 8.667248 40 1 0 1.505710 5.947138 7.133799 41 1 0 1.965929 8.735284 2.374541 42 1 0 0.401506 11.001147 -0.911376 43 1 0 -1.627577 11.577928 0.483182 44 1 0 -0.935351 11.038205 4.904218 45 1 0 -0.170919 10.053436 6.171989 46 1 0 -0.416232 6.479060 3.655953 47 1 0 -2.192005 6.465920 3.611645 48 1 0 -1.283493 7.386437 2.399203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828966 0.000000 3 F 8.713532 5.416118 0.000000 4 O 4.660095 4.226031 4.800651 0.000000 5 N 5.455386 3.836748 5.507657 2.828439 0.000000 6 N 5.988623 5.139839 6.075743 3.061483 1.348130 7 N 7.641838 5.251822 5.409870 4.442720 2.188846 8 N 2.555487 5.214204 7.457860 2.798741 4.385200 9 N 9.343754 12.639355 13.276725 9.055618 10.181549 10 C 7.261209 5.785350 5.975654 4.018120 2.082180 11 C 6.583540 3.947935 5.079780 3.768510 1.345083 12 C 4.072283 2.987615 5.803450 2.416283 1.449926 13 C 4.022100 2.862899 4.883056 1.405567 2.479441 14 C 2.842705 2.978253 5.882706 2.440696 3.840188 15 C 3.723397 3.830973 5.624213 2.928523 5.027617 16 C 1.734033 4.174016 7.184706 2.957538 4.272602 17 C 1.716917 6.253462 9.556130 5.014128 5.940001 18 C 2.539502 6.282675 8.831307 4.117091 5.356475 19 C 8.188612 11.525880 12.373241 8.026624 9.186709 20 C 3.984472 7.575606 9.554485 4.799630 6.069635 21 C 4.696574 8.646015 10.900380 6.117827 7.060208 22 C 6.071607 9.877924 11.714466 7.006400 7.971052 23 C 6.755281 10.156904 11.315935 6.806651 8.012571 24 C 6.293543 9.271050 10.028353 5.655539 7.157037 25 C 4.977579 7.949303 9.074462 4.518058 6.133288 26 C 5.240976 2.369173 3.620518 2.355908 2.961310 27 C 6.417434 3.620924 2.346378 2.650796 3.586507 28 C 7.575825 4.072120 1.344007 4.036458 4.583981 29 C 7.802182 3.615401 2.349706 4.947211 5.053263 30 C 6.869422 2.344325 3.607781 4.795260 4.628407 31 C 5.549532 1.353413 4.062899 3.679245 3.617667 32 H 8.066934 6.859455 6.597273 4.739737 3.123489 33 H 6.730748 3.327929 4.891034 4.257213 2.134192 34 H 4.164137 4.768043 5.749233 0.974567 3.211316 35 H 2.834644 2.249576 6.202398 3.358529 4.122316 36 H 2.452738 7.156644 10.634056 6.077816 6.865293 37 H 4.417632 8.637845 11.406664 6.613497 7.306684 38 H 6.770947 10.732663 12.756609 8.026904 8.819891 39 H 7.120634 9.728799 9.891878 5.845340 7.487035 40 H 4.918629 7.345915 8.076857 3.669595 5.634432 41 H 6.582326 4.511638 2.585811 2.263553 3.718123 42 H 8.834641 4.505935 2.589361 5.990215 6.015623 43 H 7.292491 2.556686 4.508712 5.761354 5.358231 44 H 4.094095 2.295702 6.139556 3.359636 2.079054 45 H 3.531441 3.836876 6.740417 2.705420 2.048341 46 H 4.207450 4.672268 5.544073 2.582969 5.136754 47 H 3.481171 4.401037 6.593433 3.918878 5.940889 48 H 4.619385 3.527793 4.881477 3.307976 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482040 6.443313 0.000000 9 N 9.226538 11.342633 7.628482 0.000000 10 C 1.319579 1.359508 5.770088 10.036103 0.000000 11 C 2.201611 1.320761 5.661912 11.376770 2.088952 12 C 2.435769 3.602661 3.348435 10.005646 3.475211 13 C 3.281138 4.363901 2.969606 10.015942 4.256210 14 C 4.615671 5.856867 2.477356 10.048675 5.712437 15 C 5.708992 6.853442 3.164253 10.350462 6.722953 16 C 4.749000 6.427865 1.301753 8.885608 6.008118 17 C 6.099331 8.074759 2.308079 7.753205 7.416392 18 C 5.304591 7.403405 1.381215 6.859984 6.612589 19 C 8.300283 10.467715 6.487943 1.157946 9.191594 20 C 5.693759 7.918899 2.466475 5.385840 6.928442 21 C 6.611534 8.855767 3.731814 4.830907 7.810673 22 C 7.333141 9.587371 4.877088 3.508290 8.431396 23 C 7.243531 9.466311 5.082413 2.596087 8.249585 24 C 6.415767 8.594992 4.250708 3.508462 7.416915 25 C 5.584932 7.778765 2.869288 4.832009 6.711688 26 C 3.966897 4.255795 4.433905 11.371259 4.564703 27 C 4.309453 4.309958 5.216094 11.583676 4.638593 28 C 5.373052 4.838844 6.564551 12.912235 5.451637 29 C 6.065420 5.296606 7.223295 13.976315 6.130135 30 C 5.827486 5.248711 6.683725 13.808629 6.073706 31 C 4.845513 4.746003 5.348099 12.568446 5.338832 32 H 2.099663 2.152073 6.403132 9.773977 1.080750 33 H 3.229925 2.150881 6.134297 12.304522 3.150092 34 H 3.217479 4.979425 1.976956 8.180739 4.341001 35 H 5.108578 6.100744 3.321217 10.943526 6.142664 36 H 6.975715 8.973585 3.350934 7.706434 8.281779 37 H 6.982008 9.175318 4.069057 5.637124 8.205639 38 H 8.167482 10.404935 5.836395 3.487778 9.238039 39 H 6.667071 8.741450 4.893226 3.488136 7.547592 40 H 5.161483 7.248450 2.520735 5.647754 6.258760 41 H 4.109488 4.393241 4.984458 10.807244 4.448877 42 H 7.001850 6.003206 8.298366 14.986514 6.937816 43 H 6.624289 5.926046 7.431447 14.701283 6.846837 44 H 3.264475 3.970736 4.034928 10.905920 4.128855 45 H 2.522226 4.196797 2.734144 9.136937 3.756745 46 H 5.583956 6.872668 2.968169 9.612602 6.585671 47 H 6.624210 7.853819 3.464366 10.531185 7.700265 48 H 6.029488 6.830851 4.169271 11.308455 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754890 2.547284 1.559951 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435241 2.956885 2.518746 1.506673 2.483358 17 C 7.216403 4.762558 4.810466 3.914174 4.677885 18 C 6.681670 4.355879 4.268418 3.669689 4.344140 19 C 10.416537 8.933474 8.936493 8.922327 9.254574 20 C 7.409472 5.334380 5.286922 4.936468 5.475247 21 C 8.398685 6.367451 6.524060 6.143313 6.765029 22 C 9.285851 7.447326 7.593875 7.342764 7.879357 23 C 9.287137 7.636950 7.628047 7.536797 7.918106 24 C 8.404502 6.804694 6.607438 6.599832 6.859197 25 C 7.419817 5.607540 5.350473 5.236932 5.548571 26 C 3.205174 2.506617 1.523976 2.531176 3.006353 27 C 3.594047 3.568979 2.537009 3.623710 3.675210 28 C 4.222014 4.698986 3.806990 4.768802 4.683462 29 C 4.521136 5.054611 4.348157 5.121301 5.137048 30 C 4.213015 4.367993 3.843130 4.414477 4.679497 31 C 3.557307 3.090508 2.553811 3.112281 3.643265 32 H 3.132580 4.461150 5.181541 6.619166 7.568810 33 H 1.081515 2.856638 3.538437 4.810243 5.840282 34 H 4.351790 2.646187 1.931003 2.508574 3.070577 35 H 4.876042 2.762127 2.165293 1.092967 2.159861 36 H 8.138750 5.719052 5.868406 4.950106 5.679093 37 H 8.633936 6.514803 6.807205 6.304223 7.042339 38 H 10.124744 8.307049 8.553994 8.274184 8.860401 39 H 8.659566 7.269118 6.956533 7.080032 7.201841 40 H 6.866502 5.127051 4.638542 4.612631 4.771469 41 H 3.908482 3.821084 2.739792 3.875013 3.818864 42 H 5.344771 6.099647 5.431096 6.173065 6.106077 43 H 4.865567 5.044485 4.688204 5.085152 5.396683 44 H 2.735433 1.091195 2.189015 2.810156 4.234039 45 H 3.311900 1.091434 2.178566 2.765690 4.189236 46 H 6.002351 4.198434 2.770034 2.164948 1.092005 47 H 6.785665 4.710260 3.502132 2.169575 1.092006 48 H 5.788159 4.239751 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315412 5.195671 4.263912 1.438140 2.789754 24 C 5.539946 4.939431 3.765124 2.454939 2.421185 25 C 4.155741 3.758947 2.487257 3.722056 1.400473 26 C 3.861006 6.236269 5.758572 10.318893 6.777133 27 C 4.886595 7.252289 6.584915 10.595242 7.417061 28 C 6.136644 8.537556 7.934977 11.942416 8.798402 29 C 6.574809 8.974380 8.560386 12.966972 9.573347 30 C 5.854585 8.179605 7.946958 12.749726 9.092327 31 C 4.506722 6.814248 6.585726 11.490139 7.752046 32 H 6.804139 8.042634 7.147497 9.022747 7.256830 33 H 5.687874 7.593105 7.199475 11.312820 8.078819 34 H 2.488032 4.243605 3.227802 7.126628 3.828778 35 H 2.120851 4.259245 4.328788 9.803533 5.703656 36 H 3.488675 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734778 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673665 3.405601 39 H 6.185305 5.879680 4.636447 2.673585 3.405832 40 H 3.776384 4.027545 2.685850 4.597476 2.150748 41 H 4.924710 7.180034 6.336575 9.862502 6.983312 42 H 7.639928 10.041119 9.638480 13.991987 10.646732 43 H 6.488477 8.720488 8.631209 13.624314 9.850667 44 H 3.342574 5.069317 4.941301 9.816887 6.063086 45 H 2.572016 3.923600 3.506237 8.053252 4.429926 46 H 2.756918 4.791064 4.173857 8.553440 5.068267 47 H 2.695008 4.494700 4.395694 9.426676 5.581022 48 H 3.437686 5.711732 5.399027 10.228934 6.520767 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038044 9.086331 9.047939 7.954679 6.739793 27 C 8.738540 9.656452 9.421629 8.214823 7.122570 28 C 10.120456 11.042318 10.789778 9.564597 8.492856 29 C 10.854581 11.875525 11.751689 10.584780 9.432889 30 C 10.305533 11.423896 11.461374 10.390613 9.153035 31 C 8.942643 10.082182 10.175383 9.153617 7.886712 32 H 8.057311 8.513161 8.222542 7.434595 6.917316 33 H 9.090616 10.065526 10.130557 9.236176 8.169329 34 H 5.154217 6.040918 5.872234 4.756043 3.572878 35 H 6.798310 8.069824 8.394561 7.545691 6.169636 36 H 2.924804 4.245393 5.261254 5.280187 4.283853 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326011 9.129250 8.760769 7.498896 6.507911 42 H 11.933862 12.945197 12.795217 11.608924 10.477276 43 H 11.013734 12.184156 12.307312 11.285653 10.016048 44 H 7.009822 8.170626 8.489895 7.732964 6.498050 45 H 5.365356 6.456620 6.741951 6.029445 4.846983 46 H 6.425046 7.410697 7.279953 6.124932 4.893564 47 H 6.780327 7.934001 8.075704 7.110618 5.798375 48 H 7.825473 8.926287 8.915615 7.805059 6.523266 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532176 5.462015 6.242883 7.012835 7.067977 33 H 3.045916 3.541843 3.909858 3.885644 3.429400 34 H 3.199681 3.616851 5.002723 5.884062 5.638904 35 H 2.743145 4.022335 4.969870 5.021931 4.066191 36 H 7.287331 8.326288 9.605123 10.008588 9.167346 37 H 8.326620 9.165933 10.529947 11.148011 10.475238 38 H 10.060325 10.675465 12.061582 12.863415 12.365178 39 H 8.191110 8.268988 9.570577 10.685164 10.631302 40 H 5.930202 6.197162 7.547893 8.539835 8.353052 41 H 2.150820 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746980 3.991175 4.918362 4.970052 4.035695 45 H 3.457269 4.471158 5.688350 6.113936 5.417754 46 H 3.347294 3.693904 4.799843 5.516128 5.289562 47 H 4.007516 4.730842 5.656445 5.989883 5.435204 48 H 2.667805 3.178176 3.938526 4.280682 3.910522 31 32 33 34 35 31 C 0.000000 32 H 6.374553 0.000000 33 H 2.971439 4.165303 0.000000 34 H 4.434302 4.969817 4.927901 0.000000 35 H 2.796884 7.125156 4.719173 3.514310 0.000000 36 H 7.806062 8.863903 8.517300 5.284341 5.202043 37 H 9.093740 8.522293 9.255470 5.683288 6.805676 38 H 11.009832 9.281888 10.905753 7.064999 8.938918 39 H 9.467018 7.469848 9.522328 5.036740 8.088368 40 H 7.143047 6.522787 7.582564 2.782070 5.628251 41 H 3.371854 5.124222 4.131588 3.185922 4.516427 42 H 3.388285 7.770988 4.647659 6.937099 6.028661 43 H 2.134574 7.861066 3.941268 6.556686 4.534351 44 H 2.800188 5.165190 2.693357 3.631602 2.579425 45 H 4.099312 4.605135 3.798213 2.526670 3.094741 46 H 4.288229 7.320808 6.178263 2.622853 3.062951 47 H 4.441878 8.546471 6.759165 3.892484 2.514694 48 H 3.111367 7.776528 5.647430 3.724602 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304479 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753937 4.298274 4.959764 2.479107 0.000000 41 H 8.256806 8.866067 10.171239 7.448348 5.534988 42 H 11.070802 12.231094 13.937437 11.670280 9.564889 43 H 9.656362 11.097759 13.092239 11.580578 9.260345 44 H 5.955262 7.009420 8.973270 8.261320 6.070319 45 H 4.829240 5.475349 7.278094 6.601094 4.538485 46 H 5.804291 6.860695 8.437871 6.353054 4.009017 47 H 5.388513 6.968587 8.867218 7.527391 5.133012 48 H 6.710713 8.105310 9.917967 8.070511 5.680461 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485547 5.967386 4.507332 0.000000 45 H 4.552389 7.169371 6.066997 1.778024 0.000000 46 H 3.522393 6.479078 6.126360 4.755360 4.377988 47 H 4.895800 6.910304 6.019841 4.914846 4.848755 48 H 3.518343 5.183173 4.621486 4.442039 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776203 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358659 0.0722459 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8871187817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000018 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000002855 -0.000001190 2 9 -0.000001026 -0.000001298 -0.000000275 3 9 0.000000987 0.000002831 0.000000883 4 8 0.000000489 0.000000889 0.000000259 5 7 -0.000002258 0.000000895 0.000000835 6 7 -0.000001879 0.000001339 0.000001196 7 7 -0.000003025 0.000002090 0.000001710 8 7 0.000000595 -0.000000927 -0.000000605 9 7 0.000001277 0.000001238 0.000000151 10 6 -0.000002494 0.000002269 0.000001577 11 6 -0.000002433 0.000001062 0.000001038 12 6 -0.000001289 -0.000000293 0.000000209 13 6 -0.000000183 -0.000000061 0.000000043 14 6 0.000000616 -0.000000999 -0.000000548 15 6 0.000001720 -0.000000896 -0.000000852 16 6 0.000000311 -0.000001560 -0.000000712 17 6 0.000000155 -0.000002540 -0.000001072 18 6 0.000000453 -0.000001487 -0.000000695 19 6 0.000001113 0.000000872 -0.000000023 20 6 0.000000611 -0.000000873 -0.000000550 21 6 0.000000235 -0.000001373 -0.000000587 22 6 0.000000367 -0.000000821 -0.000000477 23 6 0.000001014 0.000000178 -0.000000121 24 6 0.000001303 0.000000762 -0.000000103 25 6 0.000001274 0.000000130 -0.000000263 26 6 0.000000044 0.000000382 0.000000076 27 6 0.000000438 0.000001427 0.000000540 28 6 0.000000517 0.000001791 0.000000562 29 6 0.000000081 0.000001141 0.000000408 30 6 -0.000000475 0.000000059 0.000000199 31 6 -0.000000432 -0.000000304 -0.000000034 32 1 -0.000002767 0.000002898 0.000001965 33 1 -0.000002517 0.000000809 0.000001062 34 1 0.000000503 0.000000517 0.000000075 35 1 0.000000118 -0.000001759 -0.000000731 36 1 0.000000037 -0.000003232 -0.000001314 37 1 -0.000000254 -0.000002195 -0.000000819 38 1 0.000000063 -0.000001225 -0.000000513 39 1 0.000001834 0.000001552 0.000000134 40 1 0.000001524 0.000000564 -0.000000184 41 1 0.000000828 0.000002000 0.000000588 42 1 0.000000104 0.000001440 0.000000562 43 1 -0.000000841 -0.000000485 0.000000028 44 1 -0.000001848 -0.000000909 0.000000154 45 1 -0.000001470 -0.000000571 0.000000179 46 1 0.000002254 -0.000000200 -0.000000690 47 1 0.000002286 -0.000001617 -0.000001282 48 1 0.000001922 -0.000000656 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001227 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 0.000000044 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= -2.73D-12 DEPred=-2.13D-11 R= 1.28D-01 Trust test= 1.28D-01 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-4.23680759D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 -0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 -0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 -0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10520 -0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 0.00000 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2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23918 -0.00000 0.00000 0.00002 0.00002 1.23919 D6 -0.88046 0.00000 0.00000 0.00002 0.00002 -0.88044 D7 -2.97874 0.00000 0.00000 0.00002 0.00002 -2.97872 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08486 0.00000 0.00000 -0.00000 -0.00000 3.08485 D10 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13039 D122 0.00128 -0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.646104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962963 7.948321 6.665651 2 9 0 -2.010526 10.803491 2.889465 3 9 0 2.351585 9.527644 -0.056469 4 8 0 1.107008 8.410737 4.443508 5 7 0 1.133755 11.171700 5.057067 6 7 0 2.183345 10.902709 5.859226 7 7 0 2.699750 12.558016 4.411442 8 7 0 -0.483232 7.355961 6.490842 9 7 0 3.712837 4.223754 12.038455 10 6 0 3.095146 11.758156 5.437184 11 6 0 1.460169 12.154683 4.198903 12 6 0 -0.086818 10.393303 5.138228 13 6 0 -0.044894 9.172979 4.183264 14 6 0 -1.330328 8.308391 4.366557 15 6 0 -1.303931 7.079807 3.447395 16 6 0 -1.463452 7.861277 5.799187 17 6 0 -2.194616 7.256422 8.036315 18 6 0 -0.876041 7.013182 7.769888 19 6 0 2.938076 4.697193 11.319817 20 6 0 0.107404 6.424091 8.696803 21 6 0 -0.143052 6.371274 10.074291 22 6 0 0.779554 5.802809 10.938209 23 6 0 1.975699 5.284880 10.427236 24 6 0 2.242334 5.339661 9.054887 25 6 0 1.310075 5.907217 8.199056 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175939 9.352365 1.966554 28 6 0 1.266821 9.841257 0.672426 29 6 0 0.287971 10.639851 0.103562 30 6 0 -0.828558 10.956997 0.870742 31 6 0 -0.919290 10.467351 2.162871 32 1 0 4.076009 11.811327 5.887851 33 1 0 0.771401 12.538903 3.458871 34 1 0 0.972244 7.973967 5.304236 35 1 0 -2.195426 8.928853 4.119156 36 1 0 -2.751096 7.052143 8.938953 37 1 0 -1.057148 6.791648 10.479502 38 1 0 0.584296 5.765062 12.003821 39 1 0 3.171257 4.936937 8.667232 40 1 0 1.505688 5.947095 7.133794 41 1 0 1.965944 8.735297 2.374557 42 1 0 0.401514 11.001122 -0.911383 43 1 0 -1.627579 11.577896 0.483163 44 1 0 -0.935372 11.038205 4.904214 45 1 0 -0.170922 10.053455 6.171988 46 1 0 -0.416196 6.479062 3.655981 47 1 0 -2.191970 6.465901 3.611665 48 1 0 -1.283461 7.386415 2.399217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828945 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660087 4.226032 4.800651 0.000000 5 N 5.455347 3.836741 5.507657 2.828442 0.000000 6 N 5.988591 5.139833 6.075735 3.061484 1.348130 7 N 7.641797 5.251807 5.409862 4.442722 2.188846 8 N 2.555487 5.214212 7.457860 2.798748 4.385227 9 N 9.343754 12.639377 13.276726 9.055627 10.181620 10 C 7.261175 5.785339 5.975642 4.018121 2.082180 11 C 6.583496 3.947921 5.079779 3.768513 1.345083 12 C 4.072243 2.987616 5.803452 2.416282 1.449926 13 C 4.022084 2.862900 4.883056 1.405567 2.479442 14 C 2.842707 2.978254 5.882705 2.440697 3.840188 15 C 3.723422 3.830978 5.624213 2.928522 5.027618 16 C 1.734033 4.174014 7.184706 2.957538 4.272601 17 C 1.716917 6.253452 9.556126 5.014122 5.939981 18 C 2.539502 6.282677 8.831306 4.117092 5.356486 19 C 8.188612 11.525900 12.373242 8.026633 9.186776 20 C 3.984472 7.575615 9.554484 4.799634 6.069667 21 C 4.696574 8.646024 10.900376 6.117825 7.060231 22 C 6.071607 9.877938 11.714462 7.006401 7.971090 23 C 6.755281 10.156921 11.315936 6.806658 8.012629 24 C 6.293543 9.271068 10.028358 5.655554 7.157108 25 C 4.977579 7.949317 9.074466 4.518073 6.133348 26 C 5.240964 2.369173 3.620518 2.355908 2.961308 27 C 6.417426 3.620924 2.346378 2.650796 3.586507 28 C 7.575818 4.072120 1.344007 4.036458 4.583980 29 C 7.802173 3.615401 2.349706 4.947211 5.053259 30 C 6.869409 2.344324 3.607781 4.795260 4.628401 31 C 5.549517 1.353413 4.062899 3.679246 3.617661 32 H 8.066903 6.859444 6.597256 4.739737 3.123490 33 H 6.730702 3.327912 4.891041 4.257217 2.134192 34 H 4.164128 4.768044 5.749231 0.974567 3.211335 35 H 2.834641 2.249577 6.202395 3.358529 4.122315 36 H 2.452738 7.156630 10.634053 6.077809 6.865264 37 H 4.417633 8.637851 11.406657 6.613489 7.306689 38 H 6.770948 10.732677 12.756604 8.026902 8.819922 39 H 7.120633 9.728819 9.891886 5.845361 7.487120 40 H 4.918628 7.345929 8.076865 3.669620 5.634503 41 H 6.582320 4.511638 2.585811 2.263553 3.718126 42 H 8.834633 4.505935 2.589361 5.990215 6.015619 43 H 7.292477 2.556686 4.508712 5.761354 5.358224 44 H 4.094041 2.295705 6.139565 3.359636 2.079055 45 H 3.531399 3.836881 6.740416 2.705415 2.048341 46 H 4.207476 4.672272 5.544074 2.582967 5.136754 47 H 3.481211 4.401043 6.593433 3.918877 5.940890 48 H 4.619407 3.527800 4.881477 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482075 6.443342 0.000000 9 N 9.226628 11.342734 7.628481 0.000000 10 C 1.319579 1.359508 5.770122 10.036211 0.000000 11 C 2.201611 1.320761 5.661937 11.376850 2.088952 12 C 2.435769 3.602660 3.348455 10.005690 3.475211 13 C 3.281138 4.363899 2.969615 10.015958 4.256208 14 C 4.615674 5.856864 2.477354 10.048671 5.712437 15 C 5.708993 6.853439 3.164233 10.350425 6.722952 16 C 4.749005 6.427865 1.301753 8.885607 6.008122 17 C 6.099318 8.074740 2.308079 7.753205 7.416379 18 C 5.304611 7.403420 1.381215 6.859983 6.612610 19 C 8.300368 10.467807 6.487942 1.157947 9.191694 20 C 5.693804 7.918940 2.466475 5.385839 6.928490 21 C 6.611567 8.855799 3.731815 4.830907 7.810710 22 C 7.333191 9.587422 4.877088 3.508290 8.431453 23 C 7.243607 9.466390 5.082412 2.596086 8.249672 24 C 6.415859 8.595084 4.250707 3.508462 7.417017 25 C 5.585011 7.778839 2.869286 4.832008 6.711773 26 C 3.966891 4.255786 4.433910 11.371272 4.564694 27 C 4.309447 4.309951 5.216096 11.583683 4.638584 28 C 5.373043 4.838833 6.564553 12.912241 5.451624 29 C 6.065410 5.296590 7.223297 13.976325 6.130119 30 C 5.827477 5.248693 6.683729 13.808644 6.073690 31 C 4.845505 4.745988 5.348105 12.568463 5.338820 32 H 2.099663 2.152073 6.403169 9.774103 1.080750 33 H 3.229925 2.150880 6.134317 12.304593 3.150092 34 H 3.217501 4.979444 1.976961 8.180749 4.341022 35 H 5.108580 6.100738 3.321219 10.943529 6.142663 36 H 6.975693 8.973557 3.350934 7.706434 8.281757 37 H 6.982018 9.175328 4.069059 5.637124 8.205652 38 H 8.167523 10.404979 5.836396 3.487779 9.238088 39 H 6.667181 8.741563 4.893224 3.488135 7.547717 40 H 5.161575 7.248535 2.520732 5.647753 6.258857 41 H 4.109483 4.393239 4.984459 10.807247 4.448872 42 H 7.001839 6.003188 8.298368 14.986523 6.937799 43 H 6.624279 5.926026 7.431451 14.701300 6.846820 44 H 3.264476 3.970738 4.034940 10.905961 4.128857 45 H 2.522227 4.196798 2.734169 9.136982 3.756747 46 H 5.583956 6.872666 2.968144 9.612554 6.585670 47 H 6.624211 7.853816 3.464340 10.531133 7.700264 48 H 6.029488 6.830847 4.169255 11.308418 6.893008 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340063 1.550131 0.000000 14 C 4.754887 2.547283 1.559951 0.000000 15 C 5.827468 3.914018 2.551087 1.534592 0.000000 16 C 5.435237 2.956880 2.518745 1.506673 2.483358 17 C 7.216381 4.762535 4.810457 3.914174 4.677894 18 C 6.681680 4.355883 4.268419 3.669688 4.344131 19 C 10.416611 8.933514 8.936507 8.922323 9.254539 20 C 7.409505 5.334399 5.286929 4.936466 5.475227 21 C 8.398710 6.367464 6.524063 6.143312 6.765013 22 C 9.285892 7.447349 7.593882 7.342762 7.879335 23 C 9.287201 7.636986 7.628060 7.536794 7.918074 24 C 8.404576 6.804738 6.607455 6.599827 6.859159 25 C 7.419877 5.607578 5.350489 5.236927 5.548537 26 C 3.205167 2.506618 1.523976 2.531176 3.006355 27 C 3.594045 3.568981 2.537009 3.623709 3.675210 28 C 4.222010 4.698988 3.806990 4.768801 4.683463 29 C 4.521126 5.054613 4.348158 5.121300 5.137050 30 C 4.213002 4.367994 3.843130 4.414477 4.679501 31 C 3.557295 3.090509 2.553811 3.112281 3.643269 32 H 3.132580 4.461150 5.181539 6.619168 7.568809 33 H 1.081515 2.856638 3.538436 4.810238 5.840280 34 H 4.351806 2.646196 1.931005 2.508569 3.070562 35 H 4.876035 2.762128 2.165293 1.092967 2.159861 36 H 8.138719 5.719024 5.868394 4.950106 5.679107 37 H 8.633942 6.514803 6.807203 6.304224 7.042333 38 H 10.124779 8.307067 8.553999 8.274184 8.860382 39 H 8.659656 7.269170 6.956555 7.080026 7.201797 40 H 6.866571 5.127096 4.638562 4.612624 4.771428 41 H 3.908484 3.821085 2.739791 3.875012 3.818863 42 H 5.344762 6.099648 5.431097 6.173064 6.106080 43 H 4.865552 5.044486 4.688204 5.085152 5.396687 44 H 2.735434 1.091195 2.189015 2.810151 4.234037 45 H 3.311900 1.091434 2.178565 2.765692 4.189235 46 H 6.002349 4.198432 2.770033 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024193 2.501918 3.721187 1.401069 22 C 5.973099 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487257 3.722055 1.400474 26 C 3.861005 6.236262 5.758573 10.318904 6.777138 27 C 4.886595 7.252284 6.584914 10.595248 7.417062 28 C 6.136644 8.537552 7.934976 11.942421 8.798403 29 C 6.574808 8.974374 8.560386 12.966981 9.573349 30 C 5.854583 8.179597 7.946959 12.749739 9.092332 31 C 4.506720 6.814240 6.585727 11.490154 7.752053 32 H 6.804145 8.042624 7.147521 9.022863 7.256883 33 H 5.687867 7.593080 7.199481 11.312885 8.078846 34 H 2.488029 4.243598 3.227802 7.126637 3.828782 35 H 2.120851 4.259245 4.328790 9.803536 5.703658 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734777 2.724680 4.588539 2.160856 38 H 6.861842 5.068294 4.649363 2.673666 3.405601 39 H 6.185303 5.879681 4.636447 2.673585 3.405832 40 H 3.776382 4.027546 2.685850 4.597475 2.150748 41 H 4.924709 7.180030 6.336573 9.862505 6.983311 42 H 7.639927 10.041114 9.638479 13.991995 10.646734 43 H 6.488475 8.720480 8.631210 13.624329 9.850673 44 H 3.342561 5.069284 4.941297 9.816924 6.063099 45 H 2.572014 3.923575 3.506242 8.053294 4.429948 46 H 2.756918 4.791074 4.173844 8.553395 5.068240 47 H 2.695008 4.494715 4.395681 9.426627 5.580994 48 H 3.437686 5.711740 5.399019 10.228900 6.520748 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038047 9.086336 9.047949 7.954693 6.739804 27 C 8.738538 9.656452 9.421634 8.214832 7.122578 28 C 10.120455 11.042319 10.789782 9.564605 8.492862 29 C 10.854583 11.875529 11.751697 10.584789 9.432896 30 C 10.305538 11.423904 11.461385 10.390625 9.153044 31 C 8.942649 10.082191 10.175396 9.153631 7.886724 32 H 8.057354 8.513226 8.222642 7.434712 6.917411 33 H 9.090636 10.065561 10.130612 9.236240 8.169381 34 H 5.154215 6.040919 5.872243 4.756057 3.572893 35 H 6.798315 8.069830 8.394564 7.545692 6.169636 36 H 2.924803 4.245392 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386922 3.876129 3.403880 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397764 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129247 8.760771 7.498903 6.507917 42 H 11.933863 12.945200 12.795224 11.608932 10.477282 43 H 11.013740 12.184166 12.307325 11.285666 10.016058 44 H 7.009830 8.170645 8.489927 7.733001 6.498081 45 H 5.365371 6.456644 6.741989 6.029491 4.847024 46 H 6.425024 7.410667 7.279912 6.124884 4.893521 47 H 6.780307 7.933971 8.075660 7.110565 5.798327 48 H 7.825459 8.926266 8.915585 7.805023 6.523234 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381536 2.718915 2.393321 1.384769 32 H 5.532166 5.462003 6.242866 7.012816 7.067960 33 H 3.045913 3.541848 3.909861 3.885641 3.429390 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743143 4.022333 4.969868 5.021928 4.066189 36 H 7.287322 8.326282 9.605118 10.008581 9.167337 37 H 8.326619 9.165928 10.529943 11.148010 10.475240 38 H 10.060329 10.675464 12.061581 12.863418 12.365185 39 H 8.191127 8.269002 9.570588 10.685177 10.631317 40 H 5.930216 6.197174 7.547903 8.539844 8.353062 41 H 2.150819 1.082289 2.146898 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746986 3.991182 4.918370 4.970061 4.035703 45 H 3.457270 4.471156 5.688349 6.113938 5.417757 46 H 3.347295 3.693905 4.799845 5.516131 5.289566 47 H 4.007517 4.730842 5.656446 5.989887 5.435208 48 H 2.667808 3.178176 3.938527 4.280686 3.910528 31 32 33 34 35 31 C 0.000000 32 H 6.374540 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969839 4.927916 0.000000 35 H 2.796882 7.125156 4.719163 3.514307 0.000000 36 H 7.806052 8.863883 8.517266 5.284334 5.202043 37 H 9.093742 8.522309 9.255474 5.683281 6.805683 38 H 11.009841 9.281944 10.905783 7.064998 8.938925 39 H 9.467035 7.469992 9.522406 5.036760 8.088367 40 H 7.143060 6.522894 7.582623 2.782095 5.628247 41 H 3.371854 5.124214 4.131597 3.185920 4.516425 42 H 3.388285 7.770967 4.647656 6.937098 6.028658 43 H 2.134573 7.861047 3.941254 6.556686 4.534349 44 H 2.800195 5.165191 2.693359 3.631607 2.579422 45 H 4.099315 4.605136 3.798214 2.526676 3.094748 46 H 4.288232 7.320807 6.178262 2.622833 3.062951 47 H 4.441882 8.546471 6.759162 3.892468 2.514695 48 H 3.111373 7.776525 5.647429 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304476 0.000000 38 H 4.709017 2.464095 0.000000 39 H 6.294616 4.960210 4.302440 0.000000 40 H 4.753939 4.298274 4.959765 2.479107 0.000000 41 H 8.256801 8.866058 10.171233 7.448361 5.535001 42 H 11.070795 12.231093 13.937440 11.670290 9.564897 43 H 9.656351 11.097763 13.092249 11.580594 9.260355 44 H 5.955222 7.009416 8.973286 8.261366 6.070354 45 H 4.829209 5.475350 7.278114 6.601148 4.538533 46 H 5.804306 6.860682 8.437844 6.352999 4.008966 47 H 5.388534 6.968581 8.867193 7.527329 5.132955 48 H 6.710725 8.105305 9.917949 8.070469 5.680423 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485552 5.967395 4.507339 0.000000 45 H 4.552386 7.169373 6.067001 1.778024 0.000000 46 H 3.522391 6.479082 6.126364 4.755357 4.377983 47 H 4.895798 6.910307 6.019846 4.914843 4.848755 48 H 3.518341 5.183177 4.621493 4.442043 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866431897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000044 0.000015 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1698. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1698. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2773 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000068 -0.000003004 -0.000001234 2 9 -0.000000930 -0.000001311 -0.000000243 3 9 0.000000974 0.000002814 0.000000885 4 8 0.000000363 0.000000763 0.000000191 5 7 -0.000001670 0.000000388 0.000000965 6 7 -0.000002297 0.000001534 0.000000891 7 7 -0.000002579 0.000002140 0.000001640 8 7 0.000000601 -0.000000753 -0.000000347 9 7 0.000001313 0.000001346 0.000000186 10 6 -0.000002666 0.000002161 0.000001634 11 6 -0.000002656 0.000001286 0.000001399 12 6 -0.000001422 -0.000000203 0.000000319 13 6 -0.000000071 0.000000072 -0.000000003 14 6 0.000000455 -0.000001153 -0.000000634 15 6 0.000001898 -0.000000838 -0.000000829 16 6 0.000000635 -0.000001574 -0.000000692 17 6 0.000000186 -0.000002679 -0.000001139 18 6 0.000000484 -0.000001424 -0.000000877 19 6 0.000001109 0.000000745 -0.000000009 20 6 0.000000630 -0.000000910 -0.000000527 21 6 0.000000182 -0.000001446 -0.000000656 22 6 0.000000487 -0.000000882 -0.000000460 23 6 0.000000986 0.000000261 -0.000000224 24 6 0.000001429 0.000000728 0.000000081 25 6 0.000001115 0.000000256 -0.000000238 26 6 -0.000000118 0.000000327 0.000000281 27 6 0.000000582 0.000001413 0.000000317 28 6 0.000000504 0.000001789 0.000000618 29 6 0.000000044 0.000001129 0.000000490 30 6 -0.000000378 0.000000086 0.000000073 31 6 -0.000000605 -0.000000228 0.000000065 32 1 -0.000002761 0.000002911 0.000001906 33 1 -0.000002661 0.000000802 0.000000907 34 1 0.000000480 0.000000568 0.000000109 35 1 0.000000101 -0.000001675 -0.000000757 36 1 0.000000045 -0.000003229 -0.000001349 37 1 -0.000000270 -0.000002234 -0.000000854 38 1 0.000000067 -0.000001240 -0.000000531 39 1 0.000001805 0.000001619 0.000000151 40 1 0.000001500 0.000000589 -0.000000182 41 1 0.000000851 0.000001948 0.000000572 42 1 0.000000092 0.000001450 0.000000581 43 1 -0.000000783 -0.000000476 0.000000032 44 1 -0.000001842 -0.000000859 0.000000065 45 1 -0.000001453 -0.000000573 0.000000157 46 1 0.000002206 -0.000000215 -0.000000686 47 1 0.000002206 -0.000001628 -0.000001267 48 1 0.000001899 -0.000000588 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000001232 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 0.000000091 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 1.82D-12 DEPred=-1.65D-11 R=-1.11D-01 Trust test=-1.11D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.99992005D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31065 0.68935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 -0.00000 0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 -0.00000 -0.00000 0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 -0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 -0.00000 0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 0.00000 2.92932 R19 2.06206 0.00000 -0.00000 0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.144186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962978 7.948279 6.665634 2 9 0 -2.010524 10.803503 2.889475 3 9 0 2.351573 9.527645 -0.056476 4 8 0 1.107000 8.410722 4.443498 5 7 0 1.133769 11.171678 5.057074 6 7 0 2.183356 10.902674 5.859232 7 7 0 2.699776 12.557986 4.411460 8 7 0 -0.483235 7.355965 6.490839 9 7 0 3.712855 4.223814 12.038469 10 6 0 3.095164 11.758117 5.437198 11 6 0 1.460192 12.154665 4.198918 12 6 0 -0.086811 10.393292 5.138231 13 6 0 -0.044898 9.172973 4.183260 14 6 0 -1.330336 8.308392 4.366553 15 6 0 -1.303951 7.079814 3.447383 16 6 0 -1.463459 7.861269 5.799181 17 6 0 -2.194628 7.256384 8.036299 18 6 0 -0.876047 7.013171 7.769881 19 6 0 2.938090 4.697240 11.319826 20 6 0 0.107403 6.424093 8.696799 21 6 0 -0.143060 6.371271 10.074287 22 6 0 0.779552 5.802821 10.938208 23 6 0 1.975707 5.284911 10.427240 24 6 0 2.242349 5.339698 9.054894 25 6 0 1.310084 5.907240 8.199058 26 6 0 0.061689 9.664240 2.744581 27 6 0 1.175931 9.352363 1.966549 28 6 0 1.266813 9.841261 0.672423 29 6 0 0.287966 10.639864 0.103566 30 6 0 -0.828559 10.957013 0.870750 31 6 0 -0.919291 10.467360 2.162877 32 1 0 4.076028 11.811277 5.887866 33 1 0 0.771428 12.538895 3.458887 34 1 0 0.972239 7.973958 5.304229 35 1 0 -2.195432 8.928862 4.119160 36 1 0 -2.751111 7.052090 8.938932 37 1 0 -1.057165 6.791630 10.479493 38 1 0 0.584289 5.765070 12.003819 39 1 0 3.171279 4.936989 8.667242 40 1 0 1.505702 5.947123 7.133797 41 1 0 1.965933 8.735288 2.374547 42 1 0 0.401509 11.001140 -0.911378 43 1 0 -1.627577 11.577919 0.483176 44 1 0 -0.935358 11.038204 4.904217 45 1 0 -0.170920 10.053441 6.171989 46 1 0 -0.416221 6.479061 3.655961 47 1 0 -2.191994 6.465914 3.611651 48 1 0 -1.283483 7.386430 2.399207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828960 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660092 4.226031 4.800651 0.000000 5 N 5.455374 3.836745 5.507657 2.828440 0.000000 6 N 5.988614 5.139836 6.075740 3.061483 1.348130 7 N 7.641825 5.251816 5.409868 4.442721 2.188846 8 N 2.555487 5.214207 7.457860 2.798743 4.385208 9 N 9.343754 12.639361 13.276724 9.055620 10.181570 10 C 7.261199 5.785346 5.975649 4.018120 2.082180 11 C 6.583526 3.947929 5.079781 3.768511 1.345083 12 C 4.072271 2.987615 5.803451 2.416283 1.449926 13 C 4.022095 2.862899 4.883056 1.405567 2.479441 14 C 2.842706 2.978254 5.882705 2.440696 3.840188 15 C 3.723405 3.830975 5.624212 2.928522 5.027618 16 C 1.734033 4.174016 7.184706 2.957538 4.272602 17 C 1.716917 6.253459 9.556128 5.014126 5.939995 18 C 2.539502 6.282675 8.831306 4.117091 5.356478 19 C 8.188612 11.525886 12.373240 8.026626 9.186729 20 C 3.984472 7.575609 9.554484 4.799631 6.069645 21 C 4.696574 8.646017 10.900378 6.117825 7.060214 22 C 6.071607 9.877927 11.714464 7.006399 7.971063 23 C 6.755281 10.156909 11.315935 6.806652 8.012588 24 C 6.293543 9.271056 10.028354 5.655544 7.157060 25 C 4.977579 7.949308 9.074463 4.518063 6.133307 26 C 5.240973 2.369173 3.620518 2.355908 2.961309 27 C 6.417431 3.620924 2.346378 2.650796 3.586507 28 C 7.575823 4.072120 1.344007 4.036458 4.583981 29 C 7.802179 3.615401 2.349706 4.947211 5.053261 30 C 6.869418 2.344325 3.607781 4.795260 4.628404 31 C 5.549527 1.353413 4.062899 3.679246 3.617665 32 H 8.066925 6.859450 6.597266 4.739737 3.123490 33 H 6.730734 3.327923 4.891039 4.257215 2.134192 34 H 4.164134 4.768043 5.749232 0.974567 3.211323 35 H 2.834643 2.249577 6.202397 3.358529 4.122316 36 H 2.452738 7.156640 10.634055 6.077814 6.865284 37 H 4.417633 8.637846 11.406661 6.613493 7.306684 38 H 6.770947 10.732667 12.756606 8.026902 8.819899 39 H 7.120633 9.728806 9.891881 5.845347 7.487063 40 H 4.918629 7.345920 8.076860 3.669604 5.634456 41 H 6.582324 4.511638 2.585811 2.263553 3.718125 42 H 8.834639 4.505935 2.589361 5.990215 6.015622 43 H 7.292487 2.556686 4.508712 5.761354 5.358228 44 H 4.094078 2.295702 6.139559 3.359636 2.079054 45 H 3.531428 3.836878 6.740416 2.705418 2.048341 46 H 4.207459 4.672270 5.544072 2.582969 5.136754 47 H 3.481183 4.401040 6.593433 3.918878 5.940890 48 H 4.619392 3.527795 4.881477 3.307976 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482051 6.443323 0.000000 9 N 9.226565 11.342663 7.628482 0.000000 10 C 1.319579 1.359508 5.770099 10.036136 0.000000 11 C 2.201611 1.320761 5.661920 11.376794 2.088952 12 C 2.435769 3.602661 3.348441 10.005659 3.475211 13 C 3.281138 4.363901 2.969609 10.015946 4.256209 14 C 4.615672 5.856866 2.477355 10.048674 5.712437 15 C 5.708992 6.853441 3.164247 10.350451 6.722953 16 C 4.749002 6.427866 1.301753 8.885607 6.008120 17 C 6.099328 8.074753 2.308079 7.753205 7.416389 18 C 5.304598 7.403410 1.381215 6.859984 6.612596 19 C 8.300309 10.467743 6.487943 1.157946 9.191625 20 C 5.693773 7.918912 2.466475 5.385840 6.928457 21 C 6.611544 8.855776 3.731814 4.830907 7.810684 22 C 7.333155 9.587386 4.877088 3.508290 8.431413 23 C 7.243554 9.466336 5.082413 2.596086 8.249612 24 C 6.415796 8.595022 4.250708 3.508462 7.416948 25 C 5.584958 7.778790 2.869287 4.832008 6.711716 26 C 3.966894 4.255792 4.433907 11.371262 4.564699 27 C 4.309450 4.309956 5.216094 11.583677 4.638590 28 C 5.373048 4.838841 6.564551 12.912236 5.451631 29 C 6.065416 5.296600 7.223295 13.976317 6.130129 30 C 5.827482 5.248704 6.683726 13.808633 6.073699 31 C 4.845509 4.745997 5.348101 12.568451 5.338827 32 H 2.099663 2.152073 6.403144 9.774016 1.080750 33 H 3.229925 2.150880 6.134303 12.304543 3.150092 34 H 3.217486 4.979432 1.976958 8.180741 4.341008 35 H 5.108578 6.100742 3.321217 10.943527 6.142663 36 H 6.975709 8.973576 3.350934 7.706434 8.281773 37 H 6.982010 9.175319 4.069057 5.637124 8.205642 38 H 8.167493 10.404947 5.836395 3.487778 9.238053 39 H 6.667107 8.741487 4.893225 3.488136 7.547632 40 H 5.161514 7.248479 2.520735 5.647753 6.258793 41 H 4.109486 4.393241 4.984458 10.807244 4.448875 42 H 7.001845 6.003199 8.298366 14.986516 6.937809 43 H 6.624285 5.926038 7.431448 14.701287 6.846830 44 H 3.264476 3.970736 4.034931 10.905931 4.128856 45 H 2.522227 4.196797 2.734152 9.136949 3.756746 46 H 5.583956 6.872667 2.968162 9.612587 6.585670 47 H 6.624210 7.853818 3.464358 10.531169 7.700265 48 H 6.029488 6.830850 4.169266 11.308444 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956883 2.518746 1.506673 2.483358 17 C 7.216396 4.762550 4.810464 3.914174 4.677888 18 C 6.681673 4.355880 4.268418 3.669689 4.344138 19 C 10.416559 8.933485 8.936496 8.922325 9.254563 20 C 7.409482 5.334385 5.286924 4.936467 5.475241 21 C 8.398692 6.367454 6.524060 6.143312 6.765024 22 C 9.285862 7.447332 7.593877 7.342763 7.879351 23 C 9.287157 7.636960 7.628050 7.536796 7.918096 24 C 8.404525 6.804708 6.607443 6.599830 6.859185 25 C 7.419837 5.607552 5.350478 5.236931 5.548561 26 C 3.205172 2.506618 1.523976 2.531176 3.006353 27 C 3.594047 3.568980 2.537009 3.623709 3.675209 28 C 4.222014 4.698987 3.806990 4.768801 4.683462 29 C 4.521133 5.054612 4.348157 5.121300 5.137048 30 C 4.213011 4.367993 3.843130 4.414477 4.679498 31 C 3.557302 3.090508 2.553811 3.112281 3.643266 32 H 3.132580 4.461150 5.181540 6.619167 7.568809 33 H 1.081515 2.856638 3.538437 4.810242 5.840282 34 H 4.351796 2.646190 1.931004 2.508572 3.070572 35 H 4.876039 2.762127 2.165293 1.092967 2.159861 36 H 8.138740 5.719043 5.868402 4.950106 5.679098 37 H 8.633936 6.514801 6.807203 6.304223 7.042338 38 H 10.124753 8.307053 8.553994 8.274184 8.860396 39 H 8.659595 7.269134 6.956540 7.080030 7.201828 40 H 6.866526 5.127066 4.638549 4.612629 4.771456 41 H 3.908484 3.821085 2.739791 3.875012 3.818863 42 H 5.344768 6.099647 5.431097 6.173065 6.106078 43 H 4.865562 5.044485 4.688204 5.085152 5.396684 44 H 2.735433 1.091195 2.189015 2.810154 4.234038 45 H 3.311900 1.091434 2.178565 2.765690 4.189236 46 H 6.002350 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710260 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155741 3.758948 2.487257 3.722055 1.400473 26 C 3.861005 6.236267 5.758572 10.318896 6.777134 27 C 4.886595 7.252287 6.584914 10.595243 7.417061 28 C 6.136644 8.537554 7.934976 11.942417 8.798402 29 C 6.574808 8.974378 8.560386 12.966974 9.573347 30 C 5.854585 8.179602 7.946958 12.749729 9.092328 31 C 4.506721 6.814246 6.585726 11.490143 7.752048 32 H 6.804142 8.042632 7.147506 9.022783 7.256847 33 H 5.687872 7.593097 7.199477 11.312840 8.078827 34 H 2.488031 4.243603 3.227802 7.126630 3.828779 35 H 2.120851 4.259245 4.328789 9.803533 5.703656 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818145 2.734778 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673665 3.405601 39 H 6.185304 5.879680 4.636447 2.673585 3.405832 40 H 3.776384 4.027545 2.685850 4.597475 2.150748 41 H 4.924709 7.180033 6.336574 9.862502 6.983311 42 H 7.639927 10.041118 9.638479 13.991988 10.646732 43 H 6.488476 8.720486 8.631210 13.624318 9.850669 44 H 3.342570 5.069306 4.941299 9.816897 6.063089 45 H 2.572016 3.923592 3.506238 8.053264 4.429932 46 H 2.756918 4.791067 4.173853 8.553427 5.068259 47 H 2.695008 4.494704 4.395689 9.426661 5.581014 48 H 3.437686 5.711734 5.399024 10.228923 6.520761 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038044 9.086332 9.047942 7.954683 6.739797 27 C 8.738539 9.656451 9.421630 8.214826 7.122573 28 C 10.120455 11.042318 10.789779 9.564599 8.492858 29 C 10.854581 11.875526 11.751691 10.584783 9.432891 30 C 10.305534 11.423898 11.461377 10.390616 9.153038 31 C 8.942644 10.082184 10.175387 9.153621 7.886716 32 H 8.057324 8.513181 8.222573 7.434633 6.917348 33 H 9.090621 10.065536 10.130574 9.236197 8.169346 34 H 5.154216 6.040917 5.872237 4.756047 3.572883 35 H 6.798311 8.069826 8.394561 7.545691 6.169636 36 H 2.924804 4.245393 5.261254 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326009 9.129248 8.760769 7.498898 6.507912 42 H 11.933862 12.945197 12.795219 11.608926 10.477278 43 H 11.013735 12.184159 12.307315 11.285657 10.016051 44 H 7.009823 8.170631 8.489904 7.732975 6.498060 45 H 5.365359 6.456626 6.741962 6.029459 4.846995 46 H 6.425040 7.410688 7.279941 6.124917 4.893550 47 H 6.780321 7.933992 8.075690 7.110601 5.798360 48 H 7.825469 8.926280 8.915606 7.805048 6.523256 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532172 5.462010 6.242876 7.012827 7.067970 33 H 3.045916 3.541847 3.909861 3.885644 3.429397 34 H 3.199681 3.616850 5.002722 5.884062 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287329 8.326286 9.605121 10.008586 9.167344 37 H 8.326619 9.165931 10.529945 11.148010 10.475238 38 H 10.060325 10.675463 12.061580 12.863415 12.365179 39 H 8.191115 8.268993 9.570581 10.685168 10.631307 40 H 5.930207 6.197166 7.547896 8.539839 8.353055 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991177 4.918365 4.970055 4.035698 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347294 3.693904 4.799843 5.516128 5.289563 47 H 4.007516 4.730842 5.656445 5.989885 5.435206 48 H 2.667806 3.178176 3.938526 4.280683 3.910524 31 32 33 34 35 31 C 0.000000 32 H 6.374548 0.000000 33 H 2.971435 4.165303 0.000000 34 H 4.434302 4.969824 4.927907 0.000000 35 H 2.796883 7.125156 4.719169 3.514309 0.000000 36 H 7.806059 8.863898 8.517289 5.284339 5.202043 37 H 9.093740 8.522297 9.255469 5.683285 6.805678 38 H 11.009834 9.281904 10.905760 7.064998 8.938920 39 H 9.467024 7.469895 9.522354 5.036746 8.088367 40 H 7.143052 6.522823 7.582584 2.782079 5.628250 41 H 3.371854 5.124219 4.131593 3.185921 4.516426 42 H 3.388285 7.770979 4.647659 6.937098 6.028660 43 H 2.134573 7.861058 3.941263 6.556686 4.534351 44 H 2.800191 5.165191 2.693357 3.631603 2.579424 45 H 4.099313 4.605136 3.798213 2.526672 3.094743 46 H 4.288229 7.320807 6.178263 2.622847 3.062951 47 H 4.441879 8.546471 6.759165 3.892479 2.514694 48 H 3.111369 7.776527 5.647431 3.724598 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304479 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753938 4.298274 4.959764 2.479107 0.000000 41 H 8.256804 8.866063 10.171236 7.448352 5.534993 42 H 11.070800 12.231092 13.937437 11.670283 9.564892 43 H 9.656358 11.097760 13.092241 11.580583 9.260349 44 H 5.955249 7.009417 8.973273 8.261335 6.070331 45 H 4.829231 5.475347 7.278098 6.601111 4.538501 46 H 5.804296 6.860692 8.437864 6.353037 4.009001 47 H 5.388519 6.968585 8.867211 7.527371 5.132993 48 H 6.710717 8.105309 9.917962 8.070498 5.680449 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485549 5.967389 4.507334 0.000000 45 H 4.552388 7.169372 6.066998 1.778024 0.000000 46 H 3.522391 6.479079 6.126361 4.755359 4.377986 47 H 4.895799 6.910305 6.019843 4.914845 4.848755 48 H 3.518343 5.183174 4.621488 4.442040 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358661 0.0722458 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8870045349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000032 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 949. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1363 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 949. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2951 2747. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000205 -0.000002815 -0.000001178 2 9 -0.000000994 -0.000001331 -0.000000292 3 9 0.000001019 0.000002835 0.000000885 4 8 0.000000450 0.000000878 0.000000255 5 7 -0.000002110 0.000000717 0.000000774 6 7 -0.000001950 0.000001389 0.000001262 7 7 -0.000002950 0.000002017 0.000001726 8 7 0.000000569 -0.000001034 -0.000000711 9 7 0.000001248 0.000001203 0.000000122 10 6 -0.000002576 0.000002348 0.000001511 11 6 -0.000002352 0.000001247 0.000001106 12 6 -0.000001404 -0.000000329 0.000000247 13 6 -0.000000141 -0.000000051 -0.000000020 14 6 0.000000496 -0.000001128 -0.000000538 15 6 0.000001799 -0.000000857 -0.000000855 16 6 0.000000337 -0.000001451 -0.000000784 17 6 0.000000133 -0.000002485 -0.000001084 18 6 0.000000412 -0.000001496 -0.000000584 19 6 0.000001248 0.000000813 0.000000116 20 6 0.000000661 -0.000000885 -0.000000517 21 6 0.000000231 -0.000001347 -0.000000601 22 6 0.000000337 -0.000000798 -0.000000447 23 6 0.000000928 0.000000222 -0.000000206 24 6 0.000001358 0.000000699 -0.000000121 25 6 0.000001216 0.000000165 -0.000000265 26 6 -0.000000017 0.000000399 0.000000132 27 6 0.000000470 0.000001468 0.000000491 28 6 0.000000521 0.000001784 0.000000597 29 6 0.000000050 0.000001132 0.000000424 30 6 -0.000000488 0.000000044 0.000000171 31 6 -0.000000447 -0.000000301 0.000000035 32 1 -0.000002809 0.000002899 0.000001952 33 1 -0.000002562 0.000000764 0.000001023 34 1 0.000000492 0.000000534 0.000000088 35 1 0.000000139 -0.000001754 -0.000000732 36 1 0.000000059 -0.000003201 -0.000001314 37 1 -0.000000231 -0.000002176 -0.000000833 38 1 0.000000081 -0.000001217 -0.000000511 39 1 0.000001810 0.000001527 0.000000139 40 1 0.000001508 0.000000558 -0.000000190 41 1 0.000000851 0.000002004 0.000000584 42 1 0.000000096 0.000001438 0.000000552 43 1 -0.000000833 -0.000000504 0.000000013 44 1 -0.000001833 -0.000000893 0.000000135 45 1 -0.000001449 -0.000000557 0.000000194 46 1 0.000002237 -0.000000212 -0.000000693 47 1 0.000002269 -0.000001618 -0.000001279 48 1 0.000001913 -0.000000643 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003201 RMS 0.000001225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000099 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= 4.05D-11 DEPred=-4.14D-11 R=-9.77D-01 Trust test=-9.77D-01 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.49054936D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48385 0.51615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 -0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 0.00000 2.55758 R4 2.53981 0.00000 -0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 -0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 -0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 0.00000 2.45996 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 -0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 -0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 -0.00000 0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 -0.00000 0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 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-0.00019 D98 -3.13383 0.00000 0.00000 -0.00000 0.00000 -3.13383 D99 3.13784 -0.00000 0.00000 -0.00000 0.00000 3.13784 D100 0.00420 0.00000 -0.00000 0.00000 0.00000 0.00420 D101 -3.11103 0.00000 -0.00000 0.00000 -0.00000 -3.11103 D102 0.02611 -0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 -0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D109 3.14025 -0.00000 -0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 -0.00000 0.00000 -3.13627 D113 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 -0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 -0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 -0.00000 0.00000 0.00000 3.13979 D117 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.650621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962970 7.948302 6.665643 2 9 0 -2.010526 10.803497 2.889469 3 9 0 2.351580 9.527645 -0.056473 4 8 0 1.107003 8.410730 4.443503 5 7 0 1.133761 11.171688 5.057072 6 7 0 2.183348 10.902691 5.859233 7 7 0 2.699765 12.557999 4.411456 8 7 0 -0.483234 7.355963 6.490840 9 7 0 3.712847 4.223784 12.038460 10 6 0 3.095154 11.758135 5.437197 11 6 0 1.460183 12.154674 4.198913 12 6 0 -0.086816 10.393298 5.138229 13 6 0 -0.044897 9.172976 4.183261 14 6 0 -1.330332 8.308391 4.366554 15 6 0 -1.303941 7.079810 3.447389 16 6 0 -1.463456 7.861273 5.799183 17 6 0 -2.194621 7.256405 8.036308 18 6 0 -0.876043 7.013178 7.769884 19 6 0 2.938084 4.697216 11.319820 20 6 0 0.107404 6.424093 8.696801 21 6 0 -0.143055 6.371274 10.074289 22 6 0 0.779555 5.802816 10.938208 23 6 0 1.975704 5.284896 10.427237 24 6 0 2.242341 5.339679 9.054889 25 6 0 1.310080 5.907229 8.199056 26 6 0 0.061690 9.664239 2.744580 27 6 0 1.175935 9.352364 1.966551 28 6 0 1.266817 9.841259 0.672424 29 6 0 0.287969 10.639856 0.103563 30 6 0 -0.828559 10.957004 0.870744 31 6 0 -0.919291 10.467355 2.162873 32 1 0 4.076016 11.811299 5.887867 33 1 0 0.771418 12.538899 3.458880 34 1 0 0.972240 7.973963 5.304233 35 1 0 -2.195430 8.928857 4.119157 36 1 0 -2.751102 7.052120 8.938943 37 1 0 -1.057155 6.791641 10.479497 38 1 0 0.584294 5.765068 12.003820 39 1 0 3.171268 4.936962 8.667236 40 1 0 1.505694 5.947108 7.133794 41 1 0 1.965939 8.735293 2.374552 42 1 0 0.401512 11.001130 -0.911381 43 1 0 -1.627579 11.577906 0.483168 44 1 0 -0.935365 11.038206 4.904212 45 1 0 -0.170925 10.053449 6.171987 46 1 0 -0.416208 6.479061 3.655971 47 1 0 -2.191982 6.465907 3.611657 48 1 0 -1.283472 7.386422 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828952 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660089 4.226031 4.800651 0.000000 5 N 5.455358 3.836745 5.507659 2.828440 0.000000 6 N 5.988598 5.139836 6.075741 3.061483 1.348130 7 N 7.641809 5.251815 5.409868 4.442720 2.188846 8 N 2.555487 5.214210 7.457860 2.798745 4.385217 9 N 9.343754 12.639370 13.276724 9.055623 10.181593 10 C 7.261182 5.785345 5.975650 4.018120 2.082180 11 C 6.583510 3.947929 5.079781 3.768511 1.345083 12 C 4.072255 2.987615 5.803451 2.416283 1.449926 13 C 4.022089 2.862899 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840188 15 C 3.723414 3.830976 5.624213 2.928522 5.027618 16 C 1.734033 4.174015 7.184706 2.957538 4.272600 17 C 1.716917 6.253455 9.556127 5.014123 5.939984 18 C 2.539502 6.282676 8.831306 4.117091 5.356480 19 C 8.188612 11.525893 12.373240 8.026629 9.186750 20 C 3.984472 7.575613 9.554483 4.799631 6.069654 21 C 4.696574 8.646021 10.900376 6.117824 7.060219 22 C 6.071607 9.877933 11.714462 7.006399 7.971073 23 C 6.755281 10.156916 11.315934 6.806655 8.012607 24 C 6.293543 9.271062 10.028355 5.655549 7.157082 25 C 4.977579 7.949313 9.074464 4.518068 6.133326 26 C 5.240968 2.369173 3.620518 2.355908 2.961310 27 C 6.417429 3.620924 2.346378 2.650796 3.586508 28 C 7.575821 4.072120 1.344007 4.036458 4.583981 29 C 7.802176 3.615401 2.349706 4.947211 5.053262 30 C 6.869414 2.344325 3.607781 4.795260 4.628405 31 C 5.549522 1.353413 4.062899 3.679246 3.617665 32 H 8.066909 6.859450 6.597267 4.739736 3.123490 33 H 6.730718 3.327922 4.891039 4.257215 2.134192 34 H 4.164130 4.768044 5.749232 0.974567 3.211328 35 H 2.834642 2.249577 6.202397 3.358529 4.122316 36 H 2.452738 7.156635 10.634054 6.077810 6.865270 37 H 4.417633 8.637849 11.406658 6.613490 7.306683 38 H 6.770948 10.732672 12.756604 8.026901 8.819907 39 H 7.120633 9.728813 9.891883 5.845354 7.487091 40 H 4.918628 7.345925 8.076862 3.669612 5.634478 41 H 6.582322 4.511638 2.585811 2.263553 3.718126 42 H 8.834636 4.505935 2.589361 5.990215 6.015622 43 H 7.292482 2.556686 4.508712 5.761354 5.358228 44 H 4.094060 2.295702 6.139560 3.359636 2.079055 45 H 3.531410 3.836878 6.740417 2.705417 2.048341 46 H 4.207468 4.672271 5.544073 2.582968 5.136754 47 H 3.481199 4.401041 6.593434 3.918878 5.940889 48 H 4.619400 3.527797 4.881477 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482061 6.443330 0.000000 9 N 9.226593 11.342693 7.628482 0.000000 10 C 1.319579 1.359508 5.770107 10.036168 0.000000 11 C 2.201611 1.320761 5.661928 11.376819 2.088952 12 C 2.435769 3.602661 3.348449 10.005675 3.475211 13 C 3.281139 4.363900 2.969612 10.015952 4.256209 14 C 4.615672 5.856865 2.477354 10.048673 5.712437 15 C 5.708993 6.853440 3.164240 10.350438 6.722953 16 C 4.749000 6.427864 1.301753 8.885607 6.008118 17 C 6.099317 8.074743 2.308079 7.753205 7.416378 18 C 5.304600 7.403411 1.381215 6.859984 6.612598 19 C 8.300335 10.467770 6.487943 1.157946 9.191654 20 C 5.693784 7.918922 2.466475 5.385840 6.928468 21 C 6.611549 8.855782 3.731815 4.830907 7.810690 22 C 7.333167 9.587398 4.877088 3.508290 8.431426 23 C 7.243576 9.466358 5.082413 2.596086 8.249636 24 C 6.415824 8.595049 4.250707 3.508462 7.416978 25 C 5.584981 7.778811 2.869287 4.832008 6.711740 26 C 3.966895 4.255791 4.433908 11.371267 4.564699 27 C 4.309451 4.309956 5.216095 11.583679 4.638590 28 C 5.373049 4.838841 6.564552 12.912238 5.451632 29 C 6.065416 5.296600 7.223296 13.976321 6.130129 30 C 5.827483 5.248704 6.683728 13.808639 6.073699 31 C 4.845510 4.745997 5.348103 12.568457 5.338827 32 H 2.099663 2.152073 6.403153 9.774052 1.080750 33 H 3.229925 2.150880 6.134310 12.304566 3.150092 34 H 3.217492 4.979436 1.976958 8.180745 4.341013 35 H 5.108579 6.100741 3.321218 10.943528 6.142663 36 H 6.975694 8.973561 3.350934 7.706434 8.281758 37 H 6.982008 9.175318 4.069058 5.637124 8.205639 38 H 8.167502 10.404957 5.836396 3.487778 9.238063 39 H 6.667142 8.741521 4.893224 3.488135 7.547671 40 H 5.161543 7.248504 2.520733 5.647753 6.258822 41 H 4.109487 4.393241 4.984458 10.807244 4.448875 42 H 7.001846 6.003199 8.298367 14.986519 6.937810 43 H 6.624285 5.926038 7.431450 14.701294 6.846830 44 H 3.264476 3.970737 4.034938 10.905949 4.128856 45 H 2.522227 4.196797 2.734161 9.136968 3.756746 46 H 5.583955 6.872666 2.968152 9.612570 6.585670 47 H 6.624210 7.853818 3.464348 10.531151 7.700264 48 H 6.029489 6.830850 4.169260 11.308431 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340064 1.550131 0.000000 14 C 4.754889 2.547283 1.559951 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435238 2.956882 2.518745 1.506673 2.483358 17 C 7.216386 4.762542 4.810460 3.914174 4.677892 18 C 6.681674 4.355882 4.268419 3.669688 4.344134 19 C 10.416582 8.933501 8.936502 8.922324 9.254551 20 C 7.409491 5.334393 5.286926 4.936466 5.475234 21 C 8.398698 6.367459 6.524061 6.143312 6.765019 22 C 9.285874 7.447341 7.593879 7.342763 7.879343 23 C 9.287176 7.636974 7.628055 7.536795 7.918085 24 C 8.404548 6.804724 6.607449 6.599829 6.859172 25 C 7.419855 5.607566 5.350484 5.236929 5.548549 26 C 3.205172 2.506618 1.523976 2.531176 3.006354 27 C 3.594047 3.568980 2.537009 3.623709 3.675210 28 C 4.222014 4.698987 3.806990 4.768801 4.683463 29 C 4.521133 5.054612 4.348157 5.121300 5.137049 30 C 4.213011 4.367994 3.843130 4.414477 4.679499 31 C 3.557302 3.090508 2.553811 3.112281 3.643267 32 H 3.132580 4.461150 5.181540 6.619167 7.568809 33 H 1.081515 2.856638 3.538437 4.810242 5.840282 34 H 4.351800 2.646193 1.931004 2.508570 3.070567 35 H 4.876039 2.762127 2.165293 1.092967 2.159861 36 H 8.138726 5.719032 5.868397 4.950106 5.679103 37 H 8.633936 6.514802 6.807203 6.304223 7.042336 38 H 10.124763 8.307060 8.553996 8.274184 8.860389 39 H 8.659624 7.269154 6.956548 7.080028 7.201812 40 H 6.866547 5.127082 4.638556 4.612627 4.771441 41 H 3.908484 3.821085 2.739791 3.875013 3.818863 42 H 5.344769 6.099648 5.431097 6.173065 6.106079 43 H 4.865562 5.044486 4.688204 5.085152 5.396685 44 H 2.735434 1.091195 2.189015 2.810154 4.234038 45 H 3.311900 1.091434 2.178565 2.765690 4.189235 46 H 6.002350 4.198433 2.770033 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402234 3.774156 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487257 3.722055 1.400474 26 C 3.861005 6.236264 5.758572 10.318900 6.777135 27 C 4.886595 7.252285 6.584914 10.595245 7.417061 28 C 6.136644 8.537553 7.934976 11.942418 8.798402 29 C 6.574808 8.974376 8.560385 12.966977 9.573348 30 C 5.854584 8.179600 7.946959 12.749734 9.092330 31 C 4.506721 6.814243 6.585726 11.490149 7.752050 32 H 6.804140 8.042621 7.147507 9.022815 7.256858 33 H 5.687870 7.593087 7.199478 11.312860 8.078835 34 H 2.488029 4.243599 3.227801 7.126633 3.828780 35 H 2.120851 4.259245 4.328789 9.803535 5.703657 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818146 2.734778 2.724680 4.588539 2.160855 38 H 6.861842 5.068295 4.649363 2.673666 3.405601 39 H 6.185303 5.879681 4.636447 2.673585 3.405832 40 H 3.776382 4.027545 2.685850 4.597475 2.150748 41 H 4.924709 7.180031 6.336573 9.862502 6.983310 42 H 7.639927 10.041116 9.638479 13.991991 10.646733 43 H 6.488476 8.720483 8.631210 13.624324 9.850671 44 H 3.342567 5.069296 4.941300 9.816913 6.063096 45 H 2.572013 3.923581 3.506239 8.053282 4.429940 46 H 2.756918 4.791071 4.173849 8.553411 5.068250 47 H 2.695008 4.494711 4.395686 9.426644 5.581004 48 H 3.437686 5.711738 5.399022 10.228911 6.520755 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086333 9.047945 7.954688 6.739800 27 C 8.738538 9.656451 9.421632 8.214829 7.122575 28 C 10.120454 11.042317 10.789780 9.564601 8.492859 29 C 10.854582 11.875527 11.751693 10.584786 9.432893 30 C 10.305536 11.423901 11.461381 10.390621 9.153041 31 C 8.942646 10.082188 10.175392 9.153626 7.886720 32 H 8.057330 8.513194 8.222599 7.434667 6.917374 33 H 9.090627 10.065547 10.130591 9.236217 8.169362 34 H 5.154215 6.040918 5.872239 4.756052 3.572888 35 H 6.798314 8.069828 8.394563 7.545692 6.169636 36 H 2.924803 4.245393 5.261255 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326007 9.129246 8.760769 7.498900 6.507914 42 H 11.933862 12.945198 12.795221 11.608929 10.477280 43 H 11.013738 12.184163 12.307320 11.285662 10.016054 44 H 7.009829 8.170640 8.489918 7.732991 6.498072 45 H 5.365365 6.456636 6.741978 6.029478 4.847012 46 H 6.425032 7.410677 7.279926 6.124900 4.893535 47 H 6.780314 7.933982 8.075675 7.110583 5.798343 48 H 7.825464 8.926273 8.915595 7.805035 6.523245 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532172 5.462010 6.242876 7.012827 7.067970 33 H 3.045916 3.541847 3.909861 3.885644 3.429397 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287325 8.326284 9.605119 10.008583 9.167340 37 H 8.326618 9.165929 10.529943 11.148010 10.475239 38 H 10.060327 10.675463 12.061580 12.863416 12.365182 39 H 8.191121 8.268997 9.570584 10.685172 10.631312 40 H 5.930212 6.197170 7.547899 8.539841 8.353059 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918366 4.970056 4.035699 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347294 3.693904 4.799844 5.516129 5.289564 47 H 4.007517 4.730842 5.656446 5.989886 5.435207 48 H 2.667807 3.178176 3.938527 4.280684 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374548 0.000000 33 H 2.971435 4.165303 0.000000 34 H 4.434302 4.969830 4.927910 0.000000 35 H 2.796883 7.125156 4.719169 3.514308 0.000000 36 H 7.806055 8.863882 8.517276 5.284335 5.202043 37 H 9.093741 8.522294 9.255470 5.683282 6.805681 38 H 11.009837 9.281914 10.905769 7.064997 8.938922 39 H 9.467030 7.469938 9.522378 5.036753 8.088367 40 H 7.143056 6.522854 7.582603 2.782087 5.628249 41 H 3.371854 5.124219 4.131593 3.185921 4.516426 42 H 3.388285 7.770980 4.647660 6.937098 6.028660 43 H 2.134573 7.861058 3.941263 6.556686 4.534350 44 H 2.800191 5.165191 2.693358 3.631606 2.579424 45 H 4.099313 4.605136 3.798214 2.526675 3.094743 46 H 4.288230 7.320806 6.178263 2.622840 3.062951 47 H 4.441881 8.546470 6.759165 3.892473 2.514695 48 H 3.111371 7.776527 5.647432 3.724593 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304477 0.000000 38 H 4.709017 2.464096 0.000000 39 H 6.294616 4.960210 4.302439 0.000000 40 H 4.753939 4.298274 4.959765 2.479107 0.000000 41 H 8.256802 8.866060 10.171233 7.448356 5.534997 42 H 11.070797 12.231092 13.937438 11.670286 9.564894 43 H 9.656354 11.097762 13.092245 11.580588 9.260352 44 H 5.955236 7.009419 8.973281 8.261353 6.070345 45 H 4.829217 5.475348 7.278107 6.601133 4.538519 46 H 5.804302 6.860687 8.437854 6.353017 4.008983 47 H 5.388528 6.968584 8.867202 7.527350 5.132973 48 H 6.710722 8.105307 9.917956 8.070483 5.680436 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967390 4.507335 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522391 6.479080 6.126362 4.755358 4.377984 47 H 4.895799 6.910306 6.019845 4.914845 4.848754 48 H 3.518342 5.183175 4.621490 4.442041 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868497007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000016 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1362 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1109 590. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000055 -0.000002938 -0.000001224 2 9 -0.000000984 -0.000001314 -0.000000270 3 9 0.000001013 0.000002807 0.000000857 4 8 0.000000392 0.000000813 0.000000218 5 7 -0.000001936 0.000000895 0.000000798 6 7 -0.000001983 0.000001265 0.000001101 7 7 -0.000002995 0.000002172 0.000001638 8 7 0.000000610 -0.000000809 -0.000000477 9 7 0.000001322 0.000001282 0.000000197 10 6 -0.000002571 0.000002177 0.000001668 11 6 -0.000002517 0.000001151 0.000001077 12 6 -0.000001484 -0.000000280 0.000000323 13 6 -0.000000053 0.000000022 -0.000000012 14 6 0.000000522 -0.000001108 -0.000000598 15 6 0.000001833 -0.000000876 -0.000000850 16 6 0.000000413 -0.000001515 -0.000000762 17 6 0.000000178 -0.000002626 -0.000001124 18 6 0.000000454 -0.000001490 -0.000000694 19 6 0.000001077 0.000000822 -0.000000056 20 6 0.000000625 -0.000000892 -0.000000552 21 6 0.000000207 -0.000001411 -0.000000635 22 6 0.000000438 -0.000000868 -0.000000447 23 6 0.000000981 0.000000233 -0.000000145 24 6 0.000001389 0.000000749 -0.000000023 25 6 0.000001173 0.000000203 -0.000000249 26 6 -0.000000009 0.000000390 0.000000167 27 6 0.000000439 0.000001442 0.000000460 28 6 0.000000493 0.000001783 0.000000632 29 6 0.000000054 0.000001137 0.000000448 30 6 -0.000000446 0.000000086 0.000000147 31 6 -0.000000434 -0.000000312 0.000000035 32 1 -0.000002758 0.000002896 0.000001940 33 1 -0.000002525 0.000000755 0.000001069 34 1 0.000000509 0.000000561 0.000000082 35 1 0.000000112 -0.000001732 -0.000000729 36 1 0.000000038 -0.000003243 -0.000001331 37 1 -0.000000263 -0.000002221 -0.000000838 38 1 0.000000068 -0.000001231 -0.000000537 39 1 0.000001823 0.000001586 0.000000143 40 1 0.000001513 0.000000576 -0.000000179 41 1 0.000000831 0.000001972 0.000000570 42 1 0.000000099 0.000001451 0.000000561 43 1 -0.000000814 -0.000000470 0.000000023 44 1 -0.000001795 -0.000000902 0.000000146 45 1 -0.000001450 -0.000000544 0.000000166 46 1 0.000002209 -0.000000204 -0.000000698 47 1 0.000002240 -0.000001622 -0.000001275 48 1 0.000001907 -0.000000621 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003243 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000043 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= -3.27D-11 DEPred=-2.65D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.19552968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71619 0.28381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 -0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 -0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 -0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 -0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 -0.00000 0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 0.00000 2.06359 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 -0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 -0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 -0.00000 -0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 -0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 -0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 -0.00000 0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 -0.00000 -0.00000 0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 -0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 -0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 -0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 -0.00000 0.00000 1.91242 A22 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 -0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 -0.00000 0.00000 -0.00000 1.90678 A26 1.92540 -0.00000 -0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 -0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 0.00000 -0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 0.00000 -0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 -0.00000 -0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 0.00000 2.09080 A50 2.08178 -0.00000 -0.00000 0.00000 0.00000 2.08178 A51 2.10520 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 -0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 -0.00000 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-0.00000 -0.00123 D116 3.13979 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.506475D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962972 7.948296 6.665641 2 9 0 -2.010524 10.803498 2.889472 3 9 0 2.351579 9.527646 -0.056473 4 8 0 1.107003 8.410726 4.443502 5 7 0 1.133764 11.171687 5.057070 6 7 0 2.183354 10.902688 5.859225 7 7 0 2.699762 12.558002 4.411452 8 7 0 -0.483234 7.355963 6.490840 9 7 0 3.712846 4.223789 12.038464 10 6 0 3.095157 11.758135 5.437188 11 6 0 1.460180 12.154675 4.198912 12 6 0 -0.086812 10.393295 5.138230 13 6 0 -0.044896 9.172974 4.183262 14 6 0 -1.330332 8.308391 4.366554 15 6 0 -1.303943 7.079811 3.447388 16 6 0 -1.463456 7.861271 5.799183 17 6 0 -2.194623 7.256399 8.036306 18 6 0 -0.876045 7.013175 7.769884 19 6 0 2.938083 4.697220 11.319823 20 6 0 0.107403 6.424092 8.696801 21 6 0 -0.143057 6.371273 10.074289 22 6 0 0.779553 5.802817 10.938209 23 6 0 1.975703 5.284898 10.427239 24 6 0 2.242342 5.339681 9.054892 25 6 0 1.310079 5.907229 8.199057 26 6 0 0.061691 9.664239 2.744581 27 6 0 1.175935 9.352364 1.966551 28 6 0 1.266817 9.841260 0.672424 29 6 0 0.287969 10.639859 0.103565 30 6 0 -0.828558 10.957007 0.870747 31 6 0 -0.919290 10.467357 2.162875 32 1 0 4.076021 11.811300 5.887854 33 1 0 0.771412 12.538901 3.458883 34 1 0 0.972242 7.973961 5.304232 35 1 0 -2.195429 8.928858 4.119158 36 1 0 -2.751105 7.052111 8.938940 37 1 0 -1.057157 6.791640 10.479497 38 1 0 0.584292 5.765069 12.003821 39 1 0 3.171268 4.936965 8.667239 40 1 0 1.505695 5.947108 7.133796 41 1 0 1.965938 8.735291 2.374551 42 1 0 0.401512 11.001134 -0.911379 43 1 0 -1.627577 11.577911 0.483172 44 1 0 -0.935363 11.038203 4.904217 45 1 0 -0.170918 10.053445 6.171989 46 1 0 -0.416211 6.479060 3.655969 47 1 0 -2.191985 6.465909 3.611656 48 1 0 -1.283474 7.386424 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828953 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660090 4.226031 4.800651 0.000000 5 N 5.455364 3.836742 5.507656 2.828442 0.000000 6 N 5.988607 5.139834 6.075733 3.061483 1.348130 7 N 7.641814 5.251809 5.409865 4.442725 2.188846 8 N 2.555487 5.214209 7.457860 2.798745 4.385217 9 N 9.343754 12.639367 13.276726 9.055624 10.181592 10 C 7.261191 5.785341 5.975643 4.018123 2.082180 11 C 6.583513 3.947923 5.079781 3.768515 1.345083 12 C 4.072260 2.987616 5.803451 2.416283 1.449926 13 C 4.022090 2.862900 4.883056 1.405567 2.479442 14 C 2.842706 2.978254 5.882705 2.440696 3.840188 15 C 3.723412 3.830976 5.624214 2.928522 5.027618 16 C 1.734033 4.174015 7.184706 2.957538 4.272602 17 C 1.716917 6.253455 9.556128 5.014125 5.939990 18 C 2.539502 6.282676 8.831307 4.117092 5.356483 19 C 8.188612 11.525891 12.373242 8.026629 9.186749 20 C 3.984472 7.575611 9.554485 4.799632 6.069655 21 C 4.696574 8.646019 10.900378 6.117825 7.060221 22 C 6.071607 9.877931 11.714463 7.006400 7.971074 23 C 6.755281 10.156914 11.315936 6.806655 8.012606 24 C 6.293543 9.271061 10.028357 5.655549 7.157081 25 C 4.977579 7.949312 9.074465 4.518068 6.133326 26 C 5.240969 2.369173 3.620518 2.355908 2.961308 27 C 6.417429 3.620924 2.346378 2.650796 3.586506 28 C 7.575821 4.072120 1.344007 4.036458 4.583978 29 C 7.802177 3.615401 2.349706 4.947211 5.053258 30 C 6.869414 2.344325 3.607781 4.795260 4.628401 31 C 5.549523 1.353413 4.062899 3.679246 3.617661 32 H 8.066919 6.859446 6.597257 4.739739 3.123490 33 H 6.730719 3.327915 4.891044 4.257220 2.134192 34 H 4.164132 4.768044 5.749232 0.974567 3.211328 35 H 2.834642 2.249577 6.202397 3.358529 4.122315 36 H 2.452738 7.156635 10.634055 6.077812 6.865277 37 H 4.417633 8.637847 11.406659 6.613491 7.306686 38 H 6.770948 10.732670 12.756605 8.026902 8.819908 39 H 7.120633 9.728812 9.891885 5.845354 7.487089 40 H 4.918628 7.345924 8.076864 3.669612 5.634478 41 H 6.582323 4.511638 2.585811 2.263553 3.718124 42 H 8.834636 4.505935 2.589361 5.990215 6.015618 43 H 7.292482 2.556686 4.508712 5.761354 5.358224 44 H 4.094061 2.295704 6.139562 3.359636 2.079054 45 H 3.531418 3.836880 6.740415 2.705416 2.048342 46 H 4.207465 4.672271 5.544074 2.582968 5.136755 47 H 3.481194 4.401041 6.593434 3.918878 5.940890 48 H 4.619398 3.527797 4.881478 3.307976 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482063 6.443333 0.000000 9 N 9.226594 11.342697 7.628482 0.000000 10 C 1.319579 1.359508 5.770111 10.036172 0.000000 11 C 2.201611 1.320761 5.661928 11.376820 2.088952 12 C 2.435769 3.602661 3.348446 10.005670 3.475211 13 C 3.281137 4.363901 2.969611 10.015951 4.256209 14 C 4.615673 5.856866 2.477355 10.048673 5.712438 15 C 5.708993 6.853442 3.164242 10.350441 6.722954 16 C 4.749005 6.427867 1.301753 8.885607 6.008123 17 C 6.099327 8.074749 2.308079 7.753205 7.416388 18 C 5.304606 7.403416 1.381215 6.859983 6.612605 19 C 8.300336 10.467774 6.487943 1.157946 9.191658 20 C 5.693789 7.918927 2.466475 5.385839 6.928475 21 C 6.611556 8.855787 3.731814 4.830907 7.810698 22 C 7.333172 9.587403 4.877088 3.508290 8.431433 23 C 7.243579 9.466362 5.082413 2.596086 8.249641 24 C 6.415825 8.595053 4.250707 3.508462 7.416982 25 C 5.584983 7.778815 2.869287 4.832008 6.711745 26 C 3.966890 4.255789 4.433908 11.371266 4.564696 27 C 4.309445 4.309955 5.216096 11.583680 4.638585 28 C 5.373042 4.838837 6.564552 12.912239 5.451625 29 C 6.065409 5.296593 7.223296 13.976321 6.130121 30 C 5.827477 5.248697 6.683728 13.808638 6.073692 31 C 4.845505 4.745991 5.348102 12.568456 5.338822 32 H 2.099663 2.152073 6.403158 9.774059 1.080750 33 H 3.229925 2.150880 6.134309 12.304566 3.150092 34 H 3.217492 4.979440 1.976960 8.180745 4.341016 35 H 5.108579 6.100739 3.321218 10.943528 6.142663 36 H 6.975706 8.973569 3.350934 7.706434 8.281769 37 H 6.982016 9.175323 4.069058 5.637124 8.205648 38 H 8.167508 10.404962 5.836395 3.487778 9.238070 39 H 6.667141 8.741525 4.893225 3.488135 7.547674 40 H 5.161543 7.248509 2.520734 5.647753 6.258825 41 H 4.109481 4.393243 4.984459 10.807246 4.448872 42 H 7.001838 6.003192 8.298367 14.986520 6.937801 43 H 6.624279 5.926029 7.431450 14.701293 6.846822 44 H 3.264476 3.970736 4.034933 10.905942 4.128856 45 H 2.522228 4.196797 2.734158 9.136960 3.756747 46 H 5.583956 6.872669 2.968155 9.612575 6.585672 47 H 6.624211 7.853819 3.464351 10.531156 7.700266 48 H 6.029487 6.830850 4.169262 11.308434 6.893009 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340065 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827470 3.914018 2.551087 1.534592 0.000000 16 C 5.435239 2.956882 2.518746 1.506673 2.483358 17 C 7.216390 4.762544 4.810461 3.914174 4.677891 18 C 6.681677 4.355881 4.268419 3.669688 4.344135 19 C 10.416583 8.933496 8.936501 8.922324 9.254554 20 C 7.409493 5.334390 5.286926 4.936467 5.475236 21 C 8.398699 6.367456 6.524061 6.143312 6.765021 22 C 9.285875 7.447337 7.593879 7.342763 7.879345 23 C 9.287177 7.636970 7.628054 7.536795 7.918088 24 C 8.404550 6.804720 6.607448 6.599829 6.859176 25 C 7.419857 5.607563 5.350483 5.236930 5.548552 26 C 3.205171 2.506618 1.523976 2.531176 3.006354 27 C 3.594048 3.568980 2.537009 3.623709 3.675210 28 C 4.222013 4.698987 3.806990 4.768801 4.683464 29 C 4.521129 5.054612 4.348157 5.121301 5.137050 30 C 4.213005 4.367994 3.843130 4.414477 4.679500 31 C 3.557298 3.090508 2.553811 3.112281 3.643267 32 H 3.132580 4.461150 5.181540 6.619168 7.568810 33 H 1.081515 2.856638 3.538438 4.810240 5.840282 34 H 4.351803 2.646192 1.931004 2.508571 3.070569 35 H 4.876036 2.762127 2.165293 1.092967 2.159861 36 H 8.138731 5.719035 5.868399 4.950106 5.679102 37 H 8.633937 6.514800 6.807202 6.304223 7.042336 38 H 10.124764 8.307057 8.553996 8.274184 8.860391 39 H 8.659625 7.269149 6.956547 7.080029 7.201816 40 H 6.866549 5.127079 4.638555 4.612627 4.771445 41 H 3.908487 3.821085 2.739791 3.875013 3.818864 42 H 5.344765 6.099648 5.431097 6.173065 6.106079 43 H 4.865555 5.044486 4.688204 5.085152 5.396686 44 H 2.735432 1.091195 2.189015 2.810152 4.234037 45 H 3.311900 1.091434 2.178565 2.765692 4.189236 46 H 6.002352 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788158 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715939 3.024194 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421091 23 C 6.315411 5.195671 4.263912 1.438140 2.789754 24 C 5.539945 4.939431 3.765124 2.454939 2.421185 25 C 4.155740 3.758948 2.487257 3.722055 1.400474 26 C 3.861005 6.236265 5.758572 10.318899 6.777136 27 C 4.886595 7.252286 6.584914 10.595246 7.417062 28 C 6.136644 8.537553 7.934976 11.942419 8.798403 29 C 6.574808 8.974377 8.560386 12.966977 9.573348 30 C 5.854584 8.179600 7.946959 12.749733 9.092330 31 C 4.506721 6.814243 6.585726 11.490148 7.752050 32 H 6.804146 8.042633 7.147517 9.022822 7.256867 33 H 5.687869 7.593088 7.199478 11.312860 8.078835 34 H 2.488031 4.243601 3.227803 7.126633 3.828781 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601589 2.936684 37 H 4.818145 2.734778 2.724680 4.588539 2.160855 38 H 6.861841 5.068295 4.649363 2.673665 3.405601 39 H 6.185304 5.879681 4.636447 2.673585 3.405832 40 H 3.776383 4.027545 2.685850 4.597475 2.150748 41 H 4.924710 7.180032 6.336574 9.862504 6.983312 42 H 7.639927 10.041116 9.638480 13.991991 10.646734 43 H 6.488476 8.720483 8.631210 13.624322 9.850670 44 H 3.342565 5.069295 4.941297 9.816906 6.063091 45 H 2.572016 3.923586 3.506239 8.053274 4.429937 46 H 2.756918 4.791070 4.173850 8.553415 5.068252 47 H 2.695008 4.494709 4.395687 9.426649 5.581007 48 H 3.437686 5.711737 5.399022 10.228914 6.520757 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038045 9.086333 9.047945 7.954688 6.739801 27 C 8.738539 9.656452 9.421632 8.214830 7.122576 28 C 10.120455 11.042318 10.789781 9.564603 8.492860 29 C 10.854582 11.875527 11.751693 10.584787 9.432894 30 C 10.305535 11.423900 11.461380 10.390621 9.153041 31 C 8.942645 10.082187 10.175391 9.153626 7.886720 32 H 8.057341 8.513205 8.222608 7.434673 6.917380 33 H 9.090626 10.065546 10.130591 9.236218 8.169363 34 H 5.154216 6.040918 5.872239 4.756052 3.572888 35 H 6.798313 8.069827 8.394562 7.545692 6.169636 36 H 2.924804 4.245393 5.261254 5.280187 4.283854 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326008 9.129248 8.760771 7.498902 6.507916 42 H 11.933862 12.945198 12.795221 11.608930 10.477281 43 H 11.013737 12.184161 12.307319 11.285662 10.016054 44 H 7.009823 8.170634 8.489911 7.732985 6.498067 45 H 5.365362 6.456631 6.741971 6.029471 4.847006 46 H 6.425034 7.410680 7.279930 6.124905 4.893539 47 H 6.780317 7.933985 8.075679 7.110588 5.798348 48 H 7.825465 8.926275 8.915598 7.805038 6.523248 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532168 5.462004 6.242867 7.012817 7.067961 33 H 3.045917 3.541851 3.909865 3.885644 3.429394 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021930 4.066190 36 H 7.287326 8.326285 9.605120 10.008584 9.167341 37 H 8.326618 9.165929 10.529943 11.148009 10.475238 38 H 10.060326 10.675463 12.061580 12.863416 12.365181 39 H 8.191121 8.268998 9.570585 10.685173 10.631312 40 H 5.930212 6.197171 7.547901 8.539843 8.353059 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918367 4.970058 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347295 3.693905 4.799845 5.516130 5.289565 47 H 4.007517 4.730843 5.656446 5.989886 5.435207 48 H 2.667807 3.178176 3.938527 4.280685 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374542 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969833 4.927913 0.000000 35 H 2.796883 7.125156 4.719165 3.514309 0.000000 36 H 7.806056 8.863897 8.517278 5.284337 5.202043 37 H 9.093739 8.522306 9.255468 5.683283 6.805679 38 H 11.009836 9.281925 10.905768 7.064998 8.938921 39 H 9.467029 7.469942 9.522380 5.036753 8.088367 40 H 7.143056 6.522859 7.582604 2.782087 5.628249 41 H 3.371854 5.124215 4.131600 3.185921 4.516426 42 H 3.388285 7.770969 4.647660 6.937098 6.028660 43 H 2.134573 7.861049 3.941257 6.556686 4.534350 44 H 2.800193 5.165191 2.693356 3.631604 2.579423 45 H 4.099314 4.605136 3.798213 2.526672 3.094746 46 H 4.288231 7.320809 6.178265 2.622842 3.062951 47 H 4.441880 8.546472 6.759164 3.892475 2.514694 48 H 3.111371 7.776525 5.647431 3.724594 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304478 0.000000 38 H 4.709018 2.464096 0.000000 39 H 6.294615 4.960210 4.302439 0.000000 40 H 4.753938 4.298274 4.959765 2.479107 0.000000 41 H 8.256804 8.866061 10.171235 7.448357 5.534998 42 H 11.070798 12.231092 13.937438 11.670288 9.564896 43 H 9.656355 11.097760 13.092244 11.580588 9.260352 44 H 5.955236 7.009413 8.973275 8.261347 6.070340 45 H 4.829222 5.475346 7.278102 6.601125 4.538514 46 H 5.804300 6.860689 8.437857 6.353023 4.008987 47 H 5.388526 6.968585 8.867205 7.527355 5.132978 48 H 6.710720 8.105307 9.917957 8.070487 5.680439 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485551 5.967392 4.507337 0.000000 45 H 4.552387 7.169372 6.067000 1.778024 0.000000 46 H 3.522393 6.479081 6.126363 4.755358 4.377985 47 H 4.895799 6.910306 6.019844 4.914844 4.848756 48 H 3.518342 5.183176 4.621490 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8868090035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000005 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2029 1025. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 0.000000021 -0.000002868 -0.000001191 2 9 -0.000000984 -0.000001317 -0.000000259 3 9 0.000001003 0.000002825 0.000000890 4 8 0.000000402 0.000000854 0.000000241 5 7 -0.000001893 0.000000683 0.000000758 6 7 -0.000002131 0.000001531 0.000001218 7 7 -0.000002893 0.000002102 0.000001490 8 7 0.000000607 -0.000000966 -0.000000472 9 7 0.000001325 0.000001233 0.000000183 10 6 -0.000002584 0.000002127 0.000001710 11 6 -0.000002521 0.000001206 0.000001233 12 6 -0.000001378 -0.000000258 0.000000246 13 6 -0.000000060 -0.000000049 0.000000005 14 6 0.000000499 -0.000001117 -0.000000626 15 6 0.000001836 -0.000000867 -0.000000864 16 6 0.000000452 -0.000001496 -0.000000713 17 6 0.000000220 -0.000002558 -0.000001109 18 6 0.000000465 -0.000001463 -0.000000770 19 6 0.000000970 0.000000919 -0.000000135 20 6 0.000000609 -0.000000880 -0.000000558 21 6 0.000000226 -0.000001377 -0.000000606 22 6 0.000000508 -0.000000900 -0.000000483 23 6 0.000001039 0.000000185 -0.000000114 24 6 0.000001365 0.000000720 0.000000063 25 6 0.000001203 0.000000170 -0.000000247 26 6 -0.000000059 0.000000362 0.000000164 27 6 0.000000488 0.000001455 0.000000453 28 6 0.000000518 0.000001790 0.000000593 29 6 0.000000049 0.000001122 0.000000451 30 6 -0.000000461 0.000000061 0.000000153 31 6 -0.000000471 -0.000000290 0.000000020 32 1 -0.000002754 0.000002920 0.000001950 33 1 -0.000002539 0.000000765 0.000001022 34 1 0.000000479 0.000000538 0.000000085 35 1 0.000000103 -0.000001724 -0.000000747 36 1 0.000000040 -0.000003211 -0.000001324 37 1 -0.000000263 -0.000002198 -0.000000833 38 1 0.000000058 -0.000001218 -0.000000536 39 1 0.000001798 0.000001575 0.000000132 40 1 0.000001511 0.000000575 -0.000000184 41 1 0.000000845 0.000001988 0.000000576 42 1 0.000000095 0.000001441 0.000000560 43 1 -0.000000816 -0.000000495 0.000000020 44 1 -0.000001847 -0.000000883 0.000000114 45 1 -0.000001464 -0.000000569 0.000000168 46 1 0.000002230 -0.000000206 -0.000000683 47 1 0.000002247 -0.000001618 -0.000001269 48 1 0.000001907 -0.000000620 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003211 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000047 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 7.28D-12 DEPred=-3.51D-12 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-4.68963380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.611805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962956 7.948346 6.665661 2 9 0 -2.010533 10.803483 2.889453 3 9 0 2.351590 9.527640 -0.056466 4 8 0 1.107007 8.410751 4.443515 5 7 0 1.133746 11.171708 5.057071 6 7 0 2.183322 10.902726 5.859250 7 7 0 2.699757 12.558008 4.411449 8 7 0 -0.483232 7.355962 6.490842 9 7 0 3.712837 4.223728 12.038440 10 6 0 3.095133 11.758162 5.437210 11 6 0 1.460178 12.154678 4.198897 12 6 0 -0.086829 10.393314 5.138222 13 6 0 -0.044898 9.172986 4.183263 14 6 0 -1.330328 8.308393 4.366558 15 6 0 -1.303924 7.079806 3.447402 16 6 0 -1.463450 7.861285 5.799190 17 6 0 -2.194608 7.256444 8.036324 18 6 0 -0.876037 7.013192 7.769892 19 6 0 2.938077 4.697173 11.319805 20 6 0 0.107407 6.424093 8.696803 21 6 0 -0.143048 6.371270 10.074291 22 6 0 0.779558 5.802798 10.938205 23 6 0 1.975701 5.284868 10.427228 24 6 0 2.242334 5.339655 9.054880 25 6 0 1.310076 5.907218 8.199052 26 6 0 0.061691 9.664239 2.744579 27 6 0 1.175940 9.352366 1.966555 28 6 0 1.266822 9.841252 0.672425 29 6 0 0.287970 10.639838 0.103556 30 6 0 -0.828562 10.956984 0.870731 31 6 0 -0.919294 10.467344 2.162863 32 1 0 4.075990 11.811337 5.887892 33 1 0 0.771423 12.538889 3.458848 34 1 0 0.972240 7.973978 5.304241 35 1 0 -2.195429 8.928851 4.119154 36 1 0 -2.751086 7.052175 8.938965 37 1 0 -1.057142 6.791644 10.479505 38 1 0 0.584300 5.765046 12.003817 39 1 0 3.171255 4.936930 8.667221 40 1 0 1.505688 5.947101 7.133790 41 1 0 1.965947 8.735303 2.374563 42 1 0 0.401514 11.001105 -0.911391 43 1 0 -1.627584 11.577878 0.483147 44 1 0 -0.935379 11.038217 4.904195 45 1 0 -0.170945 10.053472 6.171982 46 1 0 -0.416186 6.479066 3.655990 47 1 0 -2.191960 6.465896 3.611673 48 1 0 -1.283456 7.386410 2.399222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828941 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660081 4.226031 4.800652 0.000000 5 N 5.455327 3.836750 5.507664 2.828436 0.000000 6 N 5.988560 5.139842 6.075761 3.061487 1.348130 7 N 7.641779 5.251825 5.409863 4.442705 2.188846 8 N 2.555487 5.214217 7.457857 2.798747 4.385229 9 N 9.343754 12.639387 13.276717 9.055627 10.181633 10 C 7.261146 5.785353 5.975665 4.018114 2.082180 11 C 6.583485 3.947937 5.079770 3.768495 1.345083 12 C 4.072229 2.987614 5.803452 2.416282 1.449926 13 C 4.022078 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978254 5.882705 2.440697 3.840187 15 C 3.723432 3.830976 5.624212 2.928523 5.027617 16 C 1.734033 4.174015 7.184705 2.957536 4.272596 17 C 1.716917 6.253451 9.556123 5.014116 5.939965 18 C 2.539502 6.282681 8.831302 4.117088 5.356481 19 C 8.188612 11.525910 12.373233 8.026632 9.186787 20 C 3.984472 7.575622 9.554479 4.799631 6.069668 21 C 4.696575 8.646035 10.900373 6.117823 7.060234 22 C 6.071608 9.877949 11.714458 7.006399 7.971097 23 C 6.755282 10.156930 11.315929 6.806658 8.012638 24 C 6.293543 9.271073 10.028348 5.655553 7.157115 25 C 4.977579 7.949321 9.074457 4.518071 6.133351 26 C 5.240960 2.369173 3.620518 2.355908 2.961314 27 C 6.417424 3.620924 2.346378 2.650797 3.586512 28 C 7.575817 4.072120 1.344007 4.036459 4.583987 29 C 7.802172 3.615401 2.349706 4.947212 5.053269 30 C 6.869407 2.344325 3.607781 4.795260 4.628412 31 C 5.549514 1.353413 4.062899 3.679246 3.617671 32 H 8.066870 6.859459 6.597289 4.739733 3.123490 33 H 6.730700 3.327931 4.891010 4.257195 2.134192 34 H 4.164120 4.768044 5.749231 0.974568 3.211332 35 H 2.834640 2.249578 6.202397 3.358529 4.122317 36 H 2.452738 7.156629 10.634050 6.077802 6.865244 37 H 4.417634 8.637864 11.406656 6.613487 7.306692 38 H 6.770948 10.732690 12.756600 8.026901 8.819930 39 H 7.120633 9.728822 9.891874 5.845360 7.487128 40 H 4.918628 7.345928 8.076855 3.669618 5.634503 41 H 6.582318 4.511638 2.585811 2.263554 3.718128 42 H 8.834632 4.505935 2.589361 5.990215 6.015630 43 H 7.292475 2.556686 4.508712 5.761354 5.358236 44 H 4.094036 2.295701 6.139558 3.359635 2.079055 45 H 3.531374 3.836874 6.740419 2.705419 2.048341 46 H 4.207486 4.672270 5.544070 2.582967 5.136751 47 H 3.481226 4.401043 6.593433 3.918877 5.940889 48 H 4.619415 3.527797 4.881478 3.307978 5.218764 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482070 6.443336 0.000000 9 N 9.226636 11.342730 7.628481 0.000000 10 C 1.319579 1.359508 5.770113 10.036209 0.000000 11 C 2.201611 1.320761 5.661936 11.376856 2.088952 12 C 2.435769 3.602660 3.348466 10.005711 3.475211 13 C 3.281143 4.363894 2.969618 10.015963 4.256209 14 C 4.615672 5.856862 2.477353 10.048670 5.712435 15 C 5.708995 6.853434 3.164226 10.350411 6.722951 16 C 4.748992 6.427856 1.301753 8.885606 6.008109 17 C 6.099287 8.074721 2.308079 7.753206 7.416348 18 C 5.304593 7.403407 1.381215 6.859983 6.612590 19 C 8.300373 10.467803 6.487942 1.157947 9.191689 20 C 5.693793 7.918930 2.466475 5.385839 6.928474 21 C 6.611555 8.855792 3.731816 4.830907 7.810694 22 C 7.333185 9.587417 4.877089 3.508290 8.431441 23 C 7.243608 9.466384 5.082412 2.596086 8.249664 24 C 6.415863 8.595075 4.250705 3.508461 7.417010 25 C 5.585010 7.778828 2.869284 4.832008 6.711762 26 C 3.966906 4.255790 4.433911 11.371274 4.564707 27 C 4.309468 4.309950 5.216095 11.583679 4.638600 28 C 5.373068 4.838839 6.564551 12.912236 5.451646 29 C 6.065434 5.296606 7.223297 13.976324 6.130146 30 C 5.827497 5.248714 6.683731 13.808648 6.073714 31 C 4.845520 4.746003 5.348107 12.568468 5.338838 32 H 2.099663 2.152073 6.403156 9.774094 1.080750 33 H 3.229925 2.150880 6.134319 12.304601 3.150092 34 H 3.217502 4.979430 1.976958 8.180750 4.341015 35 H 5.108579 6.100743 3.321220 10.943530 6.142664 36 H 6.975656 8.973533 3.350934 7.706436 8.281720 37 H 6.982002 9.175323 4.069061 5.637124 8.205634 38 H 8.167517 10.404977 5.836397 3.487779 9.238076 39 H 6.667191 8.741552 4.893221 3.488134 7.547713 40 H 5.161576 7.248520 2.520728 5.647753 6.258847 41 H 4.109504 4.393228 4.984457 10.807240 4.448882 42 H 7.001865 6.003207 8.298367 14.986521 6.937828 43 H 6.624298 5.926052 7.431454 14.701306 6.846846 44 H 3.264474 3.970741 4.034958 10.905990 4.128857 45 H 2.522223 4.196798 2.734182 9.137012 3.756744 46 H 5.583957 6.872653 2.968136 9.612536 6.585664 47 H 6.624210 7.853812 3.464330 10.531112 7.700261 48 H 6.029496 6.830847 4.169249 11.308404 6.893013 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340057 1.550131 0.000000 14 C 4.754886 2.547283 1.559951 0.000000 15 C 5.827464 3.914017 2.551087 1.534592 0.000000 16 C 5.435234 2.956880 2.518744 1.506673 2.483358 17 C 7.216370 4.762529 4.810454 3.914174 4.677898 18 C 6.681675 4.355888 4.268420 3.669687 4.344128 19 C 10.416615 8.933535 8.936512 8.922321 9.254525 20 C 7.409504 5.334411 5.286932 4.936465 5.475219 21 C 8.398714 6.367478 6.524067 6.143313 6.765007 22 C 9.285897 7.447367 7.593888 7.342763 7.879326 23 C 9.287204 7.637005 7.628065 7.536793 7.918062 24 C 8.404574 6.804755 6.607458 6.599824 6.859146 25 C 7.419873 5.607592 5.350491 5.236925 5.548525 26 C 3.205166 2.506618 1.523976 2.531176 3.006354 27 C 3.594036 3.568981 2.537009 3.623709 3.675209 28 C 4.222006 4.698988 3.806990 4.768801 4.683462 29 C 4.521132 5.054613 4.348157 5.121300 5.137048 30 C 4.213015 4.367994 3.843130 4.414477 4.679499 31 C 3.557305 3.090508 2.553811 3.112281 3.643267 32 H 3.132580 4.461149 5.181541 6.619165 7.568808 33 H 1.081515 2.856638 3.538426 4.810238 5.840273 34 H 4.351795 2.646201 1.931005 2.508566 3.070557 35 H 4.876041 2.762127 2.165294 1.092967 2.159861 36 H 8.138705 5.719015 5.868390 4.950106 5.679112 37 H 8.633948 6.514817 6.807208 6.304227 7.042330 38 H 10.124788 8.307086 8.554005 8.274185 8.860374 39 H 8.659653 7.269187 6.956557 7.080022 7.201781 40 H 6.866562 5.127106 4.638562 4.612619 4.771414 41 H 3.908468 3.821086 2.739792 3.875012 3.818862 42 H 5.344768 6.099648 5.431097 6.173064 6.106078 43 H 4.865570 5.044486 4.688204 5.085152 5.396685 44 H 2.735439 1.091195 2.189015 2.810156 4.234040 45 H 3.311902 1.091435 2.178565 2.765687 4.189233 46 H 6.002338 4.198432 2.770032 2.164948 1.092005 47 H 6.785660 4.710259 3.502132 2.169575 1.092006 48 H 5.788154 4.239753 2.812238 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715941 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539943 4.939433 3.765124 2.454939 2.421185 25 C 4.155738 3.758949 2.487256 3.722055 1.400474 26 C 3.861004 6.236259 5.758572 10.318907 6.777138 27 C 4.886593 7.252281 6.584911 10.595245 7.417060 28 C 6.136643 8.537549 7.934974 11.942417 8.798401 29 C 6.574807 8.974373 8.560385 12.966980 9.573349 30 C 5.854583 8.179597 7.946960 12.749742 9.092334 31 C 4.506721 6.814239 6.585728 11.490159 7.752056 32 H 6.804129 8.042587 7.147495 9.022851 7.256860 33 H 5.687868 7.593079 7.199483 11.312892 8.078850 34 H 2.488024 4.243590 3.227797 7.126637 3.828779 35 H 2.120851 4.259245 4.328791 9.803537 5.703659 36 H 3.488675 1.079887 2.209992 6.601591 2.936685 37 H 4.818149 2.734776 2.724681 4.588538 2.160856 38 H 6.861843 5.068294 4.649363 2.673666 3.405600 39 H 6.185301 5.879682 4.636446 2.673585 3.405832 40 H 3.776379 4.027547 2.685849 4.597475 2.150748 41 H 4.924707 7.180026 6.336569 9.862498 6.983307 42 H 7.639926 10.041113 9.638478 13.991993 10.646733 43 H 6.488476 8.720481 8.631212 13.624334 9.850676 44 H 3.342570 5.069289 4.941312 9.816952 6.063120 45 H 2.572008 3.923563 3.506247 8.053323 4.429965 46 H 2.756918 4.791078 4.173840 8.553378 5.068231 47 H 2.695008 4.494720 4.395676 9.426608 5.580983 48 H 3.437686 5.711743 5.399016 10.228887 6.520742 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038050 9.086340 9.047951 7.954692 6.739803 27 C 8.738538 9.656451 9.421632 8.214828 7.122573 28 C 10.120455 11.042318 10.789779 9.564599 8.492856 29 C 10.854585 11.875531 11.751696 10.584786 9.432892 30 C 10.305543 11.423910 11.461388 10.390625 9.153043 31 C 8.942655 10.082198 10.175401 9.153633 7.886724 32 H 8.057328 8.513205 8.222626 7.434700 6.917395 33 H 9.090647 10.065573 10.130618 9.236239 8.169378 34 H 5.154213 6.040918 5.872243 4.756058 3.572892 35 H 6.798319 8.069833 8.394565 7.545691 6.169634 36 H 2.924801 4.245392 5.261256 5.280191 4.283858 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326003 9.129242 8.760765 7.498896 6.507911 42 H 11.933865 12.945202 12.795222 11.608927 10.477278 43 H 11.013748 12.184175 12.307330 11.285667 10.016058 44 H 7.009856 8.170673 8.489953 7.733024 6.498100 45 H 5.365389 6.456668 6.742016 6.029518 4.847046 46 H 6.425015 7.410655 7.279897 6.124868 4.893506 47 H 6.780297 7.933958 8.075642 7.110547 5.798311 48 H 7.825454 8.926258 8.915574 7.805010 6.523223 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384768 32 H 5.532182 5.462024 6.242896 7.012849 7.067988 33 H 3.045900 3.541821 3.909836 3.885628 3.429392 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022334 4.969869 5.021930 4.066190 36 H 7.287319 8.326279 9.605115 10.008579 9.167335 37 H 8.326624 9.165929 10.529945 11.148015 10.475249 38 H 10.060334 10.675464 12.061581 12.863422 12.365193 39 H 8.191125 8.268995 9.570580 10.685170 10.631314 40 H 5.930212 6.197167 7.547894 8.539837 8.353057 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746981 3.991176 4.918363 4.970053 4.035696 45 H 3.457270 4.471159 5.688352 6.113938 5.417754 46 H 3.347292 3.693901 4.799841 5.516126 5.289562 47 H 4.007517 4.730842 5.656446 5.989886 5.435208 48 H 2.667808 3.178177 3.938527 4.280684 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374561 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969832 4.927902 0.000000 35 H 2.796884 7.125156 4.719173 3.514305 0.000000 36 H 7.806050 8.863839 8.517264 5.284326 5.202043 37 H 9.093751 8.522280 9.255490 5.683279 6.805689 38 H 11.009849 9.281921 10.905799 7.064997 8.938930 39 H 9.467035 7.469985 9.522401 5.036761 8.088364 40 H 7.143056 6.522881 7.582613 2.782094 5.628243 41 H 3.371854 5.124231 4.131564 3.185920 4.516426 42 H 3.388285 7.771004 4.647645 6.937097 6.028660 43 H 2.134573 7.861077 3.941266 6.556686 4.534351 44 H 2.800189 5.165191 2.693366 3.631613 2.579426 45 H 4.099312 4.605133 3.798217 2.526686 3.094739 46 H 4.288229 7.320802 6.178247 2.622827 3.062951 47 H 4.441882 8.546467 6.759159 3.892462 2.514696 48 H 3.111371 7.776532 5.647422 3.724586 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304471 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294620 4.960210 4.302439 0.000000 40 H 4.753943 4.298274 4.959764 2.479107 0.000000 41 H 8.256797 8.866056 10.171229 7.448352 5.534993 42 H 11.070793 12.231098 13.937443 11.670283 9.564889 43 H 9.656350 11.097774 13.092260 11.580592 9.260350 44 H 5.955224 7.009443 8.973315 8.261387 6.070368 45 H 4.829193 5.475364 7.278137 6.601175 4.538552 46 H 5.804312 6.860677 8.437833 6.352980 4.008950 47 H 5.388542 6.968574 8.867180 7.527308 5.132937 48 H 6.710730 8.105303 9.917942 8.070453 5.680411 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485548 5.967387 4.507332 0.000000 45 H 4.552391 7.169373 6.066997 1.778024 0.000000 46 H 3.522388 6.479077 6.126361 4.755359 4.377983 47 H 4.895798 6.910307 6.019846 4.914847 4.848750 48 H 3.518343 5.183175 4.621489 4.442042 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8867526720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000044 0.000012 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2773 372. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000168 -0.000002946 -0.000001229 2 9 -0.000000981 -0.000001329 -0.000000301 3 9 0.000001043 0.000002812 0.000000838 4 8 0.000000449 0.000000770 0.000000187 5 7 -0.000001895 0.000000786 0.000000770 6 7 -0.000001987 0.000001167 0.000000990 7 7 -0.000002870 0.000002199 0.000001846 8 7 0.000000581 -0.000000788 -0.000000522 9 7 0.000001266 0.000001302 0.000000162 10 6 -0.000002626 0.000002356 0.000001533 11 6 -0.000002461 0.000001126 0.000001157 12 6 -0.000001574 -0.000000386 0.000000385 13 6 -0.000000165 0.000000152 0.000000010 14 6 0.000000545 -0.000001129 -0.000000574 15 6 0.000001810 -0.000000847 -0.000000797 16 6 0.000000338 -0.000001587 -0.000000827 17 6 0.000000098 -0.000002601 -0.000001111 18 6 0.000000444 -0.000001501 -0.000000655 19 6 0.000001335 0.000000666 0.000000179 20 6 0.000000674 -0.000000881 -0.000000498 21 6 0.000000186 -0.000001430 -0.000000684 22 6 0.000000320 -0.000000757 -0.000000418 23 6 0.000000885 0.000000282 -0.000000240 24 6 0.000001388 0.000000714 -0.000000152 25 6 0.000001138 0.000000258 -0.000000256 26 6 -0.000000004 0.000000398 0.000000214 27 6 0.000000522 0.000001425 0.000000379 28 6 0.000000435 0.000001778 0.000000699 29 6 0.000000053 0.000001152 0.000000428 30 6 -0.000000402 0.000000076 0.000000085 31 6 -0.000000522 -0.000000284 0.000000081 32 1 -0.000002797 0.000002893 0.000001920 33 1 -0.000002569 0.000000755 0.000000979 34 1 0.000000512 0.000000590 0.000000101 35 1 0.000000140 -0.000001713 -0.000000725 36 1 0.000000066 -0.000003233 -0.000001329 37 1 -0.000000232 -0.000002207 -0.000000847 38 1 0.000000093 -0.000001231 -0.000000515 39 1 0.000001824 0.000001558 0.000000157 40 1 0.000001493 0.000000555 -0.000000180 41 1 0.000000845 0.000001970 0.000000587 42 1 0.000000099 0.000001448 0.000000576 43 1 -0.000000815 -0.000000477 0.000000031 44 1 -0.000001796 -0.000000887 0.000000148 45 1 -0.000001416 -0.000000515 0.000000180 46 1 0.000002210 -0.000000214 -0.000000708 47 1 0.000002234 -0.000001623 -0.000001283 48 1 0.000001914 -0.000000622 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003233 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000045 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -3.91D-11 DEPred=-1.61D-11 R= 2.43D+00 Trust test= 2.43D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.37243843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023885D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 -0.00000 0.00000 -0.00000 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0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000023 0.000004 NO Predicted change in Energy=-1.657143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962970 7.948300 6.665643 2 9 0 -2.010525 10.803494 2.889469 3 9 0 2.351585 9.527650 -0.056469 4 8 0 1.107004 8.410727 4.443503 5 7 0 1.133760 11.171689 5.057068 6 7 0 2.183353 10.902693 5.859223 7 7 0 2.699753 12.558012 4.411451 8 7 0 -0.483234 7.355960 6.490840 9 7 0 3.712844 4.223779 12.038462 10 6 0 3.095151 11.758145 5.437187 11 6 0 1.460173 12.154679 4.198911 12 6 0 -0.086814 10.393295 5.138230 13 6 0 -0.044896 9.172974 4.183262 14 6 0 -1.330331 8.308389 4.366554 15 6 0 -1.303941 7.079809 3.447388 16 6 0 -1.463455 7.861270 5.799183 17 6 0 -2.194621 7.256404 8.036308 18 6 0 -0.876044 7.013176 7.769885 19 6 0 2.938082 4.697212 11.319821 20 6 0 0.107404 6.424091 8.696801 21 6 0 -0.143051 6.371282 10.074291 22 6 0 0.779558 5.802824 10.938210 23 6 0 1.975702 5.284893 10.427238 24 6 0 2.242335 5.339666 9.054889 25 6 0 1.310074 5.907216 8.199055 26 6 0 0.061692 9.664239 2.744581 27 6 0 1.175938 9.352366 1.966553 28 6 0 1.266821 9.841262 0.672427 29 6 0 0.287973 10.639860 0.103566 30 6 0 -0.828556 10.957005 0.870746 31 6 0 -0.919289 10.467354 2.162874 32 1 0 4.076016 11.811313 5.887852 33 1 0 0.771403 12.538903 3.458882 34 1 0 0.972242 7.973961 5.304233 35 1 0 -2.195428 8.928856 4.119158 36 1 0 -2.751102 7.052119 8.938944 37 1 0 -1.057146 6.791658 10.479500 38 1 0 0.584302 5.765084 12.003823 39 1 0 3.171257 4.936940 8.667234 40 1 0 1.505685 5.947088 7.133793 41 1 0 1.965942 8.735295 2.374554 42 1 0 0.401518 11.001135 -0.911378 43 1 0 -1.627576 11.577907 0.483170 44 1 0 -0.935366 11.038201 4.904217 45 1 0 -0.170918 10.053445 6.171989 46 1 0 -0.416209 6.479059 3.655970 47 1 0 -2.191983 6.465907 3.611656 48 1 0 -1.283472 7.386422 2.399211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828952 0.000000 3 F 8.713531 5.416118 0.000000 4 O 4.660089 4.226032 4.800650 0.000000 5 N 5.455359 3.836742 5.507651 2.828443 0.000000 6 N 5.988605 5.139834 6.075726 3.061484 1.348130 7 N 7.641810 5.251808 5.409863 4.442730 2.188846 8 N 2.555487 5.214210 7.457861 2.798746 4.385220 9 N 9.343754 12.639370 13.276724 9.055624 10.181600 10 C 7.261188 5.785340 5.975638 4.018127 2.082180 11 C 6.583508 3.947922 5.079779 3.768518 1.345083 12 C 4.072255 2.987617 5.803450 2.416283 1.449926 13 C 4.022089 2.862900 4.883056 1.405567 2.479441 14 C 2.842706 2.978253 5.882707 2.440696 3.840188 15 C 3.723414 3.830974 5.624217 2.928523 5.027618 16 C 1.734033 4.174015 7.184707 2.957539 4.272603 17 C 1.716917 6.253455 9.556128 5.014124 5.939987 18 C 2.539502 6.282676 8.831307 4.117092 5.356483 19 C 8.188611 11.525894 12.373240 8.026630 9.186756 20 C 3.984471 7.575612 9.554484 4.799632 6.069658 21 C 4.696574 8.646018 10.900374 6.117822 7.060217 22 C 6.071608 9.877930 11.714459 7.006397 7.971073 23 C 6.755281 10.156916 11.315935 6.806656 8.012612 24 C 6.293542 9.271065 10.028359 5.655552 7.157095 25 C 4.977578 7.949316 9.074468 4.518072 6.133339 26 C 5.240968 2.369173 3.620518 2.355908 2.961306 27 C 6.417429 3.620924 2.346378 2.650795 3.586503 28 C 7.575822 4.072120 1.344007 4.036457 4.583975 29 C 7.802177 3.615401 2.349706 4.947211 5.053255 30 C 6.869414 2.344324 3.607781 4.795260 4.628398 31 C 5.549522 1.353413 4.062899 3.679246 3.617660 32 H 8.066917 6.859445 6.597252 4.739743 3.123490 33 H 6.730712 3.327913 4.891044 4.257222 2.134192 34 H 4.164132 4.768044 5.749231 0.974567 3.211330 35 H 2.834642 2.249576 6.202398 3.358529 4.122314 36 H 2.452739 7.156635 10.634055 6.077811 6.865273 37 H 4.417634 8.637843 11.406653 6.613485 7.306675 38 H 6.770948 10.732668 12.756599 8.026897 8.819903 39 H 7.120632 9.728818 9.891889 5.845361 7.487108 40 H 4.918627 7.345931 8.076870 3.669622 5.634498 41 H 6.582323 4.511638 2.585811 2.263552 3.718121 42 H 8.834637 4.505934 2.589361 5.990215 6.015615 43 H 7.292482 2.556685 4.508712 5.761354 5.358222 44 H 4.094054 2.295706 6.139562 3.359636 2.079054 45 H 3.531414 3.836883 6.740413 2.705416 2.048342 46 H 4.207468 4.672270 5.544077 2.582969 5.136756 47 H 3.481199 4.401039 6.593438 3.918879 5.940890 48 H 4.619400 3.527796 4.881482 3.307976 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482069 6.443338 0.000000 9 N 9.226604 11.342710 7.628482 0.000000 10 C 1.319579 1.359508 5.770117 10.036186 0.000000 11 C 2.201611 1.320761 5.661931 11.376829 2.088952 12 C 2.435770 3.602661 3.348448 10.005674 3.475211 13 C 3.281138 4.363903 2.969612 10.015952 4.256211 14 C 4.615674 5.856867 2.477355 10.048672 5.712439 15 C 5.708994 6.853444 3.164241 10.350439 6.722956 16 C 4.749007 6.427868 1.301753 8.885607 6.008125 17 C 6.099326 8.074747 2.308079 7.753205 7.416387 18 C 5.304609 7.403418 1.381215 6.859983 6.612609 19 C 8.300346 10.467786 6.487942 1.157946 9.191671 20 C 5.693794 7.918932 2.466475 5.385839 6.928481 21 C 6.611553 8.855784 3.731814 4.830907 7.810696 22 C 7.333172 9.587403 4.877087 3.508290 8.431434 23 C 7.243588 9.466372 5.082412 2.596086 8.249653 24 C 6.415843 8.595072 4.250708 3.508462 7.417003 25 C 5.585000 7.778833 2.869287 4.832008 6.711765 26 C 3.966888 4.255789 4.433909 11.371267 4.564695 27 C 4.309441 4.309955 5.216096 11.583680 4.638583 28 C 5.373036 4.838835 6.564553 12.912238 5.451621 29 C 6.065404 5.296590 7.223297 13.976321 6.130116 30 C 5.827473 5.248693 6.683728 13.808639 6.073688 31 C 4.845503 4.745990 5.348103 12.568457 5.338820 32 H 2.099663 2.152073 6.403165 9.774076 1.080750 33 H 3.229925 2.150880 6.134311 12.304574 3.150092 34 H 3.217495 4.979445 1.976960 8.180745 4.341021 35 H 5.108579 6.100739 3.321218 10.943528 6.142663 36 H 6.975705 8.973565 3.350934 7.706434 8.281767 37 H 6.982006 9.175312 4.069056 5.637124 8.205637 38 H 8.167503 10.404956 5.836394 3.487778 9.238066 39 H 6.667166 8.741553 4.893225 3.488136 7.547704 40 H 5.161568 7.248535 2.520735 5.647754 6.258854 41 H 4.109476 4.393244 4.984459 10.807245 4.448871 42 H 7.001832 6.003188 8.298368 14.986520 6.937795 43 H 6.624276 5.926025 7.431450 14.701294 6.846818 44 H 3.264476 3.970735 4.034934 10.905945 4.128855 45 H 2.522228 4.196797 2.734160 9.136964 3.756747 46 H 5.583958 6.872673 2.968154 9.612572 6.585676 47 H 6.624212 7.853821 3.464349 10.531152 7.700268 48 H 6.029488 6.830852 4.169261 11.308432 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827471 3.914018 2.551087 1.534592 0.000000 16 C 5.435240 2.956882 2.518746 1.506673 2.483358 17 C 7.216386 4.762541 4.810460 3.914175 4.677893 18 C 6.681677 4.355880 4.268418 3.669688 4.344135 19 C 10.416592 8.933499 8.936502 8.922324 9.254551 20 C 7.409496 5.334391 5.286926 4.936466 5.475235 21 C 8.398696 6.367452 6.524058 6.143311 6.765021 22 C 9.285874 7.447334 7.593876 7.342762 7.879345 23 C 9.287184 7.636972 7.628055 7.536795 7.918086 24 C 8.404564 6.804727 6.607452 6.599829 6.859172 25 C 7.419870 5.607570 5.350487 5.236930 5.548548 26 C 3.205170 2.506617 1.523976 2.531176 3.006355 27 C 3.594047 3.568979 2.537009 3.623711 3.675213 28 C 4.222010 4.698986 3.806990 4.768803 4.683466 29 C 4.521126 5.054612 4.348158 5.121302 5.137052 30 C 4.213002 4.367994 3.843131 4.414478 4.679500 31 C 3.557296 3.090509 2.553811 3.112281 3.643267 32 H 3.132580 4.461150 5.181542 6.619170 7.568813 33 H 1.081515 2.856638 3.538439 4.810239 5.840282 34 H 4.351806 2.646192 1.931004 2.508571 3.070569 35 H 4.876035 2.762127 2.165293 1.092967 2.159861 36 H 8.138727 5.719031 5.868398 4.950106 5.679104 37 H 8.633926 6.514790 6.807196 6.304221 7.042338 38 H 10.124758 8.307051 8.553992 8.274182 8.860391 39 H 8.659646 7.269161 6.956553 7.080029 7.201811 40 H 6.866570 5.127092 4.638563 4.612628 4.771439 41 H 3.908487 3.821083 2.739791 3.875014 3.818867 42 H 5.344761 6.099647 5.431097 6.173066 6.106081 43 H 4.865551 5.044486 4.688205 5.085152 5.396686 44 H 2.735432 1.091195 2.189014 2.810151 4.234036 45 H 3.311899 1.091434 2.178565 2.765692 4.189237 46 H 6.002354 4.198433 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608748 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401069 22 C 5.973099 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758947 2.487256 3.722055 1.400474 26 C 3.861006 6.236264 5.758572 10.318900 6.777136 27 C 4.886596 7.252286 6.584914 10.595245 7.417061 28 C 6.136645 8.537554 7.934976 11.942419 8.798403 29 C 6.574809 8.974377 8.560386 12.966977 9.573348 30 C 5.854585 8.179600 7.946959 12.749734 9.092330 31 C 4.506721 6.814243 6.585726 11.490149 7.752050 32 H 6.804149 8.042633 7.147521 9.022838 7.256875 33 H 5.687869 7.593084 7.199478 11.312867 8.078837 34 H 2.488031 4.243601 3.227802 7.126633 3.828781 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488676 1.079887 2.209991 6.601589 2.936683 37 H 4.818145 2.734780 2.724680 4.588539 2.160855 38 H 6.861841 5.068296 4.649363 2.673665 3.405600 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027543 2.685849 4.597476 2.150748 41 H 4.924710 7.180032 6.336574 9.862503 6.983311 42 H 7.639928 10.041117 9.638480 13.991991 10.646734 43 H 6.488476 8.720483 8.631210 13.624324 9.850671 44 H 3.342563 5.069290 4.941294 9.816909 6.063091 45 H 2.572016 3.923582 3.506239 8.053278 4.429938 46 H 2.756918 4.791072 4.173850 8.553412 5.068251 47 H 2.695008 4.494712 4.395687 9.426645 5.581006 48 H 3.437686 5.711739 5.399023 10.228912 6.520756 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038042 9.086331 9.047945 7.954691 6.739804 27 C 8.738535 9.656448 9.421632 8.214832 7.122579 28 C 10.120452 11.042315 10.789780 9.564605 8.492863 29 C 10.854579 11.875524 11.751693 10.584789 9.432897 30 C 10.305533 11.423898 11.461381 10.390624 9.153044 31 C 8.942643 10.082185 10.175392 9.153629 7.886723 32 H 8.057340 8.513207 8.222622 7.434698 6.917402 33 H 9.090622 10.065544 10.130596 9.236230 8.169374 34 H 5.154213 6.040916 5.872240 4.756056 3.572892 35 H 6.798312 8.069826 8.394562 7.545692 6.169636 36 H 2.924805 4.245394 5.261254 5.280185 4.283852 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129244 8.760769 7.498904 6.507918 42 H 11.933859 12.945195 12.795221 11.608932 10.477284 43 H 11.013735 12.184160 12.307320 11.285665 10.016058 44 H 7.009818 8.170630 8.489913 7.732991 6.498073 45 H 5.365357 6.456628 6.741974 6.029479 4.847014 46 H 6.425035 7.410680 7.279927 6.124900 4.893535 47 H 6.780318 7.933986 8.075676 7.110582 5.798341 48 H 7.825466 8.926275 8.915596 7.805035 6.523245 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824536 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532167 5.462002 6.242863 7.012812 7.067958 33 H 3.045917 3.541852 3.909864 3.885642 3.429391 34 H 3.199681 3.616849 5.002721 5.884061 5.638904 35 H 2.743145 4.022335 4.969870 5.021931 4.066191 36 H 7.287325 8.326285 9.605120 10.008584 9.167341 37 H 8.326613 9.165923 10.529938 11.148004 10.475233 38 H 10.060322 10.675458 12.061575 12.863412 12.365177 39 H 8.191127 8.269003 9.570590 10.685178 10.631317 40 H 5.930219 6.197178 7.547907 8.539848 8.353065 41 H 2.150819 1.082289 2.146898 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746985 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347296 3.693907 4.799847 5.516131 5.289565 47 H 4.007518 4.730845 5.656449 5.989888 5.435208 48 H 2.667808 3.178180 3.938530 4.280687 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374540 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434303 4.969838 4.927915 0.000000 35 H 2.796883 7.125156 4.719162 3.514309 0.000000 36 H 7.806055 8.863895 8.517272 5.284337 5.202043 37 H 9.093735 8.522295 9.255457 5.683278 6.805678 38 H 11.009833 9.281921 10.905762 7.064994 8.938920 39 H 9.467035 7.469977 9.522398 5.036759 8.088368 40 H 7.143062 6.522891 7.582622 2.782097 5.628250 41 H 3.371854 5.124213 4.131601 3.185920 4.516427 42 H 3.388285 7.770962 4.647657 6.937098 6.028661 43 H 2.134573 7.861045 3.941253 6.556686 4.534351 44 H 2.800195 5.165190 2.693355 3.631604 2.579421 45 H 4.099315 4.605136 3.798213 2.526672 3.094747 46 H 4.288231 7.320814 6.178266 2.622842 3.062951 47 H 4.441880 8.546476 6.759163 3.892475 2.514695 48 H 3.111371 7.776528 5.647431 3.724594 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304483 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294613 4.960210 4.302439 0.000000 40 H 4.753935 4.298274 4.959765 2.479107 0.000000 41 H 8.256803 8.866055 10.171229 7.448362 5.535005 42 H 11.070798 12.231087 13.937433 11.670292 9.564901 43 H 9.656355 11.097756 13.092241 11.580593 9.260358 44 H 5.955230 7.009403 8.973269 8.261358 6.070351 45 H 4.829218 5.475336 7.278096 6.601137 4.538527 46 H 5.804303 6.860691 8.437857 6.353016 4.008980 47 H 5.388530 6.968590 8.867207 7.527346 5.132968 48 H 6.710723 8.105309 9.917957 8.070482 5.680435 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967393 4.507338 0.000000 45 H 4.552384 7.169371 6.067001 1.778024 0.000000 46 H 3.522396 6.479083 6.126363 4.755357 4.377985 47 H 4.895803 6.910309 6.019845 4.914842 4.848757 48 H 3.518346 5.183179 4.621490 4.442040 4.752331 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358663 0.0722456 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866993462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000048 -0.000009 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1618 1399. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000046 -0.000002840 -0.000001205 2 9 -0.000000991 -0.000001309 -0.000000231 3 9 0.000001030 0.000002812 0.000000858 4 8 0.000000271 0.000000836 0.000000316 5 7 -0.000001816 0.000000493 0.000000829 6 7 -0.000002275 0.000001794 0.000001237 7 7 -0.000002633 0.000002110 0.000001333 8 7 0.000000493 -0.000000981 -0.000000588 9 7 0.000001266 0.000001246 0.000000119 10 6 -0.000002567 0.000001971 0.000001783 11 6 -0.000002773 0.000001285 0.000001353 12 6 -0.000001402 -0.000000166 0.000000199 13 6 0.000000087 -0.000000050 -0.000000129 14 6 0.000000420 -0.000001194 -0.000000642 15 6 0.000001925 -0.000000876 -0.000000925 16 6 0.000000657 -0.000001398 -0.000000623 17 6 0.000000224 -0.000002547 -0.000001062 18 6 0.000000517 -0.000001456 -0.000000833 19 6 0.000001191 0.000000807 0.000000074 20 6 0.000000635 -0.000000922 -0.000000575 21 6 0.000000241 -0.000001353 -0.000000583 22 6 0.000000425 -0.000000919 -0.000000421 23 6 0.000000877 0.000000276 -0.000000181 24 6 0.000001422 0.000000748 -0.000000061 25 6 0.000001157 0.000000179 -0.000000272 26 6 -0.000000077 0.000000324 0.000000117 27 6 0.000000274 0.000001530 0.000000603 28 6 0.000000581 0.000001761 0.000000630 29 6 0.000000052 0.000001119 0.000000412 30 6 -0.000000562 0.000000106 0.000000188 31 6 -0.000000227 -0.000000469 0.000000141 32 1 -0.000002750 0.000002932 0.000001939 33 1 -0.000002561 0.000000785 0.000001010 34 1 0.000000506 0.000000555 0.000000024 35 1 0.000000088 -0.000001749 -0.000000748 36 1 0.000000012 -0.000003212 -0.000001321 37 1 -0.000000277 -0.000002211 -0.000000829 38 1 0.000000064 -0.000001234 -0.000000535 39 1 0.000001833 0.000001565 0.000000140 40 1 0.000001526 0.000000589 -0.000000153 41 1 0.000000839 0.000002005 0.000000533 42 1 0.000000092 0.000001448 0.000000524 43 1 -0.000000830 -0.000000483 -0.000000011 44 1 -0.000001788 -0.000000907 0.000000157 45 1 -0.000001449 -0.000000558 0.000000098 46 1 0.000002183 -0.000000191 -0.000000689 47 1 0.000002238 -0.000001623 -0.000001268 48 1 0.000001897 -0.000000624 -0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003212 RMS 0.000001229 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 0.000000068 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= 2.68D-11 DEPred=-1.66D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-9.79930078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023879D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86842 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 -0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85985 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92730 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 -0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 -0.00000 0.00000 0.00000 0.00000 2.10521 A52 2.09825 0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12951 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 -0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 -0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23919 0.00000 0.00000 0.00002 0.00002 1.23921 D6 -0.88045 -0.00000 0.00000 0.00002 0.00002 -0.88043 D7 -2.97873 0.00000 0.00000 0.00002 0.00002 -2.97871 D8 0.00616 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00001 -0.00001 3.08485 D10 -0.00736 0.00000 0.00000 0.00001 0.00001 -0.00736 D11 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D12 -3.07936 0.00000 0.00000 0.00001 0.00001 -3.07935 D13 0.07107 -0.00000 0.00000 0.00001 0.00001 0.07108 D14 -1.57113 -0.00000 0.00000 -0.00002 -0.00002 -1.57115 D15 2.57388 -0.00000 0.00000 -0.00002 -0.00002 2.57386 D16 0.52131 -0.00000 0.00000 -0.00002 -0.00002 0.52129 D17 1.49400 -0.00000 0.00000 -0.00003 -0.00003 1.49397 D18 -0.64418 -0.00000 0.00000 -0.00003 -0.00003 -0.64421 D19 -2.69675 -0.00000 0.00000 -0.00003 -0.00003 -2.69678 D20 -0.00317 0.00000 0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D23 -3.13572 0.00000 0.00000 0.00000 0.00000 -3.13572 D24 0.00498 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D25 3.13729 0.00000 0.00000 -0.00000 -0.00000 3.13729 D26 -0.00672 0.00000 0.00000 0.00000 0.00000 -0.00672 D27 -3.12763 0.00000 0.00000 -0.00000 -0.00000 -3.12763 D28 0.01259 -0.00000 0.00000 -0.00000 -0.00000 0.01259 D29 3.14125 -0.00000 0.00000 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0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.566240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962947 7.948374 6.665672 2 9 0 -2.010537 10.803476 2.889446 3 9 0 2.351592 9.527637 -0.056465 4 8 0 1.107010 8.410761 4.443520 5 7 0 1.133740 11.171719 5.057067 6 7 0 2.183311 10.902747 5.859257 7 7 0 2.699754 12.558015 4.411443 8 7 0 -0.483229 7.355963 6.490844 9 7 0 3.712827 4.223693 12.038431 10 6 0 3.095124 11.758180 5.437215 11 6 0 1.460176 12.154682 4.198888 12 6 0 -0.086834 10.393323 5.138217 13 6 0 -0.044897 9.172991 4.183264 14 6 0 -1.330324 8.308394 4.366560 15 6 0 -1.303914 7.079803 3.447410 16 6 0 -1.463446 7.861293 5.799195 17 6 0 -2.194600 7.256469 8.036334 18 6 0 -0.876032 7.013201 7.769896 19 6 0 2.938070 4.697146 11.319799 20 6 0 0.107410 6.424093 8.696805 21 6 0 -0.143048 6.371262 10.074293 22 6 0 0.779555 5.802781 10.938204 23 6 0 1.975697 5.284850 10.427225 24 6 0 2.242333 5.339647 9.054877 25 6 0 1.310077 5.907219 8.199052 26 6 0 0.061691 9.664239 2.744578 27 6 0 1.175942 9.352367 1.966556 28 6 0 1.266823 9.841248 0.672424 29 6 0 0.287968 10.639828 0.103550 30 6 0 -0.828566 10.956972 0.870724 31 6 0 -0.919296 10.467337 2.162857 32 1 0 4.075977 11.811360 5.887903 33 1 0 0.771426 12.538885 3.458830 34 1 0 0.972242 7.973987 5.304245 35 1 0 -2.195427 8.928847 4.119153 36 1 0 -2.751076 7.052210 8.938979 37 1 0 -1.057142 6.791634 10.479508 38 1 0 0.584295 5.765021 12.003815 39 1 0 3.171253 4.936922 8.667217 40 1 0 1.505691 5.947108 7.133791 41 1 0 1.965951 8.735309 2.374567 42 1 0 0.401511 11.001090 -0.911398 43 1 0 -1.627591 11.577861 0.483137 44 1 0 -0.935385 11.038223 4.904187 45 1 0 -0.170951 10.053484 6.171979 46 1 0 -0.416175 6.479067 3.656002 47 1 0 -2.191948 6.465891 3.611682 48 1 0 -1.283445 7.386403 2.399229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828931 0.000000 3 F 8.713525 5.416118 0.000000 4 O 4.660076 4.226030 4.800653 0.000000 5 N 5.455310 3.836752 5.507666 2.828435 0.000000 6 N 5.988539 5.139844 6.075773 3.061491 1.348130 7 N 7.641762 5.251831 5.409862 4.442699 2.188846 8 N 2.555487 5.214219 7.457857 2.798749 4.385237 9 N 9.343755 12.639398 13.276721 9.055634 10.181660 10 C 7.261126 5.785358 5.975674 4.018114 2.082180 11 C 6.583469 3.947942 5.079765 3.768489 1.345083 12 C 4.072213 2.987613 5.803453 2.416282 1.449926 13 C 4.022071 2.862898 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882705 2.440696 3.840188 15 C 3.723441 3.830976 5.624212 2.928522 5.027617 16 C 1.734033 4.174013 7.184704 2.957535 4.272593 17 C 1.716917 6.253446 9.556122 5.014113 5.939954 18 C 2.539502 6.282681 8.831302 4.117088 5.356482 19 C 8.188613 11.525920 12.373237 8.026638 9.186812 20 C 3.984472 7.575625 9.554479 4.799633 6.069678 21 C 4.696574 8.646043 10.900376 6.117827 7.060250 22 C 6.071608 9.877959 11.714461 7.006405 7.971117 23 C 6.755282 10.156938 11.315931 6.806663 8.012659 24 C 6.293544 9.271077 10.028348 5.655556 7.157131 25 C 4.977580 7.949323 9.074456 4.518073 6.133362 26 C 5.240955 2.369173 3.620518 2.355908 2.961316 27 C 6.417420 3.620924 2.346378 2.650797 3.586514 28 C 7.575814 4.072120 1.344007 4.036459 4.583990 29 C 7.802167 3.615401 2.349706 4.947212 5.053273 30 C 6.869401 2.344325 3.607781 4.795260 4.628416 31 C 5.549506 1.353413 4.062898 3.679245 3.617674 32 H 8.066848 6.859463 6.597303 4.739734 3.123490 33 H 6.730688 3.327937 4.890996 4.257186 2.134192 34 H 4.164115 4.768043 5.749231 0.974567 3.211334 35 H 2.834638 2.249577 6.202396 3.358529 4.122319 36 H 2.452738 7.156622 10.634048 6.077799 6.865230 37 H 4.417633 8.637874 11.406661 6.613492 7.306707 38 H 6.770948 10.732703 12.756606 8.026907 8.819953 39 H 7.120634 9.728825 9.891872 5.845363 7.487145 40 H 4.918630 7.345926 8.076851 3.669617 5.634508 41 H 6.582316 4.511637 2.585811 2.263555 3.718128 42 H 8.834628 4.505935 2.589362 5.990216 6.015634 43 H 7.292468 2.556686 4.508712 5.761354 5.358240 44 H 4.094021 2.295700 6.139557 3.359635 2.079056 45 H 3.531354 3.836872 6.740420 2.705419 2.048340 46 H 4.207496 4.672270 5.544071 2.582967 5.136750 47 H 3.481242 4.401043 6.593432 3.918877 5.940889 48 H 4.619423 3.527798 4.881477 3.307977 5.218765 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482077 6.443341 0.000000 9 N 9.226667 11.342760 7.628482 0.000000 10 C 1.319579 1.359508 5.770118 10.036240 0.000000 11 C 2.201611 1.320761 5.661943 11.376883 2.088952 12 C 2.435769 3.602661 3.348475 10.005734 3.475210 13 C 3.281146 4.363893 2.969622 10.015973 4.256210 14 C 4.615674 5.856861 2.477352 10.048670 5.712435 15 C 5.708997 6.853432 3.164218 10.350397 6.722951 16 C 4.748988 6.427852 1.301753 8.885607 6.008104 17 C 6.099271 8.074709 2.308079 7.753207 7.416333 18 C 5.304592 7.403406 1.381215 6.859984 6.612587 19 C 8.300401 10.467829 6.487943 1.157946 9.191717 20 C 5.693802 7.918937 2.466475 5.385840 6.928480 21 C 6.611568 8.855807 3.731818 4.830907 7.810706 22 C 7.333204 9.587438 4.877091 3.508291 8.431460 23 C 7.243631 9.466404 5.082413 2.596086 8.249685 24 C 6.415883 8.595089 4.250704 3.508461 7.417028 25 C 5.585023 7.778835 2.869282 4.832008 6.711772 26 C 3.966913 4.255791 4.433913 11.371282 4.564712 27 C 4.309477 4.309948 5.216096 11.583685 4.638606 28 C 5.373079 4.838841 6.564552 12.912242 5.451655 29 C 6.065444 5.296611 7.223298 13.976331 6.130156 30 C 5.827505 5.248721 6.683732 13.808657 6.073724 31 C 4.845526 4.746008 5.348109 12.568478 5.338845 32 H 2.099663 2.152073 6.403160 9.774127 1.080750 33 H 3.229925 2.150881 6.134325 12.304626 3.150092 34 H 3.217508 4.979428 1.976959 8.180756 4.341016 35 H 5.108580 6.100745 3.321221 10.943533 6.142666 36 H 6.975636 8.973517 3.350934 7.706437 8.281700 37 H 6.982013 9.175338 4.069064 5.637125 8.205645 38 H 8.167538 10.405001 5.836399 3.487779 9.238098 39 H 6.667213 8.741566 4.893220 3.488135 7.547732 40 H 5.161585 7.248521 2.520725 5.647753 6.258851 41 H 4.109514 4.393223 4.984458 10.807245 4.448887 42 H 7.001876 6.003214 8.298368 14.986528 6.937840 43 H 6.624305 5.926061 7.431455 14.701316 6.846856 44 H 3.264472 3.970743 4.034968 10.906015 4.128857 45 H 2.522220 4.196798 2.734193 9.137038 3.756742 46 H 5.583960 6.872649 2.968126 9.612517 6.585664 47 H 6.624211 7.853811 3.464321 10.531093 7.700261 48 H 6.029500 6.830845 4.169242 11.308390 6.893015 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340055 1.550131 0.000000 14 C 4.754885 2.547283 1.559952 0.000000 15 C 5.827462 3.914018 2.551087 1.534592 0.000000 16 C 5.435231 2.956878 2.518743 1.506672 2.483359 17 C 7.216361 4.762521 4.810450 3.914174 4.677901 18 C 6.681676 4.355892 4.268421 3.669687 4.344124 19 C 10.416640 8.933556 8.936521 8.922322 9.254512 20 C 7.409513 5.334422 5.286936 4.936465 5.475211 21 C 8.398730 6.367494 6.524074 6.143315 6.765000 22 C 9.285918 7.447386 7.593896 7.342764 7.879317 23 C 9.287224 7.637023 7.628072 7.536793 7.918050 24 C 8.404588 6.804769 6.607463 6.599822 6.859133 25 C 7.419881 5.607602 5.350494 5.236922 5.548514 26 C 3.205165 2.506618 1.523976 2.531176 3.006354 27 C 3.594031 3.568981 2.537009 3.623709 3.675209 28 C 4.222003 4.698988 3.806990 4.768801 4.683462 29 C 4.521133 5.054613 4.348157 5.121299 5.137048 30 C 4.213019 4.367994 3.843130 4.414476 4.679499 31 C 3.557308 3.090508 2.553810 3.112280 3.643267 32 H 3.132580 4.461149 5.181543 6.619165 7.568809 33 H 1.081515 2.856639 3.538421 4.810237 5.840269 34 H 4.351793 2.646204 1.931006 2.508564 3.070552 35 H 4.876044 2.762128 2.165294 1.092967 2.159861 36 H 8.138693 5.719004 5.868385 4.950105 5.679117 37 H 8.633966 6.514833 6.807216 6.304230 7.042325 38 H 10.124812 8.307107 8.554015 8.274187 8.860365 39 H 8.659665 7.269201 6.956561 7.080019 7.201767 40 H 6.866564 5.127112 4.638562 4.612615 4.771402 41 H 3.908460 3.821086 2.739792 3.875013 3.818862 42 H 5.344770 6.099649 5.431096 6.173064 6.106077 43 H 4.865576 5.044486 4.688204 5.085151 5.396685 44 H 2.735442 1.091195 2.189016 2.810158 4.234041 45 H 3.311902 1.091434 2.178565 2.765686 4.189232 46 H 6.002335 4.198432 2.770032 2.164948 1.092005 47 H 6.785659 4.710259 3.502132 2.169575 1.092006 48 H 5.788153 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474233 4.227893 0.000000 21 C 4.715942 3.024192 2.501918 3.721187 1.401069 22 C 5.973102 4.402233 3.774157 2.455041 2.421091 23 C 6.315411 5.195673 4.263912 1.438140 2.789754 24 C 5.539943 4.939434 3.765124 2.454939 2.421185 25 C 4.155737 3.758951 2.487257 3.722055 1.400474 26 C 3.861003 6.236256 5.758573 10.318914 6.777141 27 C 4.886593 7.252279 6.584911 10.595251 7.417061 28 C 6.136642 8.537547 7.934973 11.942422 8.798402 29 C 6.574806 8.974370 8.560385 12.966987 9.573350 30 C 5.854582 8.179593 7.946960 12.749751 9.092336 31 C 4.506719 6.814235 6.585728 11.490168 7.752059 32 H 6.804124 8.042569 7.147491 9.022880 7.256866 33 H 5.687866 7.593073 7.199486 11.312915 8.078859 34 H 2.488022 4.243587 3.227796 7.126644 3.828781 35 H 2.120851 4.259244 4.328791 9.803540 5.703661 36 H 3.488675 1.079887 2.209992 6.601592 2.936685 37 H 4.818152 2.734772 2.724681 4.588539 2.160856 38 H 6.861845 5.068292 4.649363 2.673666 3.405601 39 H 6.185299 5.879684 4.636447 2.673585 3.405832 40 H 3.776377 4.027550 2.685850 4.597475 2.150748 41 H 4.924707 7.180025 6.336569 9.862502 6.983308 42 H 7.639925 10.041110 9.638478 13.991999 10.646735 43 H 6.488474 8.720477 8.631212 13.624343 9.850679 44 H 3.342570 5.069283 4.941318 9.816975 6.063132 45 H 2.572006 3.923553 3.506252 8.053348 4.429978 46 H 2.756918 4.791081 4.173835 8.553361 5.068220 47 H 2.695009 4.494727 4.395671 9.426590 5.580973 48 H 3.437686 5.711746 5.399012 10.228874 6.520734 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038056 9.086347 9.047957 7.954695 6.739804 27 C 8.738542 9.656457 9.421636 8.214829 7.122573 28 C 10.120459 11.042323 10.789783 9.564600 8.492856 29 C 10.854591 11.875538 11.751701 10.584787 9.432892 30 C 10.305550 11.423918 11.461395 10.390627 9.153043 31 C 8.942662 10.082207 10.175408 9.153636 7.886725 32 H 8.057338 8.513223 8.222648 7.434719 6.917405 33 H 9.090665 10.065595 10.130637 9.236251 8.169385 34 H 5.154217 6.040923 5.872248 4.756061 3.572894 35 H 6.798323 8.069837 8.394567 7.545691 6.169633 36 H 2.924798 4.245390 5.261257 5.280193 4.283861 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326006 9.129247 8.760768 7.498897 6.507910 42 H 11.933871 12.945208 12.795227 11.608929 10.477277 43 H 11.013756 12.184184 12.307337 11.285670 10.016058 44 H 7.009874 8.170694 8.489973 7.733039 6.498111 45 H 5.365407 6.456690 6.742038 6.029536 4.847060 46 H 6.425004 7.410641 7.279880 6.124851 4.893492 47 H 6.780286 7.933944 8.075626 7.110531 5.798298 48 H 7.825447 8.926249 8.915562 7.804997 6.523212 26 27 28 29 30 26 C 0.000000 27 C 1.394322 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532189 5.462034 6.242909 7.012862 7.067999 33 H 3.045893 3.541809 3.909824 3.885621 3.429390 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969869 5.021929 4.066189 36 H 7.287315 8.326276 9.605112 10.008576 9.167330 37 H 8.326632 9.165935 10.529951 11.148023 10.475258 38 H 10.060343 10.675471 12.061588 12.863431 12.365204 39 H 8.191127 8.268995 9.570579 10.685170 10.631315 40 H 5.930210 6.197164 7.547890 8.539833 8.353053 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746981 3.991176 4.918363 4.970052 4.035695 45 H 3.457270 4.471160 5.688352 6.113938 5.417754 46 H 3.347293 3.693903 4.799842 5.516127 5.289563 47 H 4.007517 4.730842 5.656445 5.989885 5.435207 48 H 2.667807 3.178176 3.938526 4.280684 3.910525 31 32 33 34 35 31 C 0.000000 32 H 6.374568 0.000000 33 H 2.971430 4.165303 0.000000 34 H 4.434302 4.969835 4.927898 0.000000 35 H 2.796883 7.125157 4.719175 3.514304 0.000000 36 H 7.806044 8.863816 8.517256 5.284322 5.202041 37 H 9.093760 8.522288 9.255510 5.683283 6.805696 38 H 11.009860 9.281941 10.905825 7.065003 8.938935 39 H 9.467037 7.470007 9.522410 5.036764 8.088363 40 H 7.143053 6.522887 7.582612 2.782093 5.628240 41 H 3.371853 5.124239 4.131550 3.185920 4.516426 42 H 3.388285 7.771019 4.647638 6.937097 6.028658 43 H 2.134574 7.861088 3.941268 6.556686 4.534349 44 H 2.800188 5.165190 2.693370 3.631616 2.579429 45 H 4.099311 4.605131 3.798219 2.526690 3.094739 46 H 4.288229 7.320803 6.178241 2.622822 3.062951 47 H 4.441881 8.546467 6.759157 3.892457 2.514695 48 H 3.111371 7.776535 5.647417 3.724581 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304462 0.000000 38 H 4.709011 2.464095 0.000000 39 H 6.294624 4.960210 4.302440 0.000000 40 H 4.753948 4.298274 4.959764 2.479107 0.000000 41 H 8.256796 8.866061 10.171235 7.448352 5.534990 42 H 11.070790 12.231105 13.937452 11.670282 9.564885 43 H 9.656345 11.097784 13.092272 11.580593 9.260347 44 H 5.955214 7.009462 8.973339 8.261401 6.070374 45 H 4.829180 5.475382 7.278161 6.601193 4.538560 46 H 5.804317 6.860668 8.437819 6.352962 4.008935 47 H 5.388551 6.968567 8.867167 7.527290 5.132925 48 H 6.710734 8.105299 9.917934 8.070438 5.680398 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485548 5.967386 4.507331 0.000000 45 H 4.552392 7.169373 6.066996 1.778024 0.000000 46 H 3.522390 6.479078 6.126361 4.755360 4.377982 47 H 4.895798 6.910305 6.019845 4.914849 4.848749 48 H 3.518342 5.183174 4.621489 4.442043 4.752326 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358667 0.0722453 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865280962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000077 0.000015 -0.000008 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1109 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3087 1666. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000176 -0.000002949 -0.000001225 2 9 -0.000000997 -0.000001321 -0.000000330 3 9 0.000001011 0.000002820 0.000000868 4 8 0.000000571 0.000000845 0.000000124 5 7 -0.000001946 0.000001141 0.000000804 6 7 -0.000001873 0.000000876 0.000000840 7 7 -0.000003165 0.000002270 0.000001964 8 7 0.000000662 -0.000000780 -0.000000366 9 7 0.000001317 0.000001293 0.000000215 10 6 -0.000002590 0.000002422 0.000001585 11 6 -0.000002387 0.000000835 0.000000938 12 6 -0.000001434 -0.000000367 0.000000398 13 6 -0.000000297 0.000000109 0.000000106 14 6 0.000000615 -0.000000993 -0.000000559 15 6 0.000001716 -0.000000853 -0.000000754 16 6 0.000000172 -0.000001703 -0.000000887 17 6 0.000000140 -0.000002643 -0.000001149 18 6 0.000000443 -0.000001497 -0.000000618 19 6 0.000001134 0.000000774 -0.000000025 20 6 0.000000618 -0.000000854 -0.000000472 21 6 0.000000194 -0.000001443 -0.000000740 22 6 0.000000382 -0.000000755 -0.000000472 23 6 0.000001004 0.000000216 -0.000000199 24 6 0.000001330 0.000000707 -0.000000070 25 6 0.000001172 0.000000230 -0.000000193 26 6 0.000000047 0.000000452 0.000000229 27 6 0.000000651 0.000001359 0.000000310 28 6 0.000000409 0.000001791 0.000000635 29 6 0.000000056 0.000001156 0.000000455 30 6 -0.000000366 0.000000039 0.000000117 31 6 -0.000000665 -0.000000127 -0.000000058 32 1 -0.000002760 0.000002885 0.000001943 33 1 -0.000002504 0.000000758 0.000001033 34 1 0.000000493 0.000000548 0.000000157 35 1 0.000000143 -0.000001704 -0.000000722 36 1 0.000000077 -0.000003234 -0.000001334 37 1 -0.000000218 -0.000002195 -0.000000839 38 1 0.000000093 -0.000001217 -0.000000509 39 1 0.000001801 0.000001569 0.000000167 40 1 0.000001496 0.000000548 -0.000000211 41 1 0.000000856 0.000001952 0.000000611 42 1 0.000000107 0.000001442 0.000000598 43 1 -0.000000800 -0.000000487 0.000000058 44 1 -0.000001847 -0.000000887 0.000000116 45 1 -0.000001462 -0.000000560 0.000000250 46 1 0.000002261 -0.000000227 -0.000000697 47 1 0.000002243 -0.000001618 -0.000001277 48 1 0.000001921 -0.000000623 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003234 RMS 0.000001231 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 0.000000076 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 1.82D-12 DEPred=-3.57D-11 R=-5.10D-02 Trust test=-5.10D-02 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.36203114D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47614 0.52386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 -0.00000 0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 -0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 -0.00000 0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 -0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 0.00000 2.18820 R16 2.04232 0.00000 -0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 0.00000 0.00000 -0.00000 0.00000 2.06206 R20 2.06251 0.00000 -0.00000 0.00000 0.00000 2.06251 R21 2.94788 0.00000 -0.00000 0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 -0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 -0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 -0.00000 0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61814 -0.00000 -0.00000 0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61683 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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 0.000018 0.000004 NO Predicted change in Energy=-3.326256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962958 7.948337 6.665657 2 9 0 -2.010531 10.803484 2.889457 3 9 0 2.351591 9.527645 -0.056466 4 8 0 1.107008 8.410744 4.443512 5 7 0 1.133750 11.171705 5.057067 6 7 0 2.183333 10.902721 5.859238 7 7 0 2.699751 12.558017 4.411446 8 7 0 -0.483231 7.355961 6.490842 9 7 0 3.712835 4.223734 12.038446 10 6 0 3.095137 11.758165 5.437199 11 6 0 1.460172 12.154681 4.198898 12 6 0 -0.086824 10.393309 5.138224 13 6 0 -0.044896 9.172982 4.183263 14 6 0 -1.330327 8.308391 4.366557 15 6 0 -1.303927 7.079806 3.447399 16 6 0 -1.463450 7.861281 5.799189 17 6 0 -2.194610 7.256437 8.036321 18 6 0 -0.876038 7.013188 7.769891 19 6 0 2.938075 4.697177 11.319810 20 6 0 0.107406 6.424092 8.696803 21 6 0 -0.143048 6.371275 10.074292 22 6 0 0.779558 5.802805 10.938208 23 6 0 1.975699 5.284870 10.427231 24 6 0 2.242332 5.339652 9.054883 25 6 0 1.310074 5.907213 8.199054 26 6 0 0.061693 9.664239 2.744580 27 6 0 1.175941 9.352367 1.966555 28 6 0 1.266823 9.841256 0.672426 29 6 0 0.287971 10.639844 0.103559 30 6 0 -0.828561 10.956988 0.870735 31 6 0 -0.919292 10.467345 2.162866 32 1 0 4.075996 11.811341 5.887875 33 1 0 0.771411 12.538894 3.458856 34 1 0 0.972243 7.973974 5.304239 35 1 0 -2.195427 8.928851 4.119155 36 1 0 -2.751089 7.052165 8.938962 37 1 0 -1.057141 6.791652 10.479505 38 1 0 0.584301 5.765057 12.003820 39 1 0 3.171252 4.936924 8.667225 40 1 0 1.505685 5.947092 7.133791 41 1 0 1.965948 8.735303 2.374561 42 1 0 0.401515 11.001113 -0.911387 43 1 0 -1.627583 11.577883 0.483153 44 1 0 -0.935376 11.038211 4.904203 45 1 0 -0.170933 10.053464 6.171985 46 1 0 -0.416191 6.479063 3.655986 47 1 0 -2.191965 6.465898 3.611669 48 1 0 -1.283458 7.386412 2.399220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828941 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660083 4.226031 4.800651 0.000000 5 N 5.455334 3.836746 5.507657 2.828439 0.000000 6 N 5.988573 5.139839 6.075747 3.061488 1.348130 7 N 7.641785 5.251818 5.409861 4.442716 2.188846 8 N 2.555487 5.214215 7.457859 2.798748 4.385230 9 N 9.343754 12.639384 13.276723 9.055629 10.181632 10 C 7.261158 5.785348 5.975653 4.018121 2.082180 11 C 6.583488 3.947930 5.079771 3.768504 1.345083 12 C 4.072234 2.987616 5.803451 2.416282 1.449926 13 C 4.022079 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882706 2.440696 3.840188 15 C 3.723428 3.830975 5.624215 2.928523 5.027618 16 C 1.734033 4.174014 7.184706 2.957537 4.272599 17 C 1.716917 6.253450 9.556125 5.014119 5.939971 18 C 2.539502 6.282679 8.831304 4.117090 5.356484 19 C 8.188612 11.525907 12.373238 8.026634 9.186786 20 C 3.984472 7.575619 9.554482 4.799633 6.069669 21 C 4.696575 8.646030 10.900374 6.117823 7.060233 22 C 6.071608 9.877944 11.714460 7.006400 7.971095 23 C 6.755282 10.156927 11.315933 6.806659 8.012638 24 C 6.293543 9.271072 10.028355 5.655556 7.157117 25 C 4.977579 7.949320 9.074463 4.518074 6.133354 26 C 5.240962 2.369173 3.620518 2.355908 2.961310 27 C 6.417425 3.620924 2.346378 2.650796 3.586507 28 C 7.575818 4.072120 1.344007 4.036458 4.583981 29 C 7.802172 3.615401 2.349706 4.947211 5.053263 30 C 6.869407 2.344324 3.607781 4.795260 4.628406 31 C 5.549514 1.353413 4.062898 3.679245 3.617666 32 H 8.066884 6.859453 6.597274 4.739740 3.123490 33 H 6.730699 3.327922 4.891020 4.257205 2.134192 34 H 4.164123 4.768044 5.749231 0.974567 3.211333 35 H 2.834640 2.249576 6.202398 3.358529 4.122316 36 H 2.452738 7.156628 10.634052 6.077805 6.865252 37 H 4.417634 8.637857 11.406655 6.613487 7.306688 38 H 6.770948 10.732684 12.756601 8.026901 8.819927 39 H 7.120633 9.728823 9.891883 5.845364 7.487132 40 H 4.918628 7.345930 8.076863 3.669623 5.634510 41 H 6.582320 4.511638 2.585811 2.263553 3.718124 42 H 8.834632 4.505934 2.589361 5.990215 6.015623 43 H 7.292475 2.556686 4.508712 5.761354 5.358230 44 H 4.094036 2.295704 6.139560 3.359635 2.079055 45 H 3.531384 3.836879 6.740416 2.705417 2.048341 46 H 4.207482 4.672270 5.544075 2.582968 5.136753 47 H 3.481221 4.401040 6.593436 3.918878 5.940889 48 H 4.619412 3.527796 4.881480 3.307977 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482075 6.443341 0.000000 9 N 9.226639 11.342740 7.628482 0.000000 10 C 1.319579 1.359508 5.770120 10.036218 0.000000 11 C 2.201611 1.320761 5.661938 11.376859 2.088952 12 C 2.435769 3.602661 3.348462 10.005705 3.475211 13 C 3.281142 4.363898 2.969617 10.015962 4.256211 14 C 4.615674 5.856864 2.477353 10.048671 5.712438 15 C 5.708996 6.853438 3.164229 10.350417 6.722954 16 C 4.748999 6.427861 1.301753 8.885607 6.008116 17 C 6.099300 8.074728 2.308079 7.753206 7.416362 18 C 5.304603 7.403414 1.381215 6.859984 6.612601 19 C 8.300377 10.467812 6.487942 1.157946 9.191699 20 C 5.693801 7.918937 2.466475 5.385840 6.928484 21 C 6.611561 8.855795 3.731816 4.830907 7.810702 22 C 7.333189 9.587421 4.877088 3.508291 8.431448 23 C 7.243613 9.466392 5.082412 2.596086 8.249674 24 C 6.415869 8.595088 4.250706 3.508462 7.417023 25 C 5.585017 7.778840 2.869285 4.832008 6.711775 26 C 3.966899 4.255789 4.433911 11.371275 4.564702 27 C 4.309457 4.309951 5.216096 11.583683 4.638593 28 C 5.373055 4.838836 6.564552 12.912240 5.451636 29 C 6.065422 5.296598 7.223298 13.976327 6.130133 30 C 5.827487 5.248705 6.683730 13.808648 6.073704 31 C 4.845513 4.745997 5.348106 12.568468 5.338831 32 H 2.099663 2.152073 6.403166 9.774108 1.080750 33 H 3.229925 2.150880 6.134319 12.304602 3.150092 34 H 3.217503 4.979439 1.976960 8.180751 4.341021 35 H 5.108580 6.100741 3.321219 10.943530 6.142664 36 H 6.975672 8.973542 3.350934 7.706435 8.281735 37 H 6.982007 9.175322 4.069060 5.637125 8.205639 38 H 8.167520 10.404978 5.836397 3.487779 9.238082 39 H 6.667197 8.741569 4.893223 3.488135 7.547728 40 H 5.161585 7.248537 2.520730 5.647753 6.258863 41 H 4.109492 4.393234 4.984459 10.807245 4.448877 42 H 7.001851 6.003198 8.298368 14.986524 6.937815 43 H 6.624289 5.926041 7.431453 14.701305 6.846835 44 H 3.264474 3.970738 4.034950 10.905980 4.128856 45 H 2.522224 4.196797 2.734177 9.137001 3.756745 46 H 5.583959 6.872663 2.968140 9.612544 6.585671 47 H 6.624212 7.853816 3.464335 10.531122 7.700265 48 H 6.029493 6.830849 4.169252 11.308411 6.893013 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340060 1.550130 0.000000 14 C 4.754886 2.547283 1.559951 0.000000 15 C 5.827466 3.914018 2.551087 1.534592 0.000000 16 C 5.435236 2.956880 2.518745 1.506673 2.483358 17 C 7.216374 4.762530 4.810455 3.914174 4.677897 18 C 6.681678 4.355886 4.268420 3.669688 4.344130 19 C 10.416619 8.933528 8.936512 8.922323 9.254531 20 C 7.409506 5.334406 5.286931 4.936465 5.475223 21 C 8.398712 6.367471 6.524065 6.143313 6.765011 22 C 9.285896 7.447359 7.593885 7.342763 7.879331 23 C 9.287207 7.636998 7.628064 7.536794 7.918068 24 C 8.404581 6.804750 6.607459 6.599826 6.859152 25 C 7.419880 5.607588 5.350492 5.236926 5.548531 26 C 3.205166 2.506618 1.523976 2.531176 3.006355 27 C 3.594038 3.568980 2.537009 3.623710 3.675211 28 C 4.222005 4.698987 3.806990 4.768802 4.683465 29 C 4.521127 5.054613 4.348157 5.121301 5.137050 30 C 4.213008 4.367994 3.843130 4.414477 4.679499 31 C 3.557300 3.090509 2.553811 3.112280 3.643267 32 H 3.132580 4.461150 5.181543 6.619168 7.568812 33 H 1.081515 2.856638 3.538430 4.810237 5.840275 34 H 4.351801 2.646198 1.931005 2.508568 3.070561 35 H 4.876038 2.762127 2.165293 1.092967 2.159861 36 H 8.138709 5.719017 5.868391 4.950106 5.679111 37 H 8.633943 6.514808 6.807204 6.304225 7.042332 38 H 10.124784 8.307077 8.554002 8.274184 8.860379 39 H 8.659663 7.269184 6.956559 7.080025 7.201788 40 H 6.866574 5.127106 4.638565 4.612622 4.771420 41 H 3.908473 3.821084 2.739791 3.875014 3.818866 42 H 5.344763 6.099648 5.431097 6.173065 6.106080 43 H 4.865561 5.044486 4.688204 5.085152 5.396685 44 H 2.735436 1.091195 2.189015 2.810154 4.234038 45 H 3.311901 1.091434 2.178565 2.765690 4.189235 46 H 6.002344 4.198432 2.770033 2.164948 1.092005 47 H 6.785661 4.710259 3.502132 2.169575 1.092006 48 H 5.788155 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702042 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758948 2.487256 3.722055 1.400474 26 C 3.861004 6.236260 5.758573 10.318907 6.777138 27 C 4.886594 7.252282 6.584913 10.595248 7.417061 28 C 6.136644 8.537550 7.934975 11.942421 8.798403 29 C 6.574808 8.974374 8.560385 12.966982 9.573350 30 C 5.854583 8.179597 7.946959 12.749743 9.092333 31 C 4.506720 6.814239 6.585727 11.490159 7.752054 32 H 6.804139 8.042603 7.147509 9.022866 7.256875 33 H 5.687867 7.593078 7.199482 11.312893 8.078849 34 H 2.488027 4.243594 3.227799 7.126639 3.828781 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209992 6.601590 2.936684 37 H 4.818148 2.734777 2.724681 4.588539 2.160855 38 H 6.861843 5.068294 4.649363 2.673666 3.405601 39 H 6.185302 5.879681 4.636446 2.673585 3.405832 40 H 3.776380 4.027546 2.685849 4.597475 2.150748 41 H 4.924709 7.180029 6.336572 9.862503 6.983310 42 H 7.639927 10.041114 9.638479 13.991995 10.646734 43 H 6.488475 8.720480 8.631211 13.624334 9.850675 44 H 3.342566 5.069285 4.941305 9.816942 6.063110 45 H 2.572012 3.923567 3.506245 8.053313 4.429958 46 H 2.756918 4.791077 4.173843 8.553386 5.068236 47 H 2.695008 4.494720 4.395679 9.426617 5.580989 48 H 3.437686 5.711742 5.399018 10.228893 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038048 9.086338 9.047951 7.954695 6.739806 27 C 8.738538 9.656452 9.421634 8.214832 7.122578 28 C 10.120454 11.042318 10.789781 9.564603 8.492861 29 C 10.854584 11.875531 11.751697 10.584789 9.432896 30 C 10.305540 11.423907 11.461388 10.390627 9.153045 31 C 8.942652 10.082195 10.175400 9.153634 7.886725 32 H 8.057341 8.513217 8.222641 7.434717 6.917412 33 H 9.090642 10.065569 10.130619 9.236245 8.169383 34 H 5.154214 6.040919 5.872244 4.756060 3.572895 35 H 6.798317 8.069831 8.394565 7.545692 6.169635 36 H 2.924802 4.245392 5.261255 5.280189 4.283856 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326004 9.129244 8.760769 7.498902 6.507916 42 H 11.933864 12.945201 12.795224 11.608932 10.477281 43 H 11.013744 12.184171 12.307329 11.285669 10.016059 44 H 7.009843 8.170660 8.489943 7.733017 6.498094 45 H 5.365380 6.456657 6.742006 6.029509 4.847039 46 H 6.425020 7.410661 7.279904 6.124875 4.893513 47 H 6.780303 7.933965 8.075651 7.110555 5.798318 48 H 7.825457 8.926262 8.915579 7.805016 6.523228 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532177 5.462016 6.242883 7.012834 7.067976 33 H 3.045904 3.541830 3.909843 3.885630 3.429388 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022335 4.969870 5.021930 4.066190 36 H 7.287320 8.326280 9.605116 10.008580 9.167335 37 H 8.326620 9.165927 10.529942 11.148012 10.475244 38 H 10.060331 10.675463 12.061580 12.863420 12.365189 39 H 8.191129 8.269001 9.570587 10.685176 10.631318 40 H 5.930217 6.197174 7.547901 8.539843 8.353061 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970056 4.035699 45 H 3.457270 4.471157 5.688350 6.113937 5.417756 46 H 3.347295 3.693906 4.799845 5.516130 5.289564 47 H 4.007518 4.730844 5.656448 5.989887 5.435207 48 H 2.667808 3.178179 3.938529 4.280686 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374552 0.000000 33 H 2.971428 4.165303 0.000000 34 H 4.434302 4.969839 4.927907 0.000000 35 H 2.796883 7.125157 4.719167 3.514307 0.000000 36 H 7.806050 8.863858 8.517263 5.284330 5.202042 37 H 9.093746 8.522291 9.255480 5.683279 6.805686 38 H 11.009845 9.281932 10.905792 7.064998 8.938927 39 H 9.467038 7.470004 9.522410 5.036763 8.088366 40 H 7.143060 6.522900 7.582623 2.782098 5.628245 41 H 3.371853 5.124225 4.131575 3.185920 4.516427 42 H 3.388285 7.770987 4.647646 6.937097 6.028660 43 H 2.134573 7.861064 3.941258 6.556686 4.534350 44 H 2.800192 5.165190 2.693362 3.631610 2.579424 45 H 4.099314 4.605134 3.798216 2.526681 3.094744 46 H 4.288230 7.320810 6.178253 2.622832 3.062951 47 H 4.441881 8.546473 6.759159 3.892467 2.514695 48 H 3.111371 7.776532 5.647423 3.724588 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304474 0.000000 38 H 4.709016 2.464095 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753940 4.298274 4.959764 2.479107 0.000000 41 H 8.256800 8.866056 10.171230 7.448359 5.535001 42 H 11.070794 12.231094 13.937441 11.670289 9.564895 43 H 9.656349 11.097768 13.092255 11.580595 9.260354 44 H 5.955221 7.009428 8.973301 8.261382 6.070365 45 H 4.829199 5.475355 7.278126 6.601168 4.538548 46 H 5.804311 6.860680 8.437839 6.352988 4.008956 47 H 5.388541 6.968580 8.867188 7.527317 5.132944 48 H 6.710729 8.105304 9.917946 8.070459 5.680416 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485549 5.967390 4.507336 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522393 6.479080 6.126362 4.755358 4.377984 47 H 4.895801 6.910308 6.019845 4.914845 4.848753 48 H 3.518345 5.183177 4.621489 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358665 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865957600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000041 -0.000007 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2393 2230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2961 2762. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000104 -0.000002890 -0.000001173 2 9 -0.000001024 -0.000001308 -0.000000231 3 9 0.000000989 0.000002823 0.000000898 4 8 0.000000424 0.000000814 0.000000233 5 7 -0.000002131 0.000000531 0.000000785 6 7 -0.000001858 0.000001460 0.000001418 7 7 -0.000002862 0.000001883 0.000001739 8 7 0.000000599 -0.000000930 -0.000000597 9 7 0.000001286 0.000001245 0.000000156 10 6 -0.000002677 0.000002369 0.000001395 11 6 -0.000002220 0.000001518 0.000001093 12 6 -0.000001554 -0.000000396 0.000000257 13 6 -0.000000048 -0.000000049 0.000000051 14 6 0.000000498 -0.000001153 -0.000000597 15 6 0.000001845 -0.000000862 -0.000000855 16 6 0.000000441 -0.000001468 -0.000000737 17 6 0.000000143 -0.000002541 -0.000001095 18 6 0.000000393 -0.000001468 -0.000000702 19 6 0.000001106 0.000000846 -0.000000020 20 6 0.000000654 -0.000000894 -0.000000533 21 6 0.000000216 -0.000001403 -0.000000575 22 6 0.000000438 -0.000000877 -0.000000463 23 6 0.000000962 0.000000225 -0.000000141 24 6 0.000001393 0.000000729 -0.000000005 25 6 0.000001213 0.000000197 -0.000000273 26 6 -0.000000043 0.000000343 0.000000226 27 6 0.000000553 0.000001442 0.000000377 28 6 0.000000471 0.000001822 0.000000586 29 6 0.000000069 0.000001103 0.000000476 30 6 -0.000000406 0.000000074 0.000000062 31 6 -0.000000509 -0.000000259 -0.000000003 32 1 -0.000002848 0.000002883 0.000001934 33 1 -0.000002614 0.000000751 0.000000977 34 1 0.000000482 0.000000568 0.000000074 35 1 0.000000107 -0.000001713 -0.000000744 36 1 0.000000057 -0.000003212 -0.000001340 37 1 -0.000000261 -0.000002212 -0.000000841 38 1 0.000000063 -0.000001237 -0.000000541 39 1 0.000001816 0.000001577 0.000000142 40 1 0.000001513 0.000000585 -0.000000183 41 1 0.000000846 0.000001983 0.000000589 42 1 0.000000089 0.000001434 0.000000580 43 1 -0.000000822 -0.000000496 0.000000030 44 1 -0.000001838 -0.000000853 0.000000122 45 1 -0.000001430 -0.000000552 0.000000190 46 1 0.000002217 -0.000000204 -0.000000691 47 1 0.000002249 -0.000001610 -0.000001273 48 1 0.000001908 -0.000000620 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003212 RMS 0.000001228 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 0.000000047 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= -3.50D-11 DEPred=-3.33D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.12611039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 -0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 -0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86842 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85985 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 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0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 0.00000 0.00000 0.00000 0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 -0.00000 0.00000 -0.00000 -0.00000 2.04664 A69 2.08791 -0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 -0.00000 0.00000 -0.00000 -0.00000 2.06788 A73 2.07380 -0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 -0.00000 0.00000 0.00000 0.00000 2.09771 A77 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 -0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23920 0.00000 0.00000 0.00001 0.00001 1.23921 D6 -0.88044 -0.00000 0.00000 0.00001 0.00001 -0.88043 D7 -2.97872 -0.00000 0.00000 0.00001 0.00001 -2.97870 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00000 -0.00000 3.08485 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 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D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13980 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 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=-1.472093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962943 7.948386 6.665679 2 9 0 -2.010539 10.803471 2.889441 3 9 0 2.351599 9.527636 -0.056460 4 8 0 1.107011 8.410764 4.443524 5 7 0 1.133738 11.171725 5.057061 6 7 0 2.183309 10.902760 5.859253 7 7 0 2.699747 12.558024 4.411432 8 7 0 -0.483229 7.355963 6.490847 9 7 0 3.712822 4.223671 12.038426 10 6 0 3.095119 11.758195 5.437208 11 6 0 1.460171 12.154684 4.198876 12 6 0 -0.086835 10.393326 5.138216 13 6 0 -0.044896 9.172993 4.183265 14 6 0 -1.330323 8.308395 4.366563 15 6 0 -1.303913 7.079803 3.447415 16 6 0 -1.463444 7.861296 5.799198 17 6 0 -2.194597 7.256481 8.036341 18 6 0 -0.876031 7.013205 7.769901 19 6 0 2.938066 4.697129 11.319795 20 6 0 0.107410 6.424093 8.696807 21 6 0 -0.143048 6.371254 10.074295 22 6 0 0.779553 5.802768 10.938204 23 6 0 1.975695 5.284839 10.427223 24 6 0 2.242332 5.339643 9.054876 25 6 0 1.310078 5.907220 8.199053 26 6 0 0.061693 9.664238 2.744578 27 6 0 1.175945 9.352367 1.966559 28 6 0 1.266828 9.841246 0.672426 29 6 0 0.287972 10.639823 0.103549 30 6 0 -0.828564 10.956966 0.870720 31 6 0 -0.919296 10.467333 2.162855 32 1 0 4.075971 11.811381 5.887897 33 1 0 0.771421 12.538880 3.458816 34 1 0 0.972243 7.973991 5.304249 35 1 0 -2.195426 8.928848 4.119155 36 1 0 -2.751072 7.052226 8.938987 37 1 0 -1.057143 6.791624 10.479511 38 1 0 0.584292 5.765003 12.003815 39 1 0 3.171253 4.936920 8.667215 40 1 0 1.505692 5.947115 7.133792 41 1 0 1.965955 8.735312 2.374572 42 1 0 0.401516 11.001084 -0.911399 43 1 0 -1.627590 11.577852 0.483131 44 1 0 -0.935388 11.038224 4.904185 45 1 0 -0.170949 10.053490 6.171979 46 1 0 -0.416174 6.479067 3.656008 47 1 0 -2.191947 6.465891 3.611689 48 1 0 -1.283445 7.386401 2.399234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828929 0.000000 3 F 8.713526 5.416118 0.000000 4 O 4.660074 4.226031 4.800652 0.000000 5 N 5.455305 3.836752 5.507660 2.828435 0.000000 6 N 5.988536 5.139845 6.075768 3.061495 1.348130 7 N 7.641757 5.251829 5.409854 4.442702 2.188846 8 N 2.555487 5.214222 7.457858 2.798750 4.385243 9 N 9.343755 12.639405 13.276718 9.055636 10.181678 10 C 7.261122 5.785357 5.975668 4.018118 2.082180 11 C 6.583464 3.947940 5.079755 3.768489 1.345083 12 C 4.072208 2.987616 5.803451 2.416282 1.449926 13 C 4.022068 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882707 2.440697 3.840187 15 C 3.723445 3.830974 5.624216 2.928523 5.027617 16 C 1.734033 4.174014 7.184705 2.957535 4.272594 17 C 1.716917 6.253447 9.556122 5.014112 5.939954 18 C 2.539502 6.282684 8.831302 4.117088 5.356487 19 C 8.188613 11.525926 12.373234 8.026640 9.186829 20 C 3.984472 7.575629 9.554478 4.799634 6.069687 21 C 4.696575 8.646051 10.900377 6.117829 7.060265 22 C 6.071608 9.877967 11.714462 7.006407 7.971134 23 C 6.755283 10.156944 11.315929 6.806664 8.012674 24 C 6.293544 9.271080 10.028344 5.655556 7.157142 25 C 4.977580 7.949324 9.074452 4.518071 6.133369 26 C 5.240954 2.369173 3.620518 2.355908 2.961313 27 C 6.417420 3.620924 2.346378 2.650797 3.586510 28 C 7.575814 4.072120 1.344007 4.036459 4.583985 29 C 7.802168 3.615401 2.349706 4.947212 5.053268 30 C 6.869401 2.344325 3.607781 4.795260 4.628413 31 C 5.549505 1.353413 4.062899 3.679246 3.617672 32 H 8.066845 6.859463 6.597297 4.739740 3.123490 33 H 6.730682 3.327932 4.890983 4.257184 2.134192 34 H 4.164113 4.768044 5.749230 0.974567 3.211337 35 H 2.834638 2.249576 6.202399 3.358529 4.122317 36 H 2.452737 7.156622 10.634048 6.077798 6.865228 37 H 4.417634 8.637884 11.406664 6.613496 7.306723 38 H 6.770948 10.732713 12.756607 8.026910 8.819973 39 H 7.120634 9.728826 9.891866 5.845362 7.487153 40 H 4.918630 7.345923 8.076845 3.669613 5.634510 41 H 6.582316 4.511638 2.585811 2.263554 3.718124 42 H 8.834629 4.505935 2.589362 5.990216 6.015629 43 H 7.292468 2.556686 4.508712 5.761354 5.358237 44 H 4.094012 2.295703 6.139557 3.359635 2.079056 45 H 3.531350 3.836876 6.740417 2.705418 2.048340 46 H 4.207499 4.672268 5.544074 2.582969 5.136751 47 H 3.481248 4.401040 6.593437 3.918878 5.940888 48 H 4.619426 3.527794 4.881482 3.307978 5.218764 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482087 6.443348 0.000000 9 N 9.226690 11.342786 7.628482 0.000000 10 C 1.319579 1.359508 5.770128 10.036269 0.000000 11 C 2.201611 1.320761 5.661948 11.376904 2.088952 12 C 2.435769 3.602661 3.348479 10.005745 3.475211 13 C 3.281148 4.363893 2.969624 10.015976 4.256212 14 C 4.615676 5.856861 2.477352 10.048669 5.712437 15 C 5.709001 6.853432 3.164216 10.350391 6.722955 16 C 4.748992 6.427854 1.301753 8.885607 6.008108 17 C 6.099273 8.074709 2.308079 7.753207 7.416334 18 C 5.304599 7.403412 1.381215 6.859984 6.612595 19 C 8.300423 10.467853 6.487942 1.157947 9.191743 20 C 5.693815 7.918949 2.466475 5.385840 6.928495 21 C 6.611586 8.855824 3.731819 4.830907 7.810726 22 C 7.333225 9.587459 4.877091 3.508291 8.431483 23 C 7.243651 9.466425 5.082413 2.596086 8.249709 24 C 6.415899 8.595105 4.250703 3.508461 7.417047 25 C 5.585035 7.778846 2.869281 4.832008 6.711786 26 C 3.966913 4.255788 4.433915 11.371285 4.564711 27 C 4.309475 4.309944 5.216097 11.583686 4.638604 28 C 5.373074 4.838833 6.564553 12.912242 5.451650 29 C 6.065440 5.296604 7.223299 13.976333 6.130150 30 C 5.827502 5.248715 6.683734 13.808660 6.073719 31 C 4.845526 4.746005 5.348111 12.568482 5.338843 32 H 2.099662 2.152073 6.403172 9.774161 1.080750 33 H 3.229926 2.150881 6.134328 12.304644 3.150092 34 H 3.217515 4.979433 1.976960 8.180758 4.341023 35 H 5.108581 6.100743 3.321221 10.943534 6.142666 36 H 6.975636 8.973516 3.350934 7.706438 8.281700 37 H 6.982031 9.175357 4.069066 5.637124 8.205664 38 H 8.167561 10.405026 5.836401 3.487779 9.238124 39 H 6.667228 8.741581 4.893218 3.488135 7.547751 40 H 5.161592 7.248526 2.520722 5.647753 6.258860 41 H 4.109511 4.393220 4.984458 10.807243 4.448885 42 H 7.001871 6.003205 8.298369 14.986529 6.937833 43 H 6.624303 5.926055 7.431457 14.701320 6.846851 44 H 3.264472 3.970743 4.034971 10.906025 4.128856 45 H 2.522219 4.196798 2.734199 9.137049 3.756742 46 H 5.583964 6.872652 2.968123 9.612510 6.585669 47 H 6.624215 7.853811 3.464318 10.531085 7.700264 48 H 6.029502 6.830845 4.169241 11.308385 6.893018 11 12 13 14 15 11 C 0.000000 12 C 2.525464 0.000000 13 C 3.340053 1.550131 0.000000 14 C 4.754883 2.547283 1.559952 0.000000 15 C 5.827459 3.914017 2.551087 1.534592 0.000000 16 C 5.435231 2.956878 2.518743 1.506672 2.483358 17 C 7.216361 4.762519 4.810449 3.914174 4.677903 18 C 6.681681 4.355894 4.268422 3.669687 4.344123 19 C 10.416659 8.933566 8.936525 8.922321 9.254506 20 C 7.409522 5.334427 5.286937 4.936464 5.475208 21 C 8.398745 6.367503 6.524079 6.143316 6.764997 22 C 9.285936 7.447396 7.593901 7.342765 7.879313 23 C 9.287240 7.637032 7.628075 7.536792 7.918046 24 C 8.404599 6.804775 6.607464 6.599821 6.859128 25 C 7.419889 5.607605 5.350493 5.236920 5.548510 26 C 3.205160 2.506618 1.523976 2.531176 3.006354 27 C 3.594024 3.568980 2.537009 3.623711 3.675212 28 C 4.221994 4.698987 3.806990 4.768802 4.683465 29 C 4.521124 5.054613 4.348157 5.121301 5.137050 30 C 4.213011 4.367994 3.843130 4.414477 4.679499 31 C 3.557303 3.090509 2.553811 3.112280 3.643266 32 H 3.132580 4.461149 5.181546 6.619168 7.568814 33 H 1.081515 2.856639 3.538418 4.810232 5.840263 34 H 4.351795 2.646205 1.931006 2.508564 3.070553 35 H 4.876041 2.762127 2.165294 1.092967 2.159861 36 H 8.138691 5.719001 5.868384 4.950106 5.679119 37 H 8.633983 6.514844 6.807222 6.304233 7.042324 38 H 10.124834 8.307120 8.554021 8.274189 8.860361 39 H 8.659675 7.269205 6.956560 7.080016 7.201761 40 H 6.866565 5.127110 4.638558 4.612611 4.771398 41 H 3.908454 3.821085 2.739792 3.875014 3.818866 42 H 5.344760 6.099648 5.431097 6.173065 6.106079 43 H 4.865569 5.044487 4.688204 5.085151 5.396684 44 H 2.735443 1.091195 2.189016 2.810156 4.234040 45 H 3.311903 1.091435 2.178565 2.765688 4.189233 46 H 6.002333 4.198432 2.770033 2.164948 1.092005 47 H 6.785656 4.710259 3.502132 2.169575 1.092006 48 H 5.788149 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474234 4.227893 0.000000 21 C 4.715943 3.024191 2.501919 3.721187 1.401069 22 C 5.973102 4.402233 3.774157 2.455041 2.421091 23 C 6.315411 5.195673 4.263913 1.438140 2.789754 24 C 5.539942 4.939435 3.765124 2.454939 2.421185 25 C 4.155736 3.758952 2.487257 3.722055 1.400474 26 C 3.861003 6.236256 5.758574 10.318916 6.777142 27 C 4.886593 7.252279 6.584912 10.595251 7.417061 28 C 6.136643 8.537547 7.934974 11.942422 8.798402 29 C 6.574807 8.974371 8.560386 12.966988 9.573351 30 C 5.854583 8.179594 7.946961 12.749754 9.092338 31 C 4.506720 6.814235 6.585730 11.490172 7.752061 32 H 6.804129 8.042571 7.147500 9.022911 7.256882 33 H 5.687865 7.593072 7.199489 11.312931 8.078867 34 H 2.488021 4.243586 3.227796 7.126645 3.828782 35 H 2.120851 4.259244 4.328791 9.803540 5.703661 36 H 3.488675 1.079887 2.209992 6.601593 2.936686 37 H 4.818154 2.734771 2.724681 4.588538 2.160856 38 H 6.861846 5.068291 4.649363 2.673666 3.405601 39 H 6.185298 5.879686 4.636447 2.673585 3.405832 40 H 3.776374 4.027551 2.685850 4.597475 2.150748 41 H 4.924708 7.180025 6.336569 9.862501 6.983307 42 H 7.639926 10.041111 9.638479 13.991999 10.646736 43 H 6.488475 8.720477 8.631214 13.624347 9.850682 44 H 3.342568 5.069279 4.941318 9.816984 6.063136 45 H 2.572007 3.923551 3.506255 8.053359 4.429984 46 H 2.756918 4.791083 4.173834 8.553354 5.068217 47 H 2.695009 4.494729 4.395670 9.426582 5.580969 48 H 3.437686 5.711747 5.399012 10.228868 6.520732 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038060 9.086351 9.047959 7.954695 6.739803 27 C 8.738545 9.656459 9.421636 8.214827 7.122571 28 C 10.120461 11.042325 10.789782 9.564597 8.492853 29 C 10.854595 11.875542 11.751702 10.584785 9.432890 30 C 10.305555 11.423923 11.461397 10.390627 9.153042 31 C 8.942668 10.082212 10.175411 9.153636 7.886725 32 H 8.057359 8.513249 8.222675 7.434742 6.917422 33 H 9.090678 10.065611 10.130651 9.236259 8.169389 34 H 5.154219 6.040926 5.872249 4.756061 3.572893 35 H 6.798326 8.069839 8.394568 7.545690 6.169632 36 H 2.924797 4.245390 5.261258 5.280195 4.283863 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326007 9.129247 8.760767 7.498894 6.507907 42 H 11.933874 12.945211 12.795228 11.608926 10.477274 43 H 11.013762 12.184190 12.307341 11.285671 10.016058 44 H 7.009882 8.170704 8.489982 7.733044 6.498113 45 H 5.365418 6.456701 6.742048 6.029542 4.847063 46 H 6.425000 7.410636 7.279874 6.124845 4.893487 47 H 6.780282 7.933938 8.075619 7.110524 5.798293 48 H 7.825445 8.926246 8.915558 7.804992 6.523208 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381536 2.718915 2.393321 1.384769 32 H 5.532189 5.462032 6.242905 7.012857 7.067995 33 H 3.045885 3.541798 3.909812 3.885608 3.429379 34 H 3.199680 3.616848 5.002720 5.884060 5.638903 35 H 2.743145 4.022336 4.969871 5.021931 4.066190 36 H 7.287314 8.326276 9.605112 10.008576 9.167331 37 H 8.326638 9.165940 10.529955 11.148029 10.475265 38 H 10.060348 10.675474 12.061591 12.863436 12.365211 39 H 8.191125 8.268991 9.570575 10.685166 10.631313 40 H 5.930205 6.197159 7.547885 8.539828 8.353049 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746982 3.991176 4.918363 4.970054 4.035697 45 H 3.457270 4.471158 5.688351 6.113937 5.417755 46 H 3.347293 3.693905 4.799844 5.516128 5.289562 47 H 4.007517 4.730845 5.656449 5.989887 5.435207 48 H 2.667807 3.178180 3.938530 4.280685 3.910524 31 32 33 34 35 31 C 0.000000 32 H 6.374567 0.000000 33 H 2.971421 4.165303 0.000000 34 H 4.434302 4.969843 4.927897 0.000000 35 H 2.796883 7.125158 4.719170 3.514304 0.000000 36 H 7.806044 8.863816 8.517253 5.284321 5.202041 37 H 9.093768 8.522309 9.255526 5.683286 6.805699 38 H 11.009868 9.281970 10.905844 7.065006 8.938938 39 H 9.467035 7.470030 9.522416 5.036763 8.088361 40 H 7.143050 6.522899 7.582610 2.782089 5.628236 41 H 3.371854 5.124239 4.131541 3.185919 4.516428 42 H 3.388285 7.771013 4.647626 6.937097 6.028661 43 H 2.134573 7.861084 3.941259 6.556686 4.534351 44 H 2.800191 5.165189 2.693373 3.631616 2.579426 45 H 4.099313 4.605129 3.798221 2.526690 3.094740 46 H 4.288228 7.320811 6.178236 2.622822 3.062951 47 H 4.441880 8.546472 6.759151 3.892457 2.514695 48 H 3.111370 7.776539 5.647409 3.724581 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304458 0.000000 38 H 4.709009 2.464095 0.000000 39 H 6.294626 4.960209 4.302439 0.000000 40 H 4.753950 4.298274 4.959764 2.479107 0.000000 41 H 8.256795 8.866064 10.171236 7.448347 5.534985 42 H 11.070790 12.231111 13.937457 11.670278 9.564879 43 H 9.656345 11.097793 13.092280 11.580591 9.260343 44 H 5.955209 7.009472 8.973351 8.261404 6.070371 45 H 4.829177 5.475394 7.278174 6.601197 4.538560 46 H 5.804320 6.860666 8.437814 6.352955 4.008931 47 H 5.388554 6.968563 8.867160 7.527284 5.132921 48 H 6.710736 8.105298 9.917931 8.070432 5.680394 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485548 5.967388 4.507334 0.000000 45 H 4.552390 7.169372 6.066998 1.778024 0.000000 46 H 3.522393 6.479079 6.126360 4.755359 4.377984 47 H 4.895802 6.910308 6.019844 4.914847 4.848751 48 H 3.518347 5.183176 4.621488 4.442042 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358668 0.0722452 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8863199918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000053 0.000009 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2926 2791. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000012 -0.000003002 -0.000001266 2 9 -0.000000927 -0.000001319 -0.000000294 3 9 0.000000995 0.000002803 0.000000846 4 8 0.000000446 0.000000801 0.000000167 5 7 -0.000001701 0.000000999 0.000000769 6 7 -0.000002211 0.000001137 0.000000625 7 7 -0.000002953 0.000002440 0.000001625 8 7 0.000000700 -0.000000759 -0.000000231 9 7 0.000001289 0.000001370 0.000000182 10 6 -0.000002439 0.000002054 0.000001846 11 6 -0.000002956 0.000000823 0.000001400 12 6 -0.000001266 -0.000000170 0.000000293 13 6 -0.000000209 0.000000127 0.000000096 14 6 0.000000672 -0.000001027 -0.000000623 15 6 0.000001781 -0.000000897 -0.000000802 16 6 0.000000264 -0.000001593 -0.000000771 17 6 0.000000242 -0.000002710 -0.000001174 18 6 0.000000512 -0.000001481 -0.000000744 19 6 0.000001316 0.000000612 0.000000156 20 6 0.000000575 -0.000000880 -0.000000467 21 6 0.000000202 -0.000001382 -0.000000852 22 6 0.000000295 -0.000000701 -0.000000414 23 6 0.000000940 0.000000285 -0.000000215 24 6 0.000001326 0.000000744 -0.000000274 25 6 0.000001092 0.000000195 -0.000000190 26 6 -0.000000038 0.000000395 0.000000137 27 6 0.000000512 0.000001364 0.000000423 28 6 0.000000469 0.000001781 0.000000621 29 6 0.000000050 0.000001169 0.000000460 30 6 -0.000000387 0.000000062 0.000000188 31 6 -0.000000555 -0.000000239 -0.000000003 32 1 -0.000002642 0.000002897 0.000001933 33 1 -0.000002483 0.000000827 0.000001084 34 1 0.000000479 0.000000545 0.000000110 35 1 0.000000105 -0.000001690 -0.000000738 36 1 0.000000050 -0.000003256 -0.000001338 37 1 -0.000000217 -0.000002183 -0.000000821 38 1 0.000000110 -0.000001188 -0.000000470 39 1 0.000001832 0.000001534 0.000000165 40 1 0.000001494 0.000000516 -0.000000173 41 1 0.000000822 0.000001951 0.000000582 42 1 0.000000116 0.000001457 0.000000572 43 1 -0.000000799 -0.000000460 0.000000048 44 1 -0.000001811 -0.000000933 0.000000133 45 1 -0.000001468 -0.000000567 0.000000162 46 1 0.000002223 -0.000000202 -0.000000695 47 1 0.000002222 -0.000001635 -0.000001273 48 1 0.000001917 -0.000000616 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003256 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000130 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= 6.41D-11 DEPred=-1.47D-11 R=-4.36D+00 Trust test=-4.36D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.54647878D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21551 0.78449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 -0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 -0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 -0.00000 0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 -0.00000 0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 -0.00000 0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 -0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18820 -0.00000 -0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 -0.00000 0.00000 2.04232 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 -0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 -0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 -0.00000 0.00000 -0.00000 2.06251 R21 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 -0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 -0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 -0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R31 2.78590 -0.00000 -0.00000 0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 -0.00000 0.00000 2.71769 R33 2.64764 -0.00000 -0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 -0.00000 0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 0.00000 2.04970 R37 2.64569 0.00000 -0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 0.00000 0.00000 -0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 -0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 -0.00000 0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 -0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 -0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86842 -0.00000 -0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 -0.00000 -0.00000 0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 -0.00000 -0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 -0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 -0.00000 0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 -0.00000 -0.00000 -0.00000 1.90217 A17 1.85985 0.00000 0.00000 -0.00000 0.00000 1.85986 A18 1.93283 0.00000 -0.00000 0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 0.00000 -0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 -0.00000 0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 0.00000 1.91947 A25 1.90678 0.00000 -0.00000 0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 0.00000 1.93817 A28 1.92730 -0.00000 0.00000 -0.00000 0.00000 1.92731 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 -0.00000 0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 -0.00000 0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 -0.00000 0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 -0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 -0.00000 0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 -0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 0.00000 -0.00000 0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 -0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 -0.00000 0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 0.00000 2.15781 A42 1.92598 0.00000 -0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 -0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 -0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 -0.00000 0.00000 -0.00000 2.11061 A49 2.09080 0.00000 -0.00000 -0.00000 -0.00000 2.09080 A50 2.08177 0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10521 0.00000 -0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 -0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 -0.00000 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2.06788 A73 2.07380 -0.00000 -0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 0.00000 -0.00000 0.00000 -0.00000 2.06231 A76 2.09771 -0.00000 -0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 0.00000 0.00000 -0.00000 0.00000 2.12317 A78 2.07887 0.00000 -0.00000 0.00000 0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 -0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 -0.00000 0.00000 2.07847 A82 2.05551 0.00000 -0.00000 0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 0.00000 2.14914 A84 3.14160 -0.00000 -0.00000 0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 -0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 0.00000 -0.00000 0.00000 -0.00000 3.12092 D3 0.00716 0.00000 0.00000 -0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 -0.00000 0.00000 -3.11270 D5 1.23921 -0.00000 -0.00001 -0.00000 -0.00001 1.23920 D6 -0.88043 0.00000 -0.00001 -0.00000 -0.00001 -0.88044 D7 -2.97870 0.00000 -0.00001 -0.00000 -0.00001 -2.97871 D8 0.00615 0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08485 0.00000 0.00000 -0.00000 0.00000 3.08486 D10 -0.00736 -0.00000 -0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D12 -3.07935 -0.00000 -0.00000 0.00000 -0.00000 -3.07935 D13 0.07108 0.00000 -0.00000 -0.00000 -0.00000 0.07107 D14 -1.57115 0.00000 0.00001 -0.00000 0.00001 -1.57114 D15 2.57385 0.00000 0.00001 -0.00000 0.00001 2.57387 D16 0.52129 0.00000 0.00001 -0.00000 0.00001 0.52130 D17 1.49397 0.00000 0.00001 0.00000 0.00001 1.49398 D18 -0.64421 0.00000 0.00001 0.00000 0.00001 -0.64420 D19 -2.69678 0.00000 0.00001 0.00000 0.00001 -2.69677 D20 -0.00317 0.00000 -0.00000 0.00000 0.00000 -0.00317 D21 3.13163 0.00000 -0.00000 0.00000 0.00000 3.13163 D22 -0.00104 -0.00000 -0.00000 0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 -0.00000 0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 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0.00000 -0.01128 D80 3.11207 -0.00000 -0.00000 -0.00000 -0.00000 3.11207 D81 -3.13261 -0.00000 -0.00000 -0.00000 -0.00000 -3.13261 D82 0.00108 -0.00000 -0.00000 -0.00000 -0.00000 0.00108 D83 0.00787 -0.00000 0.00000 0.00000 0.00000 0.00787 D84 3.14156 -0.00000 0.00000 -0.00000 0.00000 3.14156 D85 0.00694 -0.00000 -0.00000 -0.00000 -0.00000 0.00694 D86 3.13934 -0.00000 -0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11661 D88 0.01579 0.00000 0.00000 0.00000 0.00000 0.01579 D89 3.13865 -0.00000 -0.00000 0.00000 -0.00000 3.13864 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00620 -0.00000 0.00000 0.00000 0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 -0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 -0.00000 0.00000 0.00000 0.00000 3.14089 D97 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 -0.00000 -0.00000 -0.00000 -0.00000 -3.13383 D99 3.13784 0.00000 -0.00000 -0.00000 -0.00000 3.13784 D100 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 0.00000 -0.00000 0.00000 -0.00000 -3.11103 D102 0.02611 0.00000 -0.00000 0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 0.00000 -0.00000 0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 -0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 -0.00000 0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D116 3.13980 -0.00000 -0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 -0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 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 0.000020 0.000004 NO Predicted change in Energy=-7.341258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962954 7.948348 6.665662 2 9 0 -2.010533 10.803481 2.889454 3 9 0 2.351592 9.527643 -0.056465 4 8 0 1.107008 8.410748 4.443514 5 7 0 1.133747 11.171709 5.057066 6 7 0 2.183327 10.902730 5.859242 7 7 0 2.699749 12.558018 4.411443 8 7 0 -0.483231 7.355961 6.490843 9 7 0 3.712832 4.223721 12.038442 10 6 0 3.095132 11.758172 5.437201 11 6 0 1.460171 12.154682 4.198894 12 6 0 -0.086826 10.393312 5.138222 13 6 0 -0.044896 9.172984 4.183264 14 6 0 -1.330326 8.308392 4.366558 15 6 0 -1.303924 7.079804 3.447402 16 6 0 -1.463449 7.861284 5.799191 17 6 0 -2.194607 7.256447 8.036326 18 6 0 -0.876036 7.013192 7.769893 19 6 0 2.938073 4.697167 11.319807 20 6 0 0.107407 6.424092 8.696804 21 6 0 -0.143047 6.371271 10.074293 22 6 0 0.779558 5.802798 10.938207 23 6 0 1.975698 5.284864 10.427229 24 6 0 2.242331 5.339649 9.054881 25 6 0 1.310074 5.907214 8.199053 26 6 0 0.061693 9.664238 2.744579 27 6 0 1.175942 9.352367 1.966556 28 6 0 1.266824 9.841254 0.672426 29 6 0 0.287972 10.639840 0.103557 30 6 0 -0.828561 10.956984 0.870732 31 6 0 -0.919293 10.467343 2.162863 32 1 0 4.075990 11.811350 5.887880 33 1 0 0.771413 12.538891 3.458848 34 1 0 0.972243 7.973977 5.304241 35 1 0 -2.195427 8.928850 4.119155 36 1 0 -2.751085 7.052180 8.938967 37 1 0 -1.057140 6.791648 10.479506 38 1 0 0.584300 5.765048 12.003819 39 1 0 3.171251 4.936921 8.667222 40 1 0 1.505685 5.947095 7.133791 41 1 0 1.965949 8.735305 2.374564 42 1 0 0.401516 11.001108 -0.911390 43 1 0 -1.627584 11.577877 0.483149 44 1 0 -0.935379 11.038213 4.904199 45 1 0 -0.170937 10.053469 6.171983 46 1 0 -0.416188 6.479063 3.655991 47 1 0 -2.191961 6.465896 3.611673 48 1 0 -1.283454 7.386409 2.399223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828938 0.000000 3 F 8.713528 5.416118 0.000000 4 O 4.660081 4.226031 4.800652 0.000000 5 N 5.455327 3.836747 5.507658 2.828438 0.000000 6 N 5.988564 5.139840 6.075752 3.061490 1.348130 7 N 7.641778 5.251820 5.409860 4.442713 2.188846 8 N 2.555487 5.214216 7.457859 2.798748 4.385233 9 N 9.343754 12.639389 13.276722 9.055630 10.181642 10 C 7.261149 5.785350 5.975657 4.018121 2.082180 11 C 6.583482 3.947932 5.079768 3.768502 1.345083 12 C 4.072227 2.987616 5.803451 2.416282 1.449926 13 C 4.022077 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882706 2.440697 3.840188 15 C 3.723432 3.830975 5.624215 2.928523 5.027617 16 C 1.734033 4.174014 7.184706 2.957536 4.272597 17 C 1.716917 6.253449 9.556125 5.014117 5.939966 18 C 2.539502 6.282679 8.831304 4.117089 5.356484 19 C 8.188612 11.525911 12.373238 8.026635 9.186795 20 C 3.984472 7.575621 9.554481 4.799633 6.069673 21 C 4.696575 8.646034 10.900374 6.117824 7.060238 22 C 6.071608 9.877948 11.714460 7.006401 7.971102 23 C 6.755282 10.156931 11.315932 6.806660 8.012645 24 C 6.293543 9.271074 10.028353 5.655556 7.157123 25 C 4.977579 7.949321 9.074461 4.518074 6.133358 26 C 5.240960 2.369173 3.620518 2.355908 2.961311 27 C 6.417424 3.620924 2.346378 2.650796 3.586508 28 C 7.575817 4.072120 1.344007 4.036458 4.583982 29 C 7.802171 3.615401 2.349706 4.947212 5.053264 30 C 6.869406 2.344325 3.607781 4.795260 4.628407 31 C 5.549512 1.353413 4.062899 3.679246 3.617667 32 H 8.066874 6.859455 6.597280 4.739740 3.123490 33 H 6.730694 3.327924 4.891012 4.257201 2.134192 34 H 4.164121 4.768044 5.749231 0.974567 3.211334 35 H 2.834639 2.249576 6.202398 3.358529 4.122316 36 H 2.452738 7.156626 10.634051 6.077803 6.865245 37 H 4.417634 8.637862 11.406656 6.613488 7.306694 38 H 6.770948 10.732690 12.756602 8.026902 8.819935 39 H 7.120633 9.728824 9.891880 5.845364 7.487138 40 H 4.918628 7.345929 8.076860 3.669621 5.634511 41 H 6.582319 4.511638 2.585811 2.263553 3.718124 42 H 8.834631 4.505935 2.589361 5.990215 6.015624 43 H 7.292473 2.556686 4.508712 5.761354 5.358231 44 H 4.094030 2.295703 6.139559 3.359635 2.079055 45 H 3.531376 3.836878 6.740416 2.705417 2.048341 46 H 4.207486 4.672270 5.544075 2.582968 5.136753 47 H 3.481228 4.401040 6.593436 3.918878 5.940889 48 H 4.619416 3.527796 4.881480 3.307977 5.218763 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482078 6.443343 0.000000 9 N 9.226650 11.342749 7.628482 0.000000 10 C 1.319579 1.359508 5.770122 10.036229 0.000000 11 C 2.201611 1.320761 5.661940 11.376869 2.088952 12 C 2.435769 3.602661 3.348465 10.005713 3.475211 13 C 3.281143 4.363897 2.969618 10.015965 4.256211 14 C 4.615675 5.856863 2.477353 10.048671 5.712438 15 C 5.708997 6.853437 3.164227 10.350412 6.722955 16 C 4.748997 6.427859 1.301753 8.885607 6.008114 17 C 6.099293 8.074723 2.308079 7.753206 7.416355 18 C 5.304601 7.403413 1.381215 6.859984 6.612599 19 C 8.300387 10.467820 6.487942 1.157946 9.191708 20 C 5.693803 7.918939 2.466475 5.385840 6.928486 21 C 6.611565 8.855800 3.731816 4.830907 7.810706 22 C 7.333195 9.587428 4.877089 3.508291 8.431454 23 C 7.243621 9.466399 5.082412 2.596086 8.249681 24 C 6.415876 8.595092 4.250705 3.508462 7.417029 25 C 5.585022 7.778842 2.869284 4.832008 6.711779 26 C 3.966903 4.255789 4.433912 11.371277 4.564704 27 C 4.309461 4.309950 5.216097 11.583683 4.638596 28 C 5.373059 4.838836 6.564552 12.912241 5.451639 29 C 6.065426 5.296599 7.223298 13.976328 6.130137 30 C 5.827490 5.248707 6.683731 13.808651 6.073707 31 C 4.845516 4.745999 5.348107 12.568471 5.338833 32 H 2.099663 2.152073 6.403167 9.774119 1.080750 33 H 3.229925 2.150880 6.134321 12.304611 3.150092 34 H 3.217506 4.979438 1.976960 8.180752 4.341022 35 H 5.108580 6.100741 3.321220 10.943531 6.142664 36 H 6.975663 8.973535 3.350934 7.706436 8.281726 37 H 6.982010 9.175327 4.069061 5.637124 8.205642 38 H 8.167527 10.404986 5.836397 3.487779 9.238089 39 H 6.667205 8.741573 4.893222 3.488135 7.547735 40 H 5.161588 7.248536 2.520729 5.647753 6.258864 41 H 4.109497 4.393231 4.984459 10.807245 4.448880 42 H 7.001856 6.003199 8.298368 14.986525 6.937818 43 H 6.624292 5.926043 7.431454 14.701308 6.846838 44 H 3.264474 3.970740 4.034955 10.905989 4.128856 45 H 2.522223 4.196797 2.734182 9.137011 3.756744 46 H 5.583961 6.872661 2.968136 9.612537 6.585671 47 H 6.624213 7.853815 3.464331 10.531114 7.700265 48 H 6.029495 6.830848 4.169249 11.308405 6.893014 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340059 1.550130 0.000000 14 C 4.754886 2.547283 1.559951 0.000000 15 C 5.827465 3.914017 2.551087 1.534592 0.000000 16 C 5.435235 2.956879 2.518744 1.506673 2.483358 17 C 7.216370 4.762527 4.810453 3.914174 4.677899 18 C 6.681678 4.355887 4.268420 3.669688 4.344128 19 C 10.416627 8.933536 8.936514 8.922322 9.254526 20 C 7.409509 5.334410 5.286932 4.936465 5.475220 21 C 8.398718 6.367477 6.524067 6.143313 6.765008 22 C 9.285903 7.447366 7.593888 7.342763 7.879327 23 C 9.287213 7.637005 7.628066 7.536793 7.918063 24 C 8.404586 6.804756 6.607460 6.599825 6.859147 25 C 7.419883 5.607592 5.350492 5.236925 5.548526 26 C 3.205165 2.506618 1.523976 2.531176 3.006354 27 C 3.594036 3.568980 2.537009 3.623710 3.675211 28 C 4.222003 4.698987 3.806990 4.768802 4.683465 29 C 4.521127 5.054612 4.348157 5.121301 5.137050 30 C 4.213009 4.367994 3.843130 4.414477 4.679500 31 C 3.557301 3.090509 2.553811 3.112280 3.643267 32 H 3.132580 4.461150 5.181543 6.619168 7.568813 33 H 1.081515 2.856639 3.538427 4.810236 5.840272 34 H 4.351800 2.646199 1.931005 2.508567 3.070559 35 H 4.876039 2.762127 2.165293 1.092967 2.159861 36 H 8.138704 5.719012 5.868389 4.950106 5.679113 37 H 8.633949 6.514814 6.807207 6.304227 7.042331 38 H 10.124793 8.307085 8.554005 8.274185 8.860375 39 H 8.659667 7.269189 6.956560 7.080023 7.201782 40 H 6.866574 5.127108 4.638564 4.612620 4.771415 41 H 3.908470 3.821084 2.739792 3.875014 3.818866 42 H 5.344763 6.099648 5.431097 6.173065 6.106080 43 H 4.865563 5.044486 4.688204 5.085152 5.396685 44 H 2.735438 1.091195 2.189015 2.810154 4.234039 45 H 3.311901 1.091434 2.178565 2.765689 4.189234 46 H 6.002343 4.198432 2.770033 2.164948 1.092005 47 H 6.785660 4.710259 3.502132 2.169575 1.092006 48 H 5.788154 4.239752 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715941 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539943 4.939433 3.765124 2.454939 2.421185 25 C 4.155738 3.758949 2.487256 3.722055 1.400474 26 C 3.861004 6.236259 5.758573 10.318909 6.777139 27 C 4.886594 7.252281 6.584913 10.595249 7.417061 28 C 6.136643 8.537550 7.934975 11.942421 8.798402 29 C 6.574808 8.974373 8.560385 12.966983 9.573350 30 C 5.854583 8.179596 7.946960 12.749745 9.092334 31 C 4.506720 6.814238 6.585728 11.490161 7.752056 32 H 6.804136 8.042595 7.147507 9.022875 7.256876 33 H 5.687866 7.593075 7.199483 11.312901 8.078852 34 H 2.488025 4.243592 3.227798 7.126640 3.828781 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209992 6.601591 2.936684 37 H 4.818149 2.734776 2.724681 4.588539 2.160856 38 H 6.861843 5.068294 4.649363 2.673666 3.405601 39 H 6.185301 5.879682 4.636447 2.673585 3.405832 40 H 3.776379 4.027547 2.685849 4.597475 2.150748 41 H 4.924709 7.180028 6.336571 9.862502 6.983309 42 H 7.639927 10.041113 9.638479 13.991996 10.646735 43 H 6.488475 8.720479 8.631212 13.624337 9.850676 44 H 3.342566 5.069283 4.941307 9.816950 6.063115 45 H 2.572010 3.923563 3.506247 8.053322 4.429963 46 H 2.756918 4.791079 4.173841 8.553379 5.068232 47 H 2.695008 4.494723 4.395678 9.426610 5.580986 48 H 3.437686 5.711744 5.399016 10.228887 6.520742 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399083 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038050 9.086340 9.047953 7.954695 6.739805 27 C 8.738539 9.656453 9.421634 8.214831 7.122576 28 C 10.120455 11.042319 10.789782 9.564602 8.492859 29 C 10.854586 11.875532 11.751698 10.584789 9.432895 30 C 10.305543 11.423910 11.461390 10.390627 9.153045 31 C 8.942655 10.082198 10.175402 9.153634 7.886726 32 H 8.057343 8.513222 8.222648 7.434723 6.917415 33 H 9.090648 10.065576 10.130625 9.236248 8.169385 34 H 5.154215 6.040920 5.872245 4.756060 3.572895 35 H 6.798319 8.069833 8.394565 7.545691 6.169635 36 H 2.924801 4.245392 5.261256 5.280190 4.283857 37 H 1.084657 2.135812 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875977 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129245 8.760769 7.498901 6.507914 42 H 11.933866 12.945203 12.795225 11.608931 10.477280 43 H 11.013748 12.184174 12.307331 11.285669 10.016059 44 H 7.009851 8.170669 8.489951 7.733023 6.498098 45 H 5.365387 6.456666 6.742015 6.029516 4.847044 46 H 6.425016 7.410656 7.279897 6.124868 4.893507 47 H 6.780299 7.933960 8.075644 7.110548 5.798313 48 H 7.825454 8.926259 8.915574 7.805010 6.523223 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532179 5.462020 6.242888 7.012839 7.067980 33 H 3.045900 3.541824 3.909837 3.885626 3.429386 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743145 4.022335 4.969870 5.021930 4.066190 36 H 7.287318 8.326279 9.605115 10.008579 9.167334 37 H 8.326623 9.165929 10.529944 11.148015 10.475247 38 H 10.060334 10.675465 12.061582 12.863423 12.365193 39 H 8.191128 8.269000 9.570585 10.685174 10.631318 40 H 5.930215 6.197171 7.547898 8.539841 8.353059 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991178 4.918365 4.970056 4.035699 45 H 3.457270 4.471157 5.688350 6.113937 5.417755 46 H 3.347295 3.693906 4.799845 5.516130 5.289564 47 H 4.007517 4.730844 5.656448 5.989887 5.435207 48 H 2.667807 3.178178 3.938529 4.280686 3.910526 31 32 33 34 35 31 C 0.000000 32 H 6.374555 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434302 4.969840 4.927905 0.000000 35 H 2.796883 7.125157 4.719167 3.514306 0.000000 36 H 7.806048 8.863847 8.517259 5.284327 5.202042 37 H 9.093749 8.522292 9.255488 5.683279 6.805689 38 H 11.009849 9.281938 10.905801 7.064999 8.938929 39 H 9.467038 7.470011 9.522413 5.036764 8.088365 40 H 7.143058 6.522902 7.582621 2.782097 5.628244 41 H 3.371854 5.124229 4.131569 3.185920 4.516427 42 H 3.388285 7.770993 4.647642 6.937097 6.028660 43 H 2.134573 7.861068 3.941258 6.556686 4.534350 44 H 2.800192 5.165190 2.693365 3.631611 2.579424 45 H 4.099313 4.605133 3.798217 2.526682 3.094743 46 H 4.288230 7.320811 6.178250 2.622830 3.062951 47 H 4.441881 8.546473 6.759157 3.892465 2.514695 48 H 3.111371 7.776533 5.647420 3.724586 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304471 0.000000 38 H 4.709015 2.464095 0.000000 39 H 6.294619 4.960210 4.302439 0.000000 40 H 4.753942 4.298274 4.959764 2.479107 0.000000 41 H 8.256798 8.866057 10.171231 7.448357 5.534998 42 H 11.070793 12.231097 13.937444 11.670287 9.564893 43 H 9.656348 11.097772 13.092259 11.580595 9.260353 44 H 5.955217 7.009436 8.973310 8.261388 6.070368 45 H 4.829193 5.475362 7.278135 6.601175 4.538551 46 H 5.804313 6.860677 8.437833 6.352980 4.008950 47 H 5.388545 6.968577 8.867183 7.527309 5.132939 48 H 6.710731 8.105303 9.917943 8.070453 5.680411 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485549 5.967389 4.507335 0.000000 45 H 4.552388 7.169372 6.066999 1.778024 0.000000 46 H 3.522394 6.479081 6.126362 4.755358 4.377984 47 H 4.895801 6.910308 6.019845 4.914845 4.848753 48 H 3.518345 5.183177 4.621490 4.442042 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865448136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000042 -0.000007 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3029 2533. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2207 1157. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000079 -0.000002908 -0.000001207 2 9 -0.000000965 -0.000001328 -0.000000283 3 9 0.000001012 0.000002814 0.000000869 4 8 0.000000424 0.000000847 0.000000203 5 7 -0.000001941 0.000000829 0.000000814 6 7 -0.000002028 0.000001311 0.000001082 7 7 -0.000002956 0.000002161 0.000001661 8 7 0.000000612 -0.000000875 -0.000000507 9 7 0.000001287 0.000001269 0.000000164 10 6 -0.000002587 0.000002204 0.000001628 11 6 -0.000002484 0.000001133 0.000001133 12 6 -0.000001420 -0.000000264 0.000000291 13 6 -0.000000113 0.000000002 0.000000003 14 6 0.000000519 -0.000001114 -0.000000592 15 6 0.000001822 -0.000000863 -0.000000842 16 6 0.000000388 -0.000001508 -0.000000753 17 6 0.000000174 -0.000002586 -0.000001120 18 6 0.000000461 -0.000001481 -0.000000700 19 6 0.000001212 0.000000766 0.000000072 20 6 0.000000626 -0.000000889 -0.000000526 21 6 0.000000209 -0.000001381 -0.000000655 22 6 0.000000349 -0.000000818 -0.000000430 23 6 0.000000937 0.000000250 -0.000000206 24 6 0.000001387 0.000000738 -0.000000115 25 6 0.000001175 0.000000192 -0.000000243 26 6 -0.000000038 0.000000396 0.000000160 27 6 0.000000474 0.000001436 0.000000454 28 6 0.000000509 0.000001782 0.000000605 29 6 0.000000046 0.000001135 0.000000450 30 6 -0.000000451 0.000000067 0.000000167 31 6 -0.000000475 -0.000000281 0.000000030 32 1 -0.000002749 0.000002899 0.000001950 33 1 -0.000002549 0.000000770 0.000001038 34 1 0.000000495 0.000000533 0.000000113 35 1 0.000000120 -0.000001731 -0.000000735 36 1 0.000000040 -0.000003230 -0.000001326 37 1 -0.000000247 -0.000002211 -0.000000834 38 1 0.000000076 -0.000001228 -0.000000512 39 1 0.000001822 0.000001566 0.000000150 40 1 0.000001514 0.000000569 -0.000000178 41 1 0.000000840 0.000001975 0.000000579 42 1 0.000000101 0.000001448 0.000000556 43 1 -0.000000816 -0.000000483 0.000000025 44 1 -0.000001813 -0.000000902 0.000000139 45 1 -0.000001450 -0.000000558 0.000000171 46 1 0.000002221 -0.000000211 -0.000000693 47 1 0.000002243 -0.000001621 -0.000001274 48 1 0.000001908 -0.000000623 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003230 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000015 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -2.41D-11 DEPred=-7.34D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.75977306D-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= 1.83023884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 -0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11177 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 -0.00000 0.00000 -0.00000 -0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 -0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85986 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 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2.09123 A59 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 -0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 -0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 -0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.065868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962957 7.948339 6.665658 2 9 0 -2.010531 10.803483 2.889458 3 9 0 2.351591 9.527647 -0.056465 4 8 0 1.107008 8.410743 4.443511 5 7 0 1.133750 11.171704 5.057066 6 7 0 2.183335 10.902722 5.859234 7 7 0 2.699747 12.558020 4.411444 8 7 0 -0.483231 7.355959 6.490842 9 7 0 3.712833 4.223732 12.038447 10 6 0 3.095136 11.758168 5.437195 11 6 0 1.460169 12.154683 4.198898 12 6 0 -0.086823 10.393307 5.138225 13 6 0 -0.044895 9.172981 4.183263 14 6 0 -1.330327 8.308390 4.366557 15 6 0 -1.303927 7.079805 3.447399 16 6 0 -1.463450 7.861280 5.799189 17 6 0 -2.194610 7.256438 8.036322 18 6 0 -0.876038 7.013188 7.769891 19 6 0 2.938074 4.697176 11.319811 20 6 0 0.107406 6.424092 8.696804 21 6 0 -0.143048 6.371276 10.074293 22 6 0 0.779558 5.802806 10.938208 23 6 0 1.975698 5.284869 10.427232 24 6 0 2.242331 5.339650 9.054883 25 6 0 1.310073 5.907212 8.199054 26 6 0 0.061693 9.664239 2.744580 27 6 0 1.175941 9.352367 1.966555 28 6 0 1.266824 9.841257 0.672426 29 6 0 0.287972 10.639846 0.103560 30 6 0 -0.828560 10.956989 0.870736 31 6 0 -0.919292 10.467345 2.162866 32 1 0 4.075996 11.811344 5.887869 33 1 0 0.771406 12.538895 3.458857 34 1 0 0.972244 7.973973 5.304239 35 1 0 -2.195427 8.928850 4.119155 36 1 0 -2.751088 7.052168 8.938963 37 1 0 -1.057140 6.791654 10.479505 38 1 0 0.584301 5.765059 12.003821 39 1 0 3.171250 4.936920 8.667226 40 1 0 1.505683 5.947089 7.133792 41 1 0 1.965949 8.735303 2.374561 42 1 0 0.401516 11.001115 -0.911386 43 1 0 -1.627582 11.577884 0.483155 44 1 0 -0.935376 11.038209 4.904205 45 1 0 -0.170930 10.053462 6.171985 46 1 0 -0.416192 6.479061 3.655986 47 1 0 -2.191965 6.465898 3.611668 48 1 0 -1.283457 7.386411 2.399220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828939 0.000000 3 F 8.713529 5.416118 0.000000 4 O 4.660083 4.226031 4.800651 0.000000 5 N 5.455334 3.836745 5.507655 2.828440 0.000000 6 N 5.988574 5.139837 6.075742 3.061488 1.348130 7 N 7.641784 5.251815 5.409860 4.442719 2.188846 8 N 2.555487 5.214214 7.457860 2.798748 4.385231 9 N 9.343754 12.639384 13.276724 9.055630 10.181635 10 C 7.261158 5.785346 5.975649 4.018124 2.082180 11 C 6.583486 3.947928 5.079771 3.768508 1.345083 12 C 4.072232 2.987616 5.803450 2.416282 1.449926 13 C 4.022079 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723429 3.830975 5.624216 2.928522 5.027618 16 C 1.734033 4.174014 7.184706 2.957537 4.272599 17 C 1.716917 6.253449 9.556126 5.014119 5.939971 18 C 2.539502 6.282678 8.831305 4.117090 5.356484 19 C 8.188612 11.525907 12.373240 8.026635 9.186788 20 C 3.984472 7.575618 9.554483 4.799634 6.069671 21 C 4.696574 8.646029 10.900375 6.117824 7.060233 22 C 6.071608 9.877943 11.714460 7.006401 7.971096 23 C 6.755282 10.156927 11.315934 6.806660 8.012640 24 C 6.293543 9.271072 10.028357 5.655557 7.157120 25 C 4.977579 7.949320 9.074465 4.518075 6.133357 26 C 5.240961 2.369173 3.620518 2.355908 2.961309 27 C 6.417425 3.620924 2.346378 2.650796 3.586506 28 C 7.575817 4.072120 1.344007 4.036458 4.583979 29 C 7.802172 3.615401 2.349706 4.947211 5.053260 30 C 6.869407 2.344325 3.607781 4.795260 4.628403 31 C 5.549513 1.353413 4.062899 3.679245 3.617664 32 H 8.066885 6.859451 6.597269 4.739742 3.123490 33 H 6.730695 3.327919 4.891022 4.257208 2.134192 34 H 4.164124 4.768044 5.749231 0.974567 3.211334 35 H 2.834640 2.249576 6.202398 3.358529 4.122316 36 H 2.452738 7.156626 10.634052 6.077805 6.865251 37 H 4.417634 8.637855 11.406655 6.613487 7.306688 38 H 6.770948 10.732683 12.756602 8.026901 8.819927 39 H 7.120633 9.728824 9.891885 5.845366 7.487135 40 H 4.918628 7.345931 8.076865 3.669624 5.634513 41 H 6.582320 4.511638 2.585811 2.263553 3.718123 42 H 8.834632 4.505934 2.589361 5.990215 6.015620 43 H 7.292474 2.556686 4.508712 5.761354 5.358227 44 H 4.094032 2.295705 6.139560 3.359635 2.079055 45 H 3.531384 3.836880 6.740415 2.705416 2.048341 46 H 4.207483 4.672270 5.544078 2.582968 5.136754 47 H 3.481222 4.401040 6.593437 3.918878 5.940889 48 H 4.619413 3.527797 4.881481 3.307976 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482078 6.443344 0.000000 9 N 9.226643 11.342746 7.628482 0.000000 10 C 1.319579 1.359508 5.770124 10.036225 0.000000 11 C 2.201611 1.320761 5.661940 11.376863 2.088952 12 C 2.435769 3.602661 3.348461 10.005704 3.475211 13 C 3.281142 4.363899 2.969617 10.015963 4.256211 14 C 4.615675 5.856865 2.477354 10.048671 5.712439 15 C 5.708996 6.853439 3.164229 10.350418 6.722955 16 C 4.749001 6.427862 1.301753 8.885607 6.008118 17 C 6.099302 8.074728 2.308079 7.753206 7.416363 18 C 5.304606 7.403416 1.381215 6.859984 6.612604 19 C 8.300381 10.467818 6.487943 1.157946 9.191706 20 C 5.693804 7.918941 2.466475 5.385840 6.928489 21 C 6.611564 8.855798 3.731816 4.830907 7.810706 22 C 7.333192 9.587424 4.877089 3.508291 8.431453 23 C 7.243617 9.466397 5.082412 2.596086 8.249680 24 C 6.415873 8.595094 4.250706 3.508462 7.417030 25 C 5.585022 7.778846 2.869285 4.832008 6.711782 26 C 3.966897 4.255788 4.433912 11.371276 4.564701 27 C 4.309454 4.309950 5.216097 11.583684 4.638591 28 C 5.373051 4.838834 6.564553 12.912242 5.451632 29 C 6.065418 5.296595 7.223298 13.976328 6.130129 30 C 5.827484 5.248701 6.683731 13.808649 6.073699 31 C 4.845511 4.745994 5.348106 12.568468 5.338828 32 H 2.099663 2.152073 6.403170 9.774117 1.080750 33 H 3.229925 2.150880 6.134319 12.304605 3.150092 34 H 3.217504 4.979442 1.976961 8.180752 4.341024 35 H 5.108580 6.100740 3.321219 10.943531 6.142664 36 H 6.975674 8.973541 3.350934 7.706435 8.281737 37 H 6.982010 9.175323 4.069060 5.637125 8.205642 38 H 8.167523 10.404981 5.836397 3.487779 9.238086 39 H 6.667202 8.741577 4.893223 3.488135 7.547736 40 H 5.161589 7.248543 2.520730 5.647753 6.258869 41 H 4.109490 4.393235 4.984460 10.807247 4.448876 42 H 7.001847 6.003194 8.298369 14.986525 6.937809 43 H 6.624286 5.926036 7.431453 14.701306 6.846830 44 H 3.264474 3.970738 4.034949 10.905978 4.128856 45 H 2.522225 4.196797 2.734177 9.136999 3.756745 46 H 5.583960 6.872665 2.968139 9.612544 6.585674 47 H 6.624213 7.853817 3.464335 10.531123 7.700267 48 H 6.029493 6.830849 4.169251 11.308411 6.893013 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340061 1.550130 0.000000 14 C 4.754886 2.547283 1.559951 0.000000 15 C 5.827467 3.914017 2.551087 1.534592 0.000000 16 C 5.435236 2.956880 2.518744 1.506673 2.483358 17 C 7.216372 4.762529 4.810454 3.914174 4.677898 18 C 6.681678 4.355885 4.268419 3.669688 4.344130 19 C 10.416622 8.933528 8.936512 8.922323 9.254532 20 C 7.409508 5.334405 5.286931 4.936465 5.475223 21 C 8.398712 6.367469 6.524065 6.143313 6.765011 22 C 9.285897 7.447357 7.593885 7.342763 7.879331 23 C 9.287210 7.636997 7.628064 7.536794 7.918068 24 C 8.404585 6.804750 6.607459 6.599826 6.859152 25 C 7.419884 5.607588 5.350492 5.236926 5.548531 26 C 3.205166 2.506618 1.523976 2.531176 3.006355 27 C 3.594039 3.568980 2.537009 3.623710 3.675212 28 C 4.222005 4.698986 3.806990 4.768802 4.683466 29 C 4.521125 5.054612 4.348157 5.121301 5.137051 30 C 4.213005 4.367994 3.843130 4.414477 4.679500 31 C 3.557298 3.090509 2.553811 3.112280 3.643268 32 H 3.132580 4.461150 5.181543 6.619169 7.568813 33 H 1.081515 2.856638 3.538431 4.810236 5.840275 34 H 4.351803 2.646198 1.931005 2.508568 3.070561 35 H 4.876037 2.762127 2.165293 1.092967 2.159861 36 H 8.138708 5.719015 5.868390 4.950106 5.679112 37 H 8.633942 6.514806 6.807204 6.304225 7.042333 38 H 10.124784 8.307075 8.554002 8.274184 8.860379 39 H 8.659668 7.269184 6.956560 7.080025 7.201788 40 H 6.866578 5.127106 4.638566 4.612622 4.771420 41 H 3.908475 3.821084 2.739791 3.875014 3.818866 42 H 5.344761 6.099647 5.431097 6.173065 6.106081 43 H 4.865558 5.044486 4.688204 5.085152 5.396686 44 H 2.735436 1.091195 2.189015 2.810153 4.234038 45 H 3.311901 1.091434 2.178565 2.765691 4.189235 46 H 6.002347 4.198432 2.770034 2.164948 1.092005 47 H 6.785661 4.710259 3.502132 2.169575 1.092006 48 H 5.788155 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758948 2.487256 3.722055 1.400473 26 C 3.861004 6.236260 5.758572 10.318908 6.777139 27 C 4.886595 7.252282 6.584913 10.595249 7.417062 28 C 6.136644 8.537550 7.934975 11.942422 8.798403 29 C 6.574808 8.974373 8.560386 12.966983 9.573350 30 C 5.854583 8.179596 7.946959 12.749743 9.092333 31 C 4.506720 6.814238 6.585727 11.490159 7.752054 32 H 6.804141 8.042606 7.147514 9.022874 7.256880 33 H 5.687866 7.593075 7.199481 11.312896 8.078849 34 H 2.488027 4.243595 3.227800 7.126639 3.828782 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818148 2.734777 2.724680 4.588539 2.160855 38 H 6.861843 5.068294 4.649363 2.673666 3.405601 39 H 6.185302 5.879681 4.636447 2.673585 3.405832 40 H 3.776380 4.027546 2.685849 4.597476 2.150748 41 H 4.924710 7.180029 6.336572 9.862504 6.983311 42 H 7.639927 10.041113 9.638479 13.991996 10.646735 43 H 6.488475 8.720479 8.631211 13.624334 9.850675 44 H 3.342564 5.069281 4.941302 9.816940 6.063108 45 H 2.572012 3.923566 3.506244 8.053311 4.429956 46 H 2.756918 4.791078 4.173843 8.553386 5.068236 47 H 2.695009 4.494721 4.395681 9.426618 5.580991 48 H 3.437686 5.711743 5.399018 10.228893 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038048 9.086338 9.047952 7.954695 6.739806 27 C 8.738538 9.656452 9.421635 8.214833 7.122579 28 C 10.120455 11.042318 10.789782 9.564605 8.492862 29 C 10.854584 11.875531 11.751698 10.584791 9.432897 30 C 10.305540 11.423907 11.461388 10.390627 9.153046 31 C 8.942651 10.082195 10.175400 9.153634 7.886726 32 H 8.057346 8.513223 8.222649 7.434726 6.917420 33 H 9.090641 10.065569 10.130620 9.236248 8.169386 34 H 5.154214 6.040919 5.872245 4.756061 3.572896 35 H 6.798317 8.069831 8.394565 7.545692 6.169635 36 H 2.924802 4.245392 5.261255 5.280189 4.283856 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150495 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129245 8.760770 7.498904 6.507917 42 H 11.933864 12.945201 12.795225 11.608933 10.477283 43 H 11.013744 12.184170 12.307329 11.285669 10.016059 44 H 7.009840 8.170657 8.489941 7.733015 6.498092 45 H 5.365378 6.456655 6.742004 6.029508 4.847037 46 H 6.425020 7.410661 7.279904 6.124875 4.893512 47 H 6.780305 7.933967 8.075652 7.110556 5.798319 48 H 7.825457 8.926262 8.915579 7.805015 6.523228 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532175 5.462013 6.242878 7.012829 7.067971 33 H 3.045905 3.541832 3.909845 3.885630 3.429386 34 H 3.199680 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969870 5.021930 4.066190 36 H 7.287319 8.326280 9.605116 10.008580 9.167334 37 H 8.326620 9.165927 10.529942 11.148011 10.475243 38 H 10.060331 10.675463 12.061580 12.863420 12.365189 39 H 8.191130 8.269003 9.570589 10.685178 10.631320 40 H 5.930218 6.197175 7.547903 8.539845 8.353063 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991179 4.918366 4.970057 4.035701 45 H 3.457270 4.471156 5.688349 6.113937 5.417756 46 H 3.347296 3.693908 4.799847 5.516132 5.289566 47 H 4.007518 4.730845 5.656449 5.989888 5.435207 48 H 2.667808 3.178179 3.938530 4.280687 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374549 0.000000 33 H 2.971426 4.165303 0.000000 34 H 4.434302 4.969842 4.927910 0.000000 35 H 2.796883 7.125157 4.719165 3.514307 0.000000 36 H 7.806049 8.863860 8.517259 5.284330 5.202042 37 H 9.093744 8.522295 9.255478 5.683279 6.805685 38 H 11.009844 9.281938 10.905791 7.064998 8.938927 39 H 9.467039 7.470013 9.522415 5.036764 8.088366 40 H 7.143061 6.522908 7.582626 2.782100 5.628246 41 H 3.371854 5.124223 4.131579 3.185920 4.516427 42 H 3.388285 7.770981 4.647646 6.937097 6.028660 43 H 2.134573 7.861059 3.941255 6.556686 4.534350 44 H 2.800193 5.165190 2.693362 3.631609 2.579423 45 H 4.099314 4.605134 3.798216 2.526679 3.094745 46 H 4.288231 7.320812 6.178255 2.622832 3.062951 47 H 4.441881 8.546474 6.759158 3.892467 2.514695 48 H 3.111372 7.776531 5.647423 3.724587 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304474 0.000000 38 H 4.709016 2.464095 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753940 4.298274 4.959765 2.479107 0.000000 41 H 8.256800 8.866056 10.171231 7.448362 5.535003 42 H 11.070794 12.231094 13.937441 11.670291 9.564897 43 H 9.656348 11.097767 13.092254 11.580596 9.260355 44 H 5.955216 7.009424 8.973298 8.261381 6.070365 45 H 4.829197 5.475353 7.278124 6.601166 4.538547 46 H 5.804311 6.860681 8.437839 6.352988 4.008956 47 H 5.388543 6.968581 8.867190 7.527317 5.132944 48 H 6.710730 8.105305 9.917946 8.070459 5.680415 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967391 4.507337 0.000000 45 H 4.552386 7.169372 6.067000 1.778024 0.000000 46 H 3.522396 6.479083 6.126363 4.755358 4.377984 47 H 4.895802 6.910308 6.019845 4.914844 4.848754 48 H 3.518345 5.183178 4.621491 4.442042 4.752329 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8865710212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2793 2673. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 2 cycles NFock= 2 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 0.000000081 -0.000002888 -0.000001198 2 9 -0.000000974 -0.000001317 -0.000000266 3 9 0.000000999 0.000002819 0.000000887 4 8 0.000000415 0.000000857 0.000000233 5 7 -0.000002023 0.000000665 0.000000773 6 7 -0.000001994 0.000001476 0.000001325 7 7 -0.000002943 0.000001993 0.000001588 8 7 0.000000594 -0.000000906 -0.000000544 9 7 0.000001261 0.000001274 0.000000127 10 6 -0.000002624 0.000002245 0.000001572 11 6 -0.000002325 0.000001342 0.000001138 12 6 -0.000001426 -0.000000314 0.000000251 13 6 -0.000000085 -0.000000088 -0.000000019 14 6 0.000000489 -0.000001108 -0.000000581 15 6 0.000001829 -0.000000854 -0.000000861 16 6 0.000000435 -0.000001469 -0.000000731 17 6 0.000000188 -0.000002563 -0.000001110 18 6 0.000000452 -0.000001486 -0.000000702 19 6 0.000001328 0.000000700 0.000000192 20 6 0.000000635 -0.000000897 -0.000000523 21 6 0.000000223 -0.000001380 -0.000000656 22 6 0.000000260 -0.000000807 -0.000000411 23 6 0.000000877 0.000000279 -0.000000256 24 6 0.000001410 0.000000753 -0.000000196 25 6 0.000001163 0.000000204 -0.000000242 26 6 -0.000000046 0.000000376 0.000000160 27 6 0.000000476 0.000001456 0.000000462 28 6 0.000000538 0.000001781 0.000000593 29 6 0.000000050 0.000001125 0.000000440 30 6 -0.000000473 0.000000069 0.000000161 31 6 -0.000000476 -0.000000293 0.000000029 32 1 -0.000002791 0.000002897 0.000001945 33 1 -0.000002568 0.000000758 0.000001024 34 1 0.000000481 0.000000534 0.000000101 35 1 0.000000119 -0.000001740 -0.000000742 36 1 0.000000038 -0.000003220 -0.000001330 37 1 -0.000000247 -0.000002221 -0.000000830 38 1 0.000000081 -0.000001245 -0.000000503 39 1 0.000001838 0.000001565 0.000000156 40 1 0.000001524 0.000000579 -0.000000170 41 1 0.000000841 0.000001983 0.000000575 42 1 0.000000096 0.000001441 0.000000553 43 1 -0.000000815 -0.000000490 0.000000017 44 1 -0.000001848 -0.000000870 0.000000118 45 1 -0.000001454 -0.000000563 0.000000182 46 1 0.000002231 -0.000000213 -0.000000687 47 1 0.000002255 -0.000001615 -0.000001272 48 1 0.000001906 -0.000000625 -0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003220 RMS 0.000001227 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 0.000000042 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -3.18D-12 DEPred=-1.07D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.82213784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023883D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 -0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 -0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 0.00000 0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 -0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 -0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 -0.00000 0.00000 0.00000 0.00000 1.86842 A3 1.91400 -0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11177 0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 -0.00000 -0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 0.00000 0.00000 -0.00000 -0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85985 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 -0.00000 -0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 0.00000 0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 -0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 -0.00000 0.00000 0.00000 0.00000 1.98794 A40 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0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23920 0.00000 0.00000 0.00001 0.00001 1.23921 D6 -0.88044 -0.00000 0.00000 0.00001 0.00001 -0.88043 D7 -2.97872 -0.00000 0.00000 0.00001 0.00001 -2.97871 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00000 -0.00000 3.08485 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 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D102 0.02611 -0.00000 0.00000 0.00000 0.00000 0.02611 D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13980 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.297879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962946 7.948376 6.665675 2 9 0 -2.010538 10.803473 2.889442 3 9 0 2.351597 9.527636 -0.056461 4 8 0 1.107010 8.410762 4.443522 5 7 0 1.133739 11.171721 5.057064 6 7 0 2.183310 10.902755 5.859257 7 7 0 2.699751 12.558019 4.411438 8 7 0 -0.483229 7.355964 6.490846 9 7 0 3.712827 4.223682 12.038427 10 6 0 3.095121 11.758189 5.437214 11 6 0 1.460176 12.154681 4.198880 12 6 0 -0.086834 10.393325 5.138217 13 6 0 -0.044897 9.172992 4.183265 14 6 0 -1.330325 8.308395 4.366563 15 6 0 -1.303916 7.079804 3.447412 16 6 0 -1.463446 7.861294 5.799197 17 6 0 -2.194599 7.256472 8.036337 18 6 0 -0.876032 7.013203 7.769899 19 6 0 2.938070 4.697138 11.319796 20 6 0 0.107410 6.424093 8.696806 21 6 0 -0.143047 6.371258 10.074294 22 6 0 0.779555 5.802775 10.938204 23 6 0 1.975697 5.284845 10.427223 24 6 0 2.242333 5.339645 9.054876 25 6 0 1.310077 5.907220 8.199052 26 6 0 0.061692 9.664238 2.744578 27 6 0 1.175944 9.352367 1.966558 28 6 0 1.266827 9.841247 0.672426 29 6 0 0.287972 10.639825 0.103550 30 6 0 -0.828564 10.956969 0.870721 31 6 0 -0.919296 10.467335 2.162856 32 1 0 4.075973 11.811373 5.887904 33 1 0 0.771426 12.538878 3.458819 34 1 0 0.972242 7.973989 5.304248 35 1 0 -2.195427 8.928849 4.119156 36 1 0 -2.751075 7.052213 8.938982 37 1 0 -1.057142 6.791630 10.479510 38 1 0 0.584296 5.765013 12.003815 39 1 0 3.171253 4.936921 8.667215 40 1 0 1.505691 5.947112 7.133791 41 1 0 1.965953 8.735310 2.374571 42 1 0 0.401516 11.001087 -0.911399 43 1 0 -1.627589 11.577856 0.483133 44 1 0 -0.935386 11.038225 4.904185 45 1 0 -0.170951 10.053488 6.171979 46 1 0 -0.416177 6.479068 3.656004 47 1 0 -2.191950 6.465893 3.611686 48 1 0 -1.283449 7.386404 2.399231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828933 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660076 4.226031 4.800652 0.000000 5 N 5.455311 3.836753 5.507661 2.828435 0.000000 6 N 5.988540 5.139846 6.075771 3.061495 1.348130 7 N 7.641763 5.251831 5.409857 4.442701 2.188846 8 N 2.555487 5.214221 7.457857 2.798748 4.385239 9 N 9.343755 12.639402 13.276717 9.055634 10.181669 10 C 7.261127 5.785359 5.975672 4.018118 2.082180 11 C 6.583471 3.947942 5.079756 3.768488 1.345083 12 C 4.072214 2.987615 5.803451 2.416282 1.449926 13 C 4.022071 2.862899 4.883056 1.405567 2.479441 14 C 2.842707 2.978252 5.882707 2.440697 3.840187 15 C 3.723441 3.830973 5.624215 2.928524 5.027617 16 C 1.734033 4.174015 7.184705 2.957534 4.272594 17 C 1.716917 6.253449 9.556122 5.014112 5.939957 18 C 2.539502 6.282684 8.831301 4.117087 5.356485 19 C 8.188613 11.525924 12.373233 8.026639 9.186820 20 C 3.984472 7.575628 9.554478 4.799633 6.069683 21 C 4.696575 8.646048 10.900375 6.117827 7.060257 22 C 6.071608 9.877964 11.714460 7.006405 7.971125 23 C 6.755282 10.156942 11.315927 6.806662 8.012666 24 C 6.293544 9.271079 10.028343 5.655555 7.157136 25 C 4.977579 7.949324 9.074452 4.518071 6.133365 26 C 5.240956 2.369173 3.620518 2.355908 2.961314 27 C 6.417421 3.620924 2.346378 2.650797 3.586510 28 C 7.575815 4.072120 1.344007 4.036459 4.583986 29 C 7.802169 3.615401 2.349706 4.947212 5.053270 30 C 6.869403 2.344325 3.607781 4.795260 4.628414 31 C 5.549508 1.353413 4.062899 3.679246 3.617673 32 H 8.066849 6.859465 6.597302 4.739740 3.123490 33 H 6.730689 3.327935 4.890983 4.257182 2.134192 34 H 4.164114 4.768044 5.749230 0.974567 3.211335 35 H 2.834638 2.249576 6.202399 3.358529 4.122317 36 H 2.452738 7.156625 10.634048 6.077798 6.865233 37 H 4.417634 8.637881 11.406661 6.613493 7.306715 38 H 6.770948 10.732709 12.756604 8.026908 8.819963 39 H 7.120634 9.728826 9.891866 5.845361 7.487148 40 H 4.918629 7.345925 8.076846 3.669614 5.634509 41 H 6.582316 4.511638 2.585811 2.263554 3.718124 42 H 8.834630 4.505935 2.589362 5.990216 6.015630 43 H 7.292471 2.556686 4.508712 5.761354 5.358239 44 H 4.094021 2.295702 6.139556 3.359635 2.079056 45 H 3.531355 3.836875 6.740418 2.705419 2.048340 46 H 4.207496 4.672267 5.544072 2.582969 5.136751 47 H 3.481241 4.401040 6.593436 3.918878 5.940888 48 H 4.619423 3.527793 4.881481 3.307979 5.218764 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482082 6.443344 0.000000 9 N 9.226678 11.342771 7.628482 0.000000 10 C 1.319579 1.359508 5.770122 10.036253 0.000000 11 C 2.201611 1.320761 5.661944 11.376892 2.088952 12 C 2.435769 3.602661 3.348477 10.005740 3.475211 13 C 3.281148 4.363893 2.969622 10.015974 4.256212 14 C 4.615675 5.856861 2.477353 10.048670 5.712437 15 C 5.709001 6.853432 3.164219 10.350396 6.722955 16 C 4.748991 6.427854 1.301753 8.885607 6.008107 17 C 6.099274 8.074711 2.308079 7.753207 7.416336 18 C 5.304596 7.403410 1.381215 6.859984 6.612592 19 C 8.300411 10.467839 6.487943 1.157946 9.191729 20 C 5.693808 7.918943 2.466475 5.385840 6.928487 21 C 6.611576 8.855815 3.731818 4.830908 7.810715 22 C 7.333213 9.587447 4.877091 3.508291 8.431470 23 C 7.243640 9.466413 5.082413 2.596087 8.249696 24 C 6.415890 8.595095 4.250704 3.508462 7.417036 25 C 5.585029 7.778840 2.869282 4.832009 6.711779 26 C 3.966914 4.255790 4.433914 11.371283 4.564713 27 C 4.309477 4.309946 5.216096 11.583684 4.638606 28 C 5.373077 4.838836 6.564552 12.912240 5.451654 29 C 6.065443 5.296607 7.223298 13.976331 6.130154 30 C 5.827504 5.248718 6.683733 13.808658 6.073723 31 C 4.845527 4.746007 5.348110 12.568480 5.338845 32 H 2.099662 2.152073 6.403166 9.774143 1.080750 33 H 3.229925 2.150880 6.134326 12.304634 3.150092 34 H 3.217512 4.979430 1.976959 8.180757 4.341021 35 H 5.108580 6.100744 3.321221 10.943534 6.142666 36 H 6.975638 8.973520 3.350934 7.706438 8.281702 37 H 6.982021 9.175347 4.069065 5.637125 8.205653 38 H 8.167548 10.405012 5.836400 3.487780 9.238109 39 H 6.667220 8.741572 4.893219 3.488135 7.547741 40 H 5.161589 7.248522 2.520723 5.647753 6.258856 41 H 4.109513 4.393221 4.984457 10.807242 4.448887 42 H 7.001874 6.003208 8.298368 14.986527 6.937837 43 H 6.624305 5.926058 7.431457 14.701318 6.846855 44 H 3.264472 3.970743 4.034970 10.906021 4.128856 45 H 2.522219 4.196797 2.734196 9.137045 3.756742 46 H 5.583964 6.872651 2.968126 9.612516 6.585669 47 H 6.624214 7.853811 3.464321 10.531091 7.700264 48 H 6.029503 6.830846 4.169243 11.308390 6.893019 11 12 13 14 15 11 C 0.000000 12 C 2.525464 0.000000 13 C 3.340053 1.550131 0.000000 14 C 4.754884 2.547283 1.559952 0.000000 15 C 5.827459 3.914017 2.551087 1.534592 0.000000 16 C 5.435232 2.956879 2.518743 1.506673 2.483358 17 C 7.216364 4.762523 4.810451 3.914174 4.677901 18 C 6.681680 4.355894 4.268421 3.669687 4.344124 19 C 10.416648 8.933561 8.936523 8.922322 9.254511 20 C 7.409517 5.334425 5.286936 4.936465 5.475211 21 C 8.398738 6.367499 6.524076 6.143316 6.764999 22 C 9.285927 7.447391 7.593898 7.342765 7.879316 23 C 9.287231 7.637028 7.628073 7.536793 7.918049 24 C 8.404593 6.804772 6.607463 6.599821 6.859132 25 C 7.419884 5.607604 5.350493 5.236921 5.548513 26 C 3.205161 2.506618 1.523976 2.531176 3.006354 27 C 3.594025 3.568980 2.537009 3.623710 3.675211 28 C 4.221995 4.698987 3.806990 4.768802 4.683464 29 C 4.521126 5.054613 4.348157 5.121301 5.137049 30 C 4.213014 4.367994 3.843130 4.414477 4.679498 31 C 3.557305 3.090508 2.553811 3.112280 3.643266 32 H 3.132580 4.461149 5.181546 6.619168 7.568814 33 H 1.081515 2.856639 3.538417 4.810233 5.840263 34 H 4.351793 2.646204 1.931006 2.508564 3.070554 35 H 4.876042 2.762126 2.165293 1.092967 2.159861 36 H 8.138696 5.719006 5.868385 4.950106 5.679117 37 H 8.633975 6.514839 6.807219 6.304231 7.042325 38 H 10.124823 8.307114 8.554017 8.274188 8.860364 39 H 8.659668 7.269203 6.956560 7.080018 7.201766 40 H 6.866563 5.127111 4.638559 4.612613 4.771402 41 H 3.908454 3.821085 2.739792 3.875014 3.818866 42 H 5.344763 6.099648 5.431097 6.173065 6.106078 43 H 4.865572 5.044486 4.688204 5.085152 5.396683 44 H 2.735443 1.091195 2.189015 2.810157 4.234040 45 H 3.311903 1.091435 2.178565 2.765687 4.189233 46 H 6.002332 4.198432 2.770032 2.164948 1.092005 47 H 6.785656 4.710259 3.502132 2.169575 1.092006 48 H 5.788149 4.239752 2.812238 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608750 5.702043 0.000000 20 C 3.595730 2.535413 1.474233 4.227894 0.000000 21 C 4.715943 3.024192 2.501918 3.721187 1.401069 22 C 5.973102 4.402233 3.774157 2.455042 2.421091 23 C 6.315411 5.195673 4.263912 1.438140 2.789754 24 C 5.539942 4.939434 3.765124 2.454940 2.421185 25 C 4.155736 3.758951 2.487256 3.722056 1.400473 26 C 3.861004 6.236257 5.758573 10.318915 6.777141 27 C 4.886593 7.252279 6.584911 10.595249 7.417060 28 C 6.136643 8.537548 7.934974 11.942420 8.798401 29 C 6.574807 8.974372 8.560385 12.966986 9.573351 30 C 5.854583 8.179595 7.946961 12.749752 9.092338 31 C 4.506720 6.814237 6.585730 11.490170 7.752060 32 H 6.804127 8.042572 7.147496 9.022894 7.256873 33 H 5.687866 7.593076 7.199488 11.312922 8.078863 34 H 2.488021 4.243586 3.227795 7.126644 3.828781 35 H 2.120851 4.259244 4.328791 9.803540 5.703661 36 H 3.488675 1.079887 2.209992 6.601593 2.936686 37 H 4.818153 2.734773 2.724681 4.588539 2.160856 38 H 6.861846 5.068292 4.649363 2.673666 3.405601 39 H 6.185299 5.879685 4.636447 2.673585 3.405832 40 H 3.776375 4.027550 2.685849 4.597476 2.150748 41 H 4.924708 7.180025 6.336568 9.862500 6.983306 42 H 7.639926 10.041112 9.638479 13.991998 10.646735 43 H 6.488475 8.720479 8.631214 13.624345 9.850681 44 H 3.342571 5.069285 4.941320 9.816981 6.063135 45 H 2.572008 3.923555 3.506255 8.053354 4.429982 46 H 2.756919 4.791082 4.173835 8.553360 5.068220 47 H 2.695008 4.494726 4.395671 9.426588 5.580972 48 H 3.437686 5.711746 5.399013 10.228873 6.520734 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429225 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038058 9.086349 9.047958 7.954694 6.739803 27 C 8.738543 9.656456 9.421634 8.214826 7.122571 28 C 10.120459 11.042323 10.789781 9.564596 8.492853 29 C 10.854592 11.875539 11.751700 10.584785 9.432890 30 C 10.305553 11.423921 11.461396 10.390626 9.153042 31 C 8.942665 10.082210 10.175409 9.153636 7.886725 32 H 8.057347 8.513234 8.222660 7.434730 6.917414 33 H 9.090672 10.065603 10.130643 9.236254 8.169385 34 H 5.154217 6.040923 5.872248 4.756060 3.572892 35 H 6.798324 8.069838 8.394567 7.545690 6.169632 36 H 2.924798 4.245390 5.261257 5.280194 4.283861 37 H 1.084657 2.135811 3.386922 3.876129 3.403879 38 H 2.149328 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409885 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129245 8.760765 7.498893 6.507907 42 H 11.933872 12.945209 12.795226 11.608926 10.477274 43 H 11.013759 12.184187 12.307339 11.285670 10.016058 44 H 7.009879 8.170700 8.489978 7.733042 6.498113 45 H 5.365413 6.456696 6.742044 6.029540 4.847062 46 H 6.425004 7.410640 7.279880 6.124850 4.893491 47 H 6.780285 7.933942 8.075624 7.110529 5.798296 48 H 7.825447 8.926249 8.915561 7.804996 6.523211 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403643 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381536 2.718915 2.393321 1.384769 32 H 5.532191 5.462036 6.242909 7.012862 7.067999 33 H 3.045885 3.541798 3.909811 3.885609 3.429381 34 H 3.199680 3.616849 5.002720 5.884060 5.638903 35 H 2.743146 4.022336 4.969871 5.021931 4.066191 36 H 7.287316 8.326276 9.605113 10.008577 9.167333 37 H 8.326635 9.165937 10.529952 11.148026 10.475262 38 H 10.060345 10.675471 12.061589 12.863433 12.365207 39 H 8.191125 8.268991 9.570575 10.685166 10.631313 40 H 5.930207 6.197160 7.547886 8.539829 8.353050 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746981 3.991175 4.918362 4.970052 4.035696 45 H 3.457270 4.471159 5.688351 6.113937 5.417754 46 H 3.347292 3.693903 4.799842 5.516126 5.289561 47 H 4.007517 4.730844 5.656448 5.989887 5.435207 48 H 2.667807 3.178180 3.938529 4.280685 3.910523 31 32 33 34 35 31 C 0.000000 32 H 6.374569 0.000000 33 H 2.971423 4.165303 0.000000 34 H 4.434302 4.969840 4.927895 0.000000 35 H 2.796884 7.125158 4.719171 3.514304 0.000000 36 H 7.806046 8.863818 8.517259 5.284321 5.202041 37 H 9.093765 8.522296 9.255519 5.683283 6.805697 38 H 11.009864 9.281953 10.905835 7.065004 8.938936 39 H 9.467035 7.470018 9.522411 5.036763 8.088362 40 H 7.143051 6.522894 7.582608 2.782090 5.628238 41 H 3.371854 5.124242 4.131540 3.185919 4.516428 42 H 3.388285 7.771018 4.647627 6.937097 6.028661 43 H 2.134573 7.861087 3.941261 6.556686 4.534351 44 H 2.800189 5.165189 2.693372 3.631616 2.579426 45 H 4.099312 4.605129 3.798220 2.526690 3.094738 46 H 4.288227 7.320811 6.178235 2.622824 3.062951 47 H 4.441880 8.546472 6.759151 3.892459 2.514695 48 H 3.111369 7.776541 5.647409 3.724583 2.483743 36 37 38 39 40 36 H 0.000000 37 H 2.304461 0.000000 38 H 4.709011 2.464095 0.000000 39 H 6.294624 4.960210 4.302440 0.000000 40 H 4.753948 4.298274 4.959764 2.479107 0.000000 41 H 8.256795 8.866061 10.171233 7.448347 5.534986 42 H 11.070792 12.231108 13.937454 11.670278 9.564881 43 H 9.656348 11.097789 13.092276 11.580591 9.260344 44 H 5.955216 7.009468 8.973347 8.261403 6.070373 45 H 4.829182 5.475389 7.278168 6.601196 4.538561 46 H 5.804318 6.860669 8.437818 6.352961 4.008935 47 H 5.388550 6.968565 8.867164 7.527289 5.132924 48 H 6.710734 8.105299 9.917934 8.070437 5.680398 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956929 2.528764 0.000000 44 H 4.485547 5.967386 4.507332 0.000000 45 H 4.552391 7.169372 6.066998 1.778024 0.000000 46 H 3.522392 6.479077 6.126358 4.755359 4.377984 47 H 4.895801 6.910307 6.019844 4.914848 4.848751 48 H 3.518347 5.183175 4.621486 4.442041 4.752327 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722452 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8863478031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000043 0.000007 -0.000004 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2217 1097. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2424 621. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 -0.000002931 -0.000001227 2 9 -0.000000972 -0.000001321 -0.000000294 3 9 0.000000989 0.000002820 0.000000871 4 8 0.000000486 0.000000805 0.000000192 5 7 -0.000001880 0.000000865 0.000000792 6 7 -0.000002148 0.000001237 0.000000811 7 7 -0.000002863 0.000002327 0.000001706 8 7 0.000000659 -0.000000854 -0.000000358 9 7 0.000001324 0.000001285 0.000000212 10 6 -0.000002481 0.000002188 0.000001715 11 6 -0.000002765 0.000000867 0.000001296 12 6 -0.000001290 -0.000000230 0.000000306 13 6 -0.000000204 0.000000102 0.000000137 14 6 0.000000659 -0.000001039 -0.000000609 15 6 0.000001757 -0.000000900 -0.000000813 16 6 0.000000264 -0.000001595 -0.000000761 17 6 0.000000191 -0.000002636 -0.000001133 18 6 0.000000476 -0.000001464 -0.000000759 19 6 0.000000937 0.000000896 -0.000000186 20 6 0.000000585 -0.000000856 -0.000000512 21 6 0.000000223 -0.000001418 -0.000000702 22 6 0.000000549 -0.000000856 -0.000000496 23 6 0.000001056 0.000000192 -0.000000103 24 6 0.000001305 0.000000727 0.000000057 25 6 0.000001218 0.000000170 -0.000000206 26 6 -0.000000004 0.000000373 0.000000167 27 6 0.000000564 0.000001375 0.000000398 28 6 0.000000456 0.000001802 0.000000594 29 6 0.000000050 0.000001156 0.000000463 30 6 -0.000000371 0.000000051 0.000000123 31 6 -0.000000591 -0.000000218 -0.000000022 32 1 -0.000002718 0.000002905 0.000001935 33 1 -0.000002514 0.000000814 0.000001015 34 1 0.000000477 0.000000563 0.000000088 35 1 0.000000108 -0.000001700 -0.000000737 36 1 0.000000054 -0.000003238 -0.000001324 37 1 -0.000000258 -0.000002182 -0.000000823 38 1 0.000000074 -0.000001206 -0.000000529 39 1 0.000001798 0.000001569 0.000000149 40 1 0.000001501 0.000000551 -0.000000196 41 1 0.000000833 0.000001968 0.000000600 42 1 0.000000108 0.000001443 0.000000587 43 1 -0.000000812 -0.000000480 0.000000046 44 1 -0.000001834 -0.000000919 0.000000143 45 1 -0.000001460 -0.000000556 0.000000162 46 1 0.000002233 -0.000000203 -0.000000695 47 1 0.000002241 -0.000001625 -0.000001277 48 1 0.000001921 -0.000000627 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003238 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000065 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 2.64D-11 DEPred=-1.30D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-9.27709506D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023887D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 -0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 -0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 -0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 -0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 -0.00000 0.00000 -0.00000 -0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04970 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 0.00000 0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 -0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 -0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86842 -0.00000 0.00000 -0.00000 -0.00000 1.86841 A3 1.91400 0.00000 0.00000 0.00000 0.00000 1.91400 A4 2.11177 -0.00000 0.00000 0.00000 0.00000 2.11178 A5 2.25535 -0.00000 0.00000 -0.00000 -0.00000 2.25535 A6 1.79088 0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 0.00000 0.00000 1.78719 A8 1.95434 -0.00000 0.00000 -0.00000 -0.00000 1.95434 A9 2.00618 -0.00000 0.00000 -0.00000 -0.00000 2.00618 A10 2.12427 0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 0.00000 0.00000 0.00000 0.00000 2.15272 A12 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90217 -0.00000 0.00000 -0.00000 -0.00000 1.90217 A17 1.85985 0.00000 0.00000 0.00000 0.00000 1.85986 A18 1.93283 0.00000 0.00000 -0.00000 -0.00000 1.93283 A19 1.91820 -0.00000 0.00000 0.00000 0.00000 1.91820 A20 1.90416 -0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 -0.00000 0.00000 0.00000 0.00000 1.91242 A22 1.93156 0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 -0.00000 0.00000 -0.00000 -0.00000 1.86741 A24 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 0.00000 0.00000 -0.00000 -0.00000 1.90678 A26 1.92540 0.00000 0.00000 0.00000 0.00000 1.92540 A27 1.93817 -0.00000 0.00000 0.00000 0.00000 1.93817 A28 1.92731 -0.00000 0.00000 0.00000 0.00000 1.92731 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91077 0.00000 0.00000 -0.00000 -0.00000 1.91077 A31 1.90977 -0.00000 0.00000 -0.00000 -0.00000 1.90977 A32 1.88995 -0.00000 0.00000 -0.00000 -0.00000 1.88995 A33 1.91772 -0.00000 0.00000 -0.00000 -0.00000 1.91772 A34 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A35 1.92876 0.00000 0.00000 0.00000 0.00000 1.92876 A36 1.89979 0.00000 0.00000 0.00000 0.00000 1.89979 A37 1.89915 -0.00000 0.00000 -0.00000 -0.00000 1.89915 A38 1.89378 -0.00000 0.00000 -0.00000 -0.00000 1.89378 A39 1.98794 -0.00000 0.00000 -0.00000 -0.00000 1.98794 A40 2.13724 -0.00000 0.00000 -0.00000 -0.00000 2.13724 A41 2.15781 0.00000 0.00000 0.00000 0.00000 2.15781 A42 1.92598 0.00000 0.00000 -0.00000 -0.00000 1.92598 A43 2.10937 0.00000 0.00000 0.00000 0.00000 2.10937 A44 2.24758 -0.00000 0.00000 -0.00000 -0.00000 2.24758 A45 1.99394 0.00000 0.00000 0.00000 0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A49 2.09080 0.00000 0.00000 -0.00000 -0.00000 2.09080 A50 2.08178 -0.00000 0.00000 0.00000 0.00000 2.08178 A51 2.10521 0.00000 0.00000 -0.00000 -0.00000 2.10520 A52 2.09825 -0.00000 0.00000 -0.00000 -0.00000 2.09825 A53 2.07959 -0.00000 0.00000 0.00000 0.00000 2.07959 A54 2.08632 0.00000 0.00000 0.00000 0.00000 2.08632 A55 2.10268 -0.00000 0.00000 0.00000 0.00000 2.10268 A56 2.09415 0.00000 0.00000 -0.00000 -0.00000 2.09415 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A59 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A60 2.08654 0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 -0.00000 0.00000 -0.00000 -0.00000 2.09380 A62 2.10284 -0.00000 0.00000 0.00000 0.00000 2.10284 A63 2.10475 -0.00000 0.00000 -0.00000 -0.00000 2.10475 A64 2.08374 0.00000 0.00000 -0.00000 -0.00000 2.08374 A65 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A66 2.10663 -0.00000 0.00000 -0.00000 -0.00000 2.10663 A67 2.12952 0.00000 0.00000 0.00000 0.00000 2.12952 A68 2.04664 -0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 -0.00000 0.00000 -0.00000 -0.00000 2.08791 A70 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A71 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A72 2.06788 0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 -0.00000 0.00000 -0.00000 -0.00000 2.07380 A74 2.14150 0.00000 0.00000 0.00000 0.00000 2.14150 A75 2.06231 0.00000 0.00000 -0.00000 -0.00000 2.06231 A76 2.09771 -0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A78 2.07887 0.00000 0.00000 0.00000 0.00000 2.07887 A79 2.12367 -0.00000 0.00000 0.00000 0.00000 2.12367 A80 2.08065 -0.00000 0.00000 -0.00000 -0.00000 2.08065 A81 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A82 2.05551 0.00000 0.00000 -0.00000 -0.00000 2.05551 A83 2.14914 -0.00000 0.00000 -0.00000 -0.00000 2.14914 A84 3.14160 -0.00000 0.00000 -0.00000 -0.00000 3.14160 A85 3.14189 -0.00000 0.00000 -0.00000 -0.00000 3.14189 D1 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 0.00000 0.00000 0.00000 0.00000 3.12092 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11270 -0.00000 0.00000 0.00000 0.00000 -3.11270 D5 1.23921 -0.00000 0.00000 -0.00002 -0.00002 1.23919 D6 -0.88043 0.00000 0.00000 -0.00002 -0.00002 -0.88045 D7 -2.97871 0.00000 0.00000 -0.00002 -0.00002 -2.97873 D8 0.00615 0.00000 0.00000 0.00000 0.00000 0.00615 D9 3.08485 0.00000 0.00000 0.00001 0.00001 3.08486 D10 -0.00736 -0.00000 0.00000 -0.00000 -0.00000 -0.00736 D11 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D12 -3.07935 -0.00000 0.00000 -0.00001 -0.00001 -3.07936 D13 0.07108 -0.00000 0.00000 -0.00001 -0.00001 0.07107 D14 -1.57115 0.00000 0.00000 0.00002 0.00002 -1.57113 D15 2.57385 0.00000 0.00000 0.00002 0.00002 2.57388 D16 0.52129 0.00000 0.00000 0.00002 0.00002 0.52131 D17 1.49397 0.00000 0.00000 0.00003 0.00003 1.49400 D18 -0.64421 0.00000 0.00000 0.00003 0.00003 -0.64418 D19 -2.69678 0.00000 0.00000 0.00003 0.00003 -2.69675 D20 -0.00317 -0.00000 0.00000 -0.00000 -0.00000 -0.00317 D21 3.13163 -0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D23 -3.13572 -0.00000 0.00000 -0.00000 -0.00000 -3.13572 D24 0.00498 0.00000 0.00000 0.00000 0.00000 0.00498 D25 3.13729 -0.00000 0.00000 0.00000 0.00000 3.13729 D26 -0.00672 -0.00000 0.00000 -0.00000 -0.00000 -0.00672 D27 -3.12763 -0.00000 0.00000 -0.00000 -0.00000 -3.12763 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D30 0.94911 0.00000 0.00000 0.00001 0.00001 0.94912 D31 3.07601 -0.00000 0.00000 0.00001 0.00001 3.07602 D32 -1.09155 0.00000 0.00000 0.00001 0.00001 -1.09153 D33 3.06955 0.00000 0.00000 0.00001 0.00001 3.06956 D34 -1.08673 0.00000 0.00000 0.00001 0.00001 -1.08672 D35 1.02890 0.00000 0.00000 0.00001 0.00001 1.02891 D36 -1.10850 0.00000 0.00000 0.00001 0.00001 -1.10849 D37 1.01840 -0.00000 0.00000 0.00001 0.00001 1.01842 D38 3.13404 0.00000 0.00000 0.00001 0.00001 3.13405 D39 -1.01038 0.00000 0.00000 0.00000 0.00000 -1.01037 D40 1.11268 0.00000 0.00000 0.00000 0.00000 1.11268 D41 -3.10571 0.00000 0.00000 0.00000 0.00000 -3.10571 D42 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D43 -1.00280 0.00000 0.00000 0.00000 0.00000 -1.00279 D44 1.06200 0.00000 0.00000 0.00000 0.00000 1.06200 D45 1.05290 0.00000 0.00000 0.00000 0.00000 1.05290 D46 -3.10724 0.00000 0.00000 0.00000 0.00000 -3.10723 D47 -1.04244 -0.00000 0.00000 0.00000 0.00000 -1.04244 D48 -0.02055 0.00000 0.00000 -0.00000 -0.00000 -0.02056 D49 -3.13069 0.00000 0.00000 -0.00000 -0.00000 -3.13069 D50 2.04839 -0.00000 0.00000 -0.00000 -0.00000 2.04839 D51 -1.06174 -0.00000 0.00000 -0.00000 -0.00000 -1.06175 D52 -2.12277 0.00000 0.00000 -0.00000 -0.00000 -2.12277 D53 1.05028 0.00000 0.00000 -0.00000 -0.00000 1.05028 D54 1.01289 -0.00000 0.00000 0.00000 0.00000 1.01289 D55 3.10670 -0.00000 0.00000 0.00000 0.00000 3.10670 D56 -1.08309 -0.00000 0.00000 0.00000 0.00000 -1.08309 D57 -1.11980 -0.00000 0.00000 -0.00000 -0.00000 -1.11980 D58 0.97401 -0.00000 0.00000 0.00000 0.00000 0.97401 D59 3.06741 -0.00000 0.00000 0.00000 0.00000 3.06741 D60 3.09466 0.00000 0.00000 0.00000 0.00000 3.09466 D61 -1.09471 0.00000 0.00000 0.00000 0.00000 -1.09471 D62 0.99868 0.00000 0.00000 0.00000 0.00000 0.99868 D63 2.35086 0.00000 0.00000 0.00004 0.00004 2.35090 D64 -0.81314 0.00000 0.00000 0.00004 0.00004 -0.81310 D65 -1.79314 0.00000 0.00000 0.00004 0.00004 -1.79311 D66 1.32604 0.00000 0.00000 0.00004 0.00004 1.32608 D67 0.28785 0.00000 0.00000 0.00004 0.00004 0.28789 D68 -2.87615 0.00000 0.00000 0.00004 0.00004 -2.87611 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14018 -0.00000 0.00000 -0.00000 -0.00000 -3.14018 D71 3.10511 0.00000 0.00000 -0.00000 -0.00000 3.10510 D72 -0.02251 -0.00000 0.00000 -0.00001 -0.00001 -0.02252 D73 2.86192 -0.00000 0.00000 -0.00005 -0.00005 2.86187 D74 -0.28081 -0.00000 0.00000 -0.00004 -0.00004 -0.28085 D75 -0.29431 -0.00000 0.00000 -0.00004 -0.00004 -0.29435 D76 2.84615 -0.00000 0.00000 -0.00004 -0.00004 2.84611 D77 3.12918 0.00000 0.00000 0.00000 0.00000 3.12918 D78 -0.03065 0.00000 0.00000 -0.00000 -0.00000 -0.03065 D79 -0.01128 0.00000 0.00000 0.00000 0.00000 -0.01128 D80 3.11207 -0.00000 0.00000 -0.00000 -0.00000 3.11207 D81 -3.13261 -0.00000 0.00000 -0.00000 -0.00000 -3.13261 D82 0.00108 -0.00000 0.00000 -0.00000 -0.00000 0.00108 D83 0.00787 -0.00000 0.00000 0.00000 0.00000 0.00787 D84 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13934 -0.00000 0.00000 -0.00000 -0.00000 3.13934 D87 -3.11661 0.00000 0.00000 0.00000 0.00000 -3.11661 D88 0.01579 0.00000 0.00000 0.00000 0.00000 0.01580 D89 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D90 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D91 0.00620 -0.00000 0.00000 0.00000 0.00000 0.00620 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D94 0.00314 0.00000 0.00000 0.00000 0.00000 0.00314 D95 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D96 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13383 D99 3.13784 -0.00000 0.00000 -0.00000 -0.00000 3.13783 D100 0.00420 0.00000 0.00000 0.00000 0.00000 0.00420 D101 -3.11103 0.00000 0.00000 0.00000 0.00000 -3.11103 D102 0.02611 0.00000 0.00000 -0.00000 -0.00000 0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 -0.00000 -0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.510166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962966 7.948309 6.665645 2 9 0 -2.010527 10.803490 2.889466 3 9 0 2.351589 9.527652 -0.056467 4 8 0 1.107006 8.410730 4.443505 5 7 0 1.133756 11.171693 5.057069 6 7 0 2.183347 10.902701 5.859225 7 7 0 2.699747 12.558018 4.411452 8 7 0 -0.483233 7.355958 6.490839 9 7 0 3.712841 4.223768 12.038458 10 6 0 3.095145 11.758153 5.437190 11 6 0 1.460168 12.154683 4.198911 12 6 0 -0.086817 10.393296 5.138229 13 6 0 -0.044895 9.172975 4.183262 14 6 0 -1.330329 8.308388 4.366554 15 6 0 -1.303936 7.079806 3.447390 16 6 0 -1.463454 7.861271 5.799183 17 6 0 -2.194618 7.256413 8.036311 18 6 0 -0.876042 7.013178 7.769885 19 6 0 2.938079 4.697203 11.319818 20 6 0 0.107404 6.424091 8.696801 21 6 0 -0.143045 6.371291 10.074292 22 6 0 0.779563 5.802830 10.938211 23 6 0 1.975701 5.284886 10.427236 24 6 0 2.242329 5.339651 9.054886 25 6 0 1.310069 5.907204 8.199053 26 6 0 0.061693 9.664239 2.744581 27 6 0 1.175940 9.352367 1.966554 28 6 0 1.266823 9.841263 0.672427 29 6 0 0.287974 10.639858 0.103565 30 6 0 -0.828557 10.957001 0.870744 31 6 0 -0.919289 10.467352 2.162872 32 1 0 4.076009 11.811324 5.887857 33 1 0 0.771399 12.538904 3.458880 34 1 0 0.972243 7.973962 5.304234 35 1 0 -2.195427 8.928853 4.119156 36 1 0 -2.751098 7.052132 8.938948 37 1 0 -1.057136 6.791676 10.479502 38 1 0 0.584311 5.765097 12.003824 39 1 0 3.171246 4.936916 8.667230 40 1 0 1.505676 5.947069 7.133790 41 1 0 1.965945 8.735298 2.374556 42 1 0 0.401518 11.001132 -0.911379 43 1 0 -1.627577 11.577902 0.483167 44 1 0 -0.935370 11.038200 4.904215 45 1 0 -0.170921 10.053447 6.171989 46 1 0 -0.416203 6.479059 3.655973 47 1 0 -2.191976 6.465903 3.611657 48 1 0 -1.283466 7.386418 2.399212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828947 0.000000 3 F 8.713530 5.416118 0.000000 4 O 4.660087 4.226032 4.800651 0.000000 5 N 5.455351 3.836742 5.507652 2.828443 0.000000 6 N 5.988596 5.139834 6.075729 3.061485 1.348130 7 N 7.641801 5.251808 5.409865 4.442730 2.188846 8 N 2.555487 5.214211 7.457861 2.798747 4.385223 9 N 9.343753 12.639373 13.276725 9.055625 10.181608 10 C 7.261179 5.785340 5.975640 4.018127 2.082180 11 C 6.583500 3.947922 5.079780 3.768518 1.345083 12 C 4.072247 2.987617 5.803450 2.416283 1.449926 13 C 4.022085 2.862900 4.883056 1.405567 2.479441 14 C 2.842707 2.978253 5.882707 2.440696 3.840188 15 C 3.723419 3.830975 5.624217 2.928523 5.027618 16 C 1.734033 4.174015 7.184707 2.957538 4.272602 17 C 1.716917 6.253452 9.556128 5.014122 5.939981 18 C 2.539502 6.282676 8.831306 4.117091 5.356482 19 C 8.188611 11.525896 12.373241 8.026631 9.186764 20 C 3.984471 7.575613 9.554484 4.799632 6.069660 21 C 4.696574 8.646016 10.900371 6.117818 7.060213 22 C 6.071608 9.877930 11.714457 7.006395 7.971071 23 C 6.755281 10.156918 11.315935 6.806656 8.012619 24 C 6.293542 9.271069 10.028362 5.655557 7.157108 25 C 4.977577 7.949320 9.074471 4.518077 6.133351 26 C 5.240966 2.369173 3.620518 2.355908 2.961306 27 C 6.417428 3.620924 2.346378 2.650796 3.586503 28 C 7.575820 4.072120 1.344007 4.036457 4.583975 29 C 7.802175 3.615401 2.349706 4.947211 5.053256 30 C 6.869411 2.344324 3.607781 4.795260 4.628399 31 C 5.549519 1.353413 4.062898 3.679246 3.617660 32 H 8.066908 6.859445 6.597255 4.739744 3.123490 33 H 6.730705 3.327913 4.891043 4.257221 2.134192 34 H 4.164129 4.768044 5.749231 0.974567 3.211332 35 H 2.834641 2.249576 6.202398 3.358529 4.122314 36 H 2.452739 7.156631 10.634054 6.077809 6.865265 37 H 4.417634 8.637838 11.406648 6.613479 7.306664 38 H 6.770948 10.732666 12.756595 8.026893 8.819897 39 H 7.120632 9.728824 9.891895 5.845368 7.487127 40 H 4.918626 7.345937 8.076877 3.669632 5.634517 41 H 6.582322 4.511638 2.585811 2.263552 3.718122 42 H 8.834635 4.505934 2.589361 5.990215 6.015615 43 H 7.292479 2.556685 4.508712 5.761354 5.358222 44 H 4.094046 2.295706 6.139562 3.359635 2.079054 45 H 3.531404 3.836882 6.740414 2.705415 2.048342 46 H 4.207473 4.672271 5.544078 2.582969 5.136755 47 H 3.481207 4.401040 6.593438 3.918879 5.940890 48 H 4.619405 3.527797 4.881482 3.307976 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482072 6.443341 0.000000 9 N 9.226614 11.342721 7.628481 0.000000 10 C 1.319579 1.359508 5.770120 10.036197 0.000000 11 C 2.201611 1.320761 5.661934 11.376838 2.088952 12 C 2.435770 3.602660 3.348451 10.005680 3.475211 13 C 3.281138 4.363903 2.969613 10.015954 4.256211 14 C 4.615674 5.856867 2.477354 10.048672 5.712440 15 C 5.708994 6.853444 3.164237 10.350433 6.722957 16 C 4.749006 6.427867 1.301753 8.885607 6.008124 17 C 6.099319 8.074740 2.308079 7.753205 7.416380 18 C 5.304608 7.403417 1.381215 6.859983 6.612608 19 C 8.300355 10.467795 6.487942 1.157946 9.191681 20 C 5.693797 7.918934 2.466475 5.385839 6.928483 21 C 6.611547 8.855778 3.731813 4.830907 7.810690 22 C 7.333170 9.587400 4.877086 3.508290 8.431431 23 C 7.243595 9.466379 5.082412 2.596086 8.249661 24 C 6.415859 8.595088 4.250708 3.508462 7.417021 25 C 5.585015 7.778846 2.869288 4.832008 6.711780 26 C 3.966890 4.255790 4.433909 11.371269 4.564696 27 C 4.309443 4.309956 5.216096 11.583681 4.638585 28 C 5.373038 4.838837 6.564553 12.912239 5.451623 29 C 6.065406 5.296591 7.223297 13.976323 6.130118 30 C 5.827475 5.248695 6.683729 13.808641 6.073690 31 C 4.845504 4.745990 5.348104 12.568459 5.338821 32 H 2.099663 2.152073 6.403168 9.774088 1.080750 33 H 3.229925 2.150880 6.134314 12.304582 3.150092 34 H 3.217498 4.979447 1.976960 8.180747 4.341024 35 H 5.108580 6.100738 3.321218 10.943528 6.142663 36 H 6.975695 8.973556 3.350934 7.706433 8.281757 37 H 6.981992 9.175298 4.069055 5.637125 8.205622 38 H 8.167496 10.404949 5.836394 3.487778 9.238057 39 H 6.667190 8.741576 4.893226 3.488135 7.547730 40 H 5.161592 7.248557 2.520736 5.647754 6.258879 41 H 4.109479 4.393245 4.984460 10.807245 4.448873 42 H 7.001834 6.003189 8.298368 14.986521 6.937797 43 H 6.624277 5.926027 7.431451 14.701296 6.846820 44 H 3.264476 3.970735 4.034937 10.905952 4.128855 45 H 2.522228 4.196796 2.734164 9.136971 3.756746 46 H 5.583958 6.872674 2.968149 9.612564 6.585677 47 H 6.624213 7.853821 3.464346 10.531145 7.700269 48 H 6.029488 6.830852 4.169258 11.308426 6.893012 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340066 1.550130 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827471 3.914017 2.551087 1.534592 0.000000 16 C 5.435239 2.956881 2.518745 1.506673 2.483358 17 C 7.216380 4.762535 4.810457 3.914174 4.677895 18 C 6.681676 4.355880 4.268418 3.669688 4.344134 19 C 10.416600 8.933505 8.936504 8.922323 9.254546 20 C 7.409498 5.334393 5.286927 4.936466 5.475232 21 C 8.398691 6.367448 6.524055 6.143310 6.765020 22 C 9.285872 7.447333 7.593875 7.342761 7.879342 23 C 9.287190 7.636977 7.628057 7.536794 7.918081 24 C 8.404578 6.804737 6.607457 6.599829 6.859165 25 C 7.419882 5.607580 5.350492 5.236930 5.548542 26 C 3.205170 2.506617 1.523976 2.531176 3.006355 27 C 3.594047 3.568979 2.537009 3.623710 3.675213 28 C 4.222011 4.698986 3.806990 4.768802 4.683466 29 C 4.521127 5.054612 4.348158 5.121301 5.137052 30 C 4.213003 4.367994 3.843131 4.414478 4.679501 31 C 3.557296 3.090509 2.553811 3.112281 3.643268 32 H 3.132580 4.461150 5.181542 6.619171 7.568814 33 H 1.081515 2.856638 3.538438 4.810239 5.840282 34 H 4.351808 2.646194 1.931004 2.508570 3.070566 35 H 4.876035 2.762127 2.165293 1.092967 2.159861 36 H 8.138718 5.719024 5.868395 4.950106 5.679107 37 H 8.633914 6.514782 6.807191 6.304220 7.042339 38 H 10.124752 8.307047 8.553989 8.274181 8.860390 39 H 8.659666 7.269175 6.956560 7.080030 7.201803 40 H 6.866589 5.127107 4.638572 4.612629 4.771431 41 H 3.908487 3.821083 2.739791 3.875014 3.818867 42 H 5.344762 6.099647 5.431097 6.173066 6.106082 43 H 4.865552 5.044486 4.688205 5.085152 5.396686 44 H 2.735432 1.091195 2.189014 2.810151 4.234036 45 H 3.311899 1.091434 2.178565 2.765692 4.189236 46 H 6.002354 4.198432 2.770034 2.164948 1.092005 47 H 6.785664 4.710259 3.502132 2.169575 1.092006 48 H 5.788159 4.239753 2.812237 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737068 6.608748 5.702042 0.000000 20 C 3.595729 2.535412 1.474233 4.227893 0.000000 21 C 4.715938 3.024195 2.501918 3.721187 1.401068 22 C 5.973098 4.402235 3.774156 2.455041 2.421090 23 C 6.315411 5.195671 4.263912 1.438140 2.789753 24 C 5.539945 4.939430 3.765124 2.454939 2.421185 25 C 4.155740 3.758946 2.487256 3.722055 1.400473 26 C 3.861005 6.236262 5.758572 10.318902 6.777136 27 C 4.886596 7.252285 6.584914 10.595246 7.417061 28 C 6.136645 8.537552 7.934976 11.942420 8.798403 29 C 6.574809 8.974375 8.560385 12.966979 9.573348 30 C 5.854584 8.179598 7.946958 12.749736 9.092330 31 C 4.506721 6.814240 6.585726 11.490151 7.752051 32 H 6.804148 8.042626 7.147520 9.022849 7.256878 33 H 5.687868 7.593078 7.199477 11.312874 8.078839 34 H 2.488030 4.243599 3.227801 7.126635 3.828781 35 H 2.120851 4.259244 4.328789 9.803534 5.703657 36 H 3.488675 1.079887 2.209991 6.601588 2.936683 37 H 4.818144 2.734781 2.724680 4.588539 2.160855 38 H 6.861840 5.068296 4.649363 2.673665 3.405600 39 H 6.185304 5.879679 4.636446 2.673585 3.405832 40 H 3.776383 4.027542 2.685849 4.597476 2.150748 41 H 4.924710 7.180031 6.336573 9.862503 6.983311 42 H 7.639928 10.041115 9.638479 13.991992 10.646733 43 H 6.488476 8.720481 8.631209 13.624326 9.850671 44 H 3.342562 5.069285 4.941294 9.816915 6.063093 45 H 2.572015 3.923576 3.506238 8.053284 4.429940 46 H 2.756918 4.791075 4.173848 8.553405 5.068247 47 H 2.695008 4.494716 4.395686 9.426639 5.581002 48 H 3.437686 5.711741 5.399022 10.228907 6.520753 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038039 9.086329 9.047946 7.954695 6.739808 27 C 8.738532 9.656446 9.421633 8.214836 7.122583 28 C 10.120449 11.042313 10.789781 9.564608 8.492867 29 C 10.854576 11.875523 11.751694 10.584793 9.432901 30 C 10.305530 11.423896 11.461382 10.390628 9.153048 31 C 8.942641 10.082184 10.175393 9.153633 7.886727 32 H 8.057333 8.513203 8.222630 7.434717 6.917419 33 H 9.090618 10.065542 10.130602 9.236242 8.169385 34 H 5.154210 6.040914 5.872241 4.756060 3.572897 35 H 6.798311 8.069826 8.394562 7.545693 6.169637 36 H 2.924806 4.245394 5.261253 5.280184 4.283851 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326001 9.129241 8.760770 7.498907 6.507922 42 H 11.933857 12.945193 12.795222 11.608936 10.477287 43 H 11.013733 12.184158 12.307322 11.285669 10.016061 44 H 7.009815 8.170630 8.489918 7.733001 6.498082 45 H 5.365354 6.456628 6.741980 6.029490 4.847025 46 H 6.425032 7.410676 7.279921 6.124892 4.893527 47 H 6.780318 7.933984 8.075670 7.110573 5.798333 48 H 7.825464 8.926272 8.915591 7.805029 6.523239 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382187 1.391324 0.000000 31 C 1.394885 2.381537 2.718915 2.393321 1.384769 32 H 5.532169 5.462004 6.242866 7.012815 7.067959 33 H 3.045916 3.541851 3.909863 3.885642 3.429391 34 H 3.199681 3.616849 5.002721 5.884061 5.638903 35 H 2.743144 4.022334 4.969870 5.021930 4.066190 36 H 7.287323 8.326283 9.605119 10.008582 9.167338 37 H 8.326607 9.165918 10.529932 11.147999 10.475228 38 H 10.060319 10.675455 12.061572 12.863408 12.365174 39 H 8.191133 8.269009 9.570596 10.685184 10.631324 40 H 5.930226 6.197185 7.547913 8.539855 8.353071 41 H 2.150819 1.082289 2.146898 3.405927 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746984 3.991180 4.918368 4.970059 4.035702 45 H 3.457270 4.471155 5.688348 6.113937 5.417757 46 H 3.347296 3.693908 4.799848 5.516132 5.289566 47 H 4.007518 4.730846 5.656449 5.989888 5.435208 48 H 2.667808 3.178179 3.938530 4.280688 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374541 0.000000 33 H 2.971429 4.165303 0.000000 34 H 4.434302 4.969841 4.927916 0.000000 35 H 2.796883 7.125156 4.719162 3.514308 0.000000 36 H 7.806052 8.863885 8.517265 5.284334 5.202043 37 H 9.093730 8.522279 9.255447 5.683272 6.805677 38 H 11.009830 9.281911 10.905757 7.064991 8.938920 39 H 9.467041 7.470007 9.522416 5.036766 8.088369 40 H 7.143069 6.522917 7.582638 2.782107 5.628251 41 H 3.371854 5.124216 4.131599 3.185920 4.516427 42 H 3.388285 7.770965 4.647657 6.937098 6.028660 43 H 2.134573 7.861047 3.941254 6.556686 4.534350 44 H 2.800194 5.165190 2.693356 3.631605 2.579421 45 H 4.099315 4.605136 3.798213 2.526674 3.094747 46 H 4.288231 7.320815 6.178266 2.622839 3.062951 47 H 4.441881 8.546476 6.759162 3.892473 2.514695 48 H 3.111372 7.776529 5.647431 3.724591 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304485 0.000000 38 H 4.709020 2.464096 0.000000 39 H 6.294611 4.960210 4.302439 0.000000 40 H 4.753933 4.298273 4.959765 2.479108 0.000000 41 H 8.256802 8.866049 10.171225 7.448369 5.535013 42 H 11.070796 12.231082 13.937430 11.670298 9.564907 43 H 9.656352 11.097751 13.092238 11.580600 9.260363 44 H 5.955223 7.009395 8.973266 8.261371 6.070364 45 H 4.829210 5.475326 7.278093 6.601152 4.538544 46 H 5.804306 6.860690 8.437854 6.353006 4.008969 47 H 5.388535 6.968593 8.867207 7.527335 5.132956 48 H 6.710726 8.105309 9.917956 8.070475 5.680428 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967393 4.507338 0.000000 45 H 4.552385 7.169371 6.067001 1.778024 0.000000 46 H 3.522396 6.479084 6.126364 4.755357 4.377985 47 H 4.895803 6.910309 6.019845 4.914842 4.848756 48 H 3.518346 5.183179 4.621491 4.442041 4.752330 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358664 0.0722455 0.0650780 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866867551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= 0.000077 -0.000012 0.000005 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2377. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2634 430. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2377. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2424 621. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 -0.000000000 -0.000002887 -0.000001173 2 9 -0.000000945 -0.000001338 -0.000000234 3 9 0.000000993 0.000002809 0.000000896 4 8 0.000000337 0.000000847 0.000000238 5 7 -0.000001884 0.000000559 0.000000938 6 7 -0.000002115 0.000001595 0.000001238 7 7 -0.000002759 0.000002117 0.000001481 8 7 0.000000575 -0.000000928 -0.000000600 9 7 0.000001323 0.000001222 0.000000185 10 6 -0.000002653 0.000002040 0.000001631 11 6 -0.000002475 0.000001377 0.000001193 12 6 -0.000001454 -0.000000149 0.000000256 13 6 0.000000050 -0.000000144 -0.000000078 14 6 0.000000347 -0.000001226 -0.000000633 15 6 0.000001914 -0.000000844 -0.000000907 16 6 0.000000615 -0.000001349 -0.000000713 17 6 0.000000201 -0.000002560 -0.000001075 18 6 0.000000443 -0.000001467 -0.000000728 19 6 0.000001134 0.000000847 0.000000014 20 6 0.000000632 -0.000000918 -0.000000599 21 6 0.000000193 -0.000001317 -0.000000561 22 6 0.000000348 -0.000000882 -0.000000373 23 6 0.000000983 0.000000218 -0.000000167 24 6 0.000001473 0.000000730 -0.000000079 25 6 0.000001144 0.000000178 -0.000000295 26 6 -0.000000112 0.000000347 0.000000178 27 6 0.000000416 0.000001489 0.000000479 28 6 0.000000586 0.000001799 0.000000547 29 6 0.000000037 0.000001095 0.000000480 30 6 -0.000000485 0.000000095 0.000000162 31 6 -0.000000431 -0.000000313 0.000000056 32 1 -0.000002796 0.000002911 0.000001921 33 1 -0.000002613 0.000000797 0.000001019 34 1 0.000000497 0.000000520 0.000000107 35 1 0.000000106 -0.000001753 -0.000000749 36 1 0.000000010 -0.000003223 -0.000001351 37 1 -0.000000251 -0.000002239 -0.000000838 38 1 0.000000057 -0.000001232 -0.000000528 39 1 0.000001819 0.000001576 0.000000130 40 1 0.000001527 0.000000584 -0.000000161 41 1 0.000000844 0.000001972 0.000000561 42 1 0.000000092 0.000001447 0.000000541 43 1 -0.000000809 -0.000000486 0.000000006 44 1 -0.000001810 -0.000000905 0.000000144 45 1 -0.000001455 -0.000000581 0.000000136 46 1 0.000002209 -0.000000218 -0.000000684 47 1 0.000002248 -0.000001606 -0.000001267 48 1 0.000001895 -0.000000609 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003223 RMS 0.000001228 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 0.000000039 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -1.41D-11 DEPred=-3.51D-11 R= 4.02D-01 Trust test= 4.02D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.68537126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023880D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 0.00000 0.00000 -0.00000 -0.00000 3.27685 R2 3.24450 -0.00000 0.00000 -0.00000 -0.00000 3.24450 R3 2.55758 -0.00000 0.00000 -0.00000 -0.00000 2.55758 R4 2.53981 -0.00000 0.00000 -0.00000 -0.00000 2.53981 R5 2.65614 -0.00000 0.00000 -0.00000 -0.00000 2.65614 R6 1.84167 0.00000 0.00000 0.00000 0.00000 1.84167 R7 2.54760 -0.00000 0.00000 -0.00000 -0.00000 2.54760 R8 2.54184 0.00000 0.00000 0.00000 0.00000 2.54184 R9 2.73996 0.00000 0.00000 0.00000 0.00000 2.73996 R10 2.49364 -0.00000 0.00000 -0.00000 -0.00000 2.49364 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49588 0.00000 0.00000 0.00000 0.00000 2.49588 R13 2.45996 -0.00000 0.00000 -0.00000 -0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 0.00000 0.00000 2.18820 R16 2.04232 -0.00000 0.00000 -0.00000 -0.00000 2.04232 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92932 0.00000 0.00000 0.00000 0.00000 2.92932 R19 2.06206 -0.00000 0.00000 -0.00000 -0.00000 2.06206 R20 2.06251 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R22 2.87990 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84720 -0.00000 0.00000 -0.00000 -0.00000 2.84720 R25 2.06541 -0.00000 0.00000 -0.00000 -0.00000 2.06541 R26 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R27 2.06359 -0.00000 0.00000 0.00000 0.00000 2.06359 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58332 0.00000 0.00000 0.00000 0.00000 2.58332 R30 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R31 2.78590 0.00000 0.00000 0.00000 0.00000 2.78590 R32 2.71769 0.00000 0.00000 0.00000 0.00000 2.71769 R33 2.64764 0.00000 0.00000 0.00000 0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04970 -0.00000 0.00000 -0.00000 -0.00000 2.04970 R37 2.64569 0.00000 0.00000 0.00000 0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 0.00000 0.00000 0.00000 0.00000 2.64388 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63489 -0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 -0.00000 0.00000 -0.00000 -0.00000 2.63595 R45 2.61987 0.00000 0.00000 0.00000 0.00000 2.61987 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61814 0.00000 0.00000 0.00000 0.00000 2.61814 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61683 0.00000 0.00000 0.00000 0.00000 2.61683 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56249 -0.00000 0.00000 -0.00000 -0.00000 1.56249 A2 1.86841 0.00000 0.00000 0.00000 0.00000 1.86841 A3 1.91400 0.00000 0.00000 -0.00000 -0.00000 1.91400 A4 2.11178 -0.00000 0.00000 -0.00000 -0.00000 2.11177 A5 2.25535 0.00000 0.00000 0.00000 0.00000 2.25535 A6 1.79088 -0.00000 0.00000 0.00000 0.00000 1.79088 A7 1.78719 -0.00000 0.00000 -0.00000 -0.00000 1.78719 A8 1.95434 -0.00000 0.00000 0.00000 0.00000 1.95434 A9 2.00618 0.00000 0.00000 0.00000 0.00000 2.00618 A10 2.12427 -0.00000 0.00000 0.00000 0.00000 2.12427 A11 2.15272 -0.00000 0.00000 -0.00000 -0.00000 2.15272 A12 1.92651 -0.00000 0.00000 0.00000 0.00000 1.92651 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90217 0.00000 0.00000 0.00000 0.00000 1.90217 A17 1.85986 -0.00000 0.00000 -0.00000 -0.00000 1.85986 A18 1.93283 -0.00000 0.00000 0.00000 0.00000 1.93283 A19 1.91820 0.00000 0.00000 -0.00000 -0.00000 1.91820 A20 1.90416 0.00000 0.00000 0.00000 0.00000 1.90416 A21 1.91242 0.00000 0.00000 -0.00000 -0.00000 1.91242 A22 1.93156 -0.00000 0.00000 -0.00000 -0.00000 1.93156 A23 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A24 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A25 1.90678 -0.00000 0.00000 0.00000 0.00000 1.90678 A26 1.92540 -0.00000 0.00000 -0.00000 -0.00000 1.92540 A27 1.93817 -0.00000 0.00000 -0.00000 -0.00000 1.93817 A28 1.92731 -0.00000 0.00000 -0.00000 -0.00000 1.92731 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 0.00000 0.00000 0.00000 1.91077 A31 1.90977 -0.00000 0.00000 0.00000 0.00000 1.90977 A32 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A33 1.91772 0.00000 0.00000 0.00000 0.00000 1.91772 A34 1.92409 -0.00000 0.00000 -0.00000 -0.00000 1.92409 A35 1.92876 -0.00000 0.00000 -0.00000 -0.00000 1.92876 A36 1.89979 -0.00000 0.00000 -0.00000 -0.00000 1.89979 A37 1.89915 0.00000 0.00000 0.00000 0.00000 1.89915 A38 1.89378 0.00000 0.00000 0.00000 0.00000 1.89378 A39 1.98794 0.00000 0.00000 0.00000 0.00000 1.98794 A40 2.13724 -0.00000 0.00000 0.00000 0.00000 2.13724 A41 2.15781 0.00000 0.00000 -0.00000 -0.00000 2.15781 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A43 2.10937 -0.00000 0.00000 -0.00000 -0.00000 2.10937 A44 2.24758 0.00000 0.00000 0.00000 0.00000 2.24758 A45 1.99394 -0.00000 0.00000 -0.00000 -0.00000 1.99394 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A49 2.09080 -0.00000 0.00000 0.00000 0.00000 2.09080 A50 2.08178 -0.00000 0.00000 -0.00000 -0.00000 2.08178 A51 2.10520 0.00000 0.00000 0.00000 0.00000 2.10520 A52 2.09825 -0.00000 0.00000 0.00000 0.00000 2.09825 A53 2.07959 -0.00000 0.00000 -0.00000 -0.00000 2.07959 A54 2.08632 -0.00000 0.00000 -0.00000 -0.00000 2.08632 A55 2.10268 -0.00000 0.00000 -0.00000 -0.00000 2.10268 A56 2.09415 0.00000 0.00000 0.00000 0.00000 2.09415 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A59 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A60 2.08654 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A61 2.09380 0.00000 0.00000 0.00000 0.00000 2.09380 A62 2.10284 -0.00000 0.00000 -0.00000 -0.00000 2.10284 A63 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A64 2.08374 -0.00000 0.00000 0.00000 0.00000 2.08374 A65 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A66 2.10663 0.00000 0.00000 0.00000 0.00000 2.10663 A67 2.12952 -0.00000 0.00000 -0.00000 -0.00000 2.12952 A68 2.04664 0.00000 0.00000 0.00000 0.00000 2.04664 A69 2.08791 0.00000 0.00000 0.00000 0.00000 2.08791 A70 2.09496 0.00000 0.00000 0.00000 0.00000 2.09496 A71 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A72 2.06788 -0.00000 0.00000 0.00000 0.00000 2.06788 A73 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 A74 2.14150 -0.00000 0.00000 -0.00000 -0.00000 2.14150 A75 2.06231 0.00000 0.00000 0.00000 0.00000 2.06231 A76 2.09771 0.00000 0.00000 -0.00000 -0.00000 2.09771 A77 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A78 2.07887 -0.00000 0.00000 -0.00000 -0.00000 2.07887 A79 2.12367 -0.00000 0.00000 -0.00000 -0.00000 2.12367 A80 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A81 2.07847 -0.00000 0.00000 -0.00000 -0.00000 2.07847 A82 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 A83 2.14914 0.00000 0.00000 0.00000 0.00000 2.14914 A84 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A85 3.14189 0.00000 0.00000 0.00000 0.00000 3.14189 D1 -0.00026 -0.00000 0.00000 0.00000 0.00000 -0.00026 D2 3.12092 -0.00000 0.00000 -0.00000 -0.00000 3.12092 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11270 0.00000 0.00000 -0.00000 -0.00000 -3.11270 D5 1.23919 0.00000 0.00000 0.00001 0.00001 1.23920 D6 -0.88045 -0.00000 0.00000 0.00001 0.00001 -0.88044 D7 -2.97873 0.00000 0.00000 0.00001 0.00001 -2.97872 D8 0.00615 -0.00000 0.00000 -0.00000 -0.00000 0.00615 D9 3.08486 -0.00000 0.00000 -0.00001 -0.00001 3.08485 D10 -0.00736 0.00000 0.00000 0.00000 0.00000 -0.00736 D11 -3.14012 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D103 0.00056 -0.00000 0.00000 -0.00000 -0.00000 0.00056 D104 3.13770 -0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 0.00000 0.00000 0.00000 0.00000 -0.01942 D106 3.10953 0.00000 0.00000 0.00000 0.00000 3.10953 D107 -3.13058 0.00000 0.00000 0.00000 0.00000 -3.13058 D108 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 D110 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D111 0.00312 -0.00000 0.00000 -0.00000 -0.00000 0.00312 D112 -3.13627 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D113 -3.14061 0.00000 0.00000 0.00000 0.00000 -3.14061 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D116 3.13979 0.00000 0.00000 0.00000 0.00000 3.13979 D117 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 -0.00000 0.00000 -0.00000 -0.00000 0.00128 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.620071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962957 7.948338 6.665656 2 9 0 -2.010531 10.803484 2.889459 3 9 0 2.351588 9.527647 -0.056469 4 8 0 1.107008 8.410743 4.443510 5 7 0 1.133750 11.171703 5.057069 6 7 0 2.183332 10.902719 5.859239 7 7 0 2.699751 12.558015 4.411449 8 7 0 -0.483231 7.355959 6.490840 9 7 0 3.712834 4.223736 12.038449 10 6 0 3.095137 11.758162 5.437200 11 6 0 1.460172 12.154682 4.198902 12 6 0 -0.086824 10.393307 5.138224 13 6 0 -0.044895 9.172981 4.183262 14 6 0 -1.330326 8.308389 4.366556 15 6 0 -1.303924 7.079804 3.447398 16 6 0 -1.463449 7.861280 5.799188 17 6 0 -2.194609 7.256439 8.036320 18 6 0 -0.876037 7.013188 7.769890 19 6 0 2.938074 4.697179 11.319812 20 6 0 0.107407 6.424092 8.696803 21 6 0 -0.143047 6.371278 10.074292 22 6 0 0.779559 5.802809 10.938208 23 6 0 1.975699 5.284872 10.427232 24 6 0 2.242331 5.339650 9.054883 25 6 0 1.310073 5.907211 8.199054 26 6 0 0.061692 9.664239 2.744579 27 6 0 1.175940 9.352368 1.966553 28 6 0 1.266821 9.841257 0.672424 29 6 0 0.287969 10.639846 0.103559 30 6 0 -0.828562 10.956990 0.870736 31 6 0 -0.919293 10.467346 2.162867 32 1 0 4.075996 11.811336 5.887876 33 1 0 0.771411 12.538897 3.458861 34 1 0 0.972243 7.973973 5.304238 35 1 0 -2.195427 8.928848 4.119153 36 1 0 -2.751088 7.052168 8.938961 37 1 0 -1.057140 6.791658 10.479504 38 1 0 0.584302 5.765064 12.003821 39 1 0 3.171250 4.936920 8.667226 40 1 0 1.505683 5.947087 7.133791 41 1 0 1.965947 8.735303 2.374558 42 1 0 0.401512 11.001116 -0.911387 43 1 0 -1.627585 11.577886 0.483156 44 1 0 -0.935376 11.038210 4.904203 45 1 0 -0.170934 10.053461 6.171984 46 1 0 -0.416189 6.479061 3.655987 47 1 0 -2.191962 6.465897 3.611666 48 1 0 -1.283453 7.386410 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828937 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660082 4.226031 4.800652 0.000000 5 N 5.455331 3.836746 5.507660 2.828439 0.000000 6 N 5.988569 5.139837 6.075750 3.061487 1.348130 7 N 7.641782 5.251818 5.409864 4.442716 2.188846 8 N 2.555487 5.214214 7.457860 2.798748 4.385229 9 N 9.343754 12.639383 13.276727 9.055631 10.181630 10 C 7.261154 5.785347 5.975656 4.018120 2.082180 11 C 6.583485 3.947931 5.079776 3.768506 1.345083 12 C 4.072230 2.987614 5.803452 2.416283 1.449926 13 C 4.022078 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882705 2.440696 3.840188 15 C 3.723430 3.830977 5.624214 2.928521 5.027618 16 C 1.734033 4.174013 7.184706 2.957537 4.272597 17 C 1.716917 6.253447 9.556125 5.014118 5.939967 18 C 2.539502 6.282676 8.831305 4.117090 5.356481 19 C 8.188612 11.525905 12.373243 8.026636 9.186784 20 C 3.984472 7.575617 9.554484 4.799634 6.069667 21 C 4.696574 8.646026 10.900375 6.117823 7.060228 22 C 6.071608 9.877941 11.714462 7.006400 7.971090 23 C 6.755282 10.156926 11.315936 6.806660 8.012635 24 C 6.293543 9.271072 10.028359 5.655558 7.157117 25 C 4.977579 7.949320 9.074467 4.518076 6.133355 26 C 5.240960 2.369173 3.620518 2.355908 2.961311 27 C 6.417424 3.620924 2.346378 2.650797 3.586509 28 C 7.575816 4.072120 1.344007 4.036459 4.583983 29 C 7.802170 3.615401 2.349706 4.947212 5.053264 30 C 6.869405 2.344325 3.607781 4.795260 4.628407 31 C 5.549511 1.353413 4.062899 3.679246 3.617666 32 H 8.066880 6.859452 6.597276 4.739738 3.123490 33 H 6.730696 3.327923 4.891025 4.257207 2.134192 34 H 4.164123 4.768043 5.749232 0.974567 3.211333 35 H 2.834640 2.249576 6.202396 3.358529 4.122317 36 H 2.452738 7.156624 10.634051 6.077805 6.865247 37 H 4.417634 8.637852 11.406655 6.613486 7.306682 38 H 6.770948 10.732680 12.756602 8.026901 8.819921 39 H 7.120633 9.728824 9.891889 5.845367 7.487134 40 H 4.918628 7.345932 8.076868 3.669626 5.634512 41 H 6.582319 4.511638 2.585811 2.263554 3.718126 42 H 8.834630 4.505935 2.589361 5.990216 6.015624 43 H 7.292472 2.556686 4.508712 5.761354 5.358230 44 H 4.094032 2.295702 6.139560 3.359636 2.079055 45 H 3.531380 3.836877 6.740417 2.705417 2.048341 46 H 4.207483 4.672273 5.544077 2.582967 5.136753 47 H 3.481224 4.401042 6.593434 3.918877 5.940889 48 H 4.619414 3.527800 4.881477 3.307974 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443340 0.000000 9 N 9.226636 11.342737 7.628482 0.000000 10 C 1.319579 1.359508 5.770118 10.036215 0.000000 11 C 2.201611 1.320761 5.661938 11.376857 2.088952 12 C 2.435769 3.602661 3.348461 10.005703 3.475211 13 C 3.281141 4.363898 2.969617 10.015963 4.256210 14 C 4.615674 5.856864 2.477354 10.048671 5.712437 15 C 5.708995 6.853438 3.164229 10.350417 6.722953 16 C 4.748997 6.427860 1.301753 8.885607 6.008114 17 C 6.099296 8.074724 2.308079 7.753206 7.416357 18 C 5.304599 7.403411 1.381215 6.859984 6.612597 19 C 8.300374 10.467809 6.487943 1.157946 9.191695 20 C 5.693798 7.918934 2.466475 5.385840 6.928481 21 C 6.611555 8.855790 3.731815 4.830907 7.810696 22 C 7.333184 9.587416 4.877088 3.508291 8.431442 23 C 7.243610 9.466389 5.082413 2.596086 8.249670 24 C 6.415868 8.595087 4.250706 3.508462 7.417022 25 C 5.585017 7.778840 2.869286 4.832008 6.711775 26 C 3.966900 4.255790 4.433911 11.371276 4.564703 27 C 4.309459 4.309953 5.216097 11.583685 4.638594 28 C 5.373057 4.838839 6.564553 12.912243 5.451638 29 C 6.065424 5.296601 7.223298 13.976329 6.130135 30 C 5.827488 5.248707 6.683730 13.808649 6.073705 31 C 4.845514 4.745998 5.348106 12.568468 5.338831 32 H 2.099663 2.152073 6.403163 9.774104 1.080750 33 H 3.229925 2.150880 6.134319 12.304601 3.150092 34 H 3.217502 4.979438 1.976960 8.180752 4.341019 35 H 5.108580 6.100742 3.321219 10.943531 6.142665 36 H 6.975667 8.973537 3.350934 7.706435 8.281730 37 H 6.982000 9.175315 4.069059 5.637125 8.205632 38 H 8.167513 10.404971 5.836397 3.487779 9.238074 39 H 6.667198 8.741570 4.893223 3.488135 7.547729 40 H 5.161587 7.248539 2.520731 5.647753 6.258864 41 H 4.109495 4.393236 4.984460 10.807249 4.448879 42 H 7.001853 6.003201 8.298368 14.986527 6.937817 43 H 6.624290 5.926042 7.431453 14.701305 6.846836 44 H 3.264474 3.970739 4.034950 10.905978 4.128856 45 H 2.522224 4.196797 2.734176 9.136999 3.756745 46 H 5.583958 6.872663 2.968138 9.612543 6.585670 47 H 6.624212 7.853816 3.464335 10.531124 7.700264 48 H 6.029491 6.830848 4.169251 11.308410 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827468 3.914018 2.551087 1.534592 0.000000 16 C 5.435235 2.956879 2.518744 1.506673 2.483359 17 C 7.216370 4.762527 4.810454 3.914174 4.677898 18 C 6.681675 4.355884 4.268419 3.669688 4.344130 19 C 10.416616 8.933527 8.936512 8.922323 9.254531 20 C 7.409504 5.334405 5.286931 4.936466 5.475223 21 C 8.398707 6.367468 6.524064 6.143312 6.765011 22 C 9.285891 7.447356 7.593885 7.342763 7.879331 23 C 9.287204 7.636997 7.628064 7.536794 7.918068 24 C 8.404582 6.804751 6.607460 6.599827 6.859151 25 C 7.419881 5.607589 5.350493 5.236927 5.548530 26 C 3.205169 2.506618 1.523976 2.531176 3.006355 27 C 3.594042 3.568981 2.537009 3.623709 3.675210 28 C 4.222010 4.698987 3.806990 4.768801 4.683464 29 C 4.521131 5.054613 4.348157 5.121300 5.137050 30 C 4.213011 4.367994 3.843130 4.414477 4.679501 31 C 3.557302 3.090508 2.553811 3.112280 3.643269 32 H 3.132580 4.461150 5.181541 6.619167 7.568810 33 H 1.081515 2.856638 3.538432 4.810239 5.840278 34 H 4.351801 2.646198 1.931005 2.508567 3.070559 35 H 4.876040 2.762128 2.165293 1.092967 2.159861 36 H 8.138705 5.719013 5.868390 4.950106 5.679112 37 H 8.633936 6.514803 6.807202 6.304224 7.042333 38 H 10.124778 8.307073 8.554001 8.274184 8.860379 39 H 8.659665 7.269186 6.956561 7.080025 7.201787 40 H 6.866578 5.127108 4.638568 4.612623 4.771419 41 H 3.908477 3.821085 2.739792 3.875013 3.818863 42 H 5.344767 6.099648 5.431096 6.173064 6.106080 43 H 4.865563 5.044485 4.688204 5.085151 5.396687 44 H 2.735436 1.091195 2.189015 2.810155 4.234039 45 H 3.311901 1.091434 2.178565 2.765690 4.189234 46 H 6.002347 4.198432 2.770034 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758948 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758572 10.318908 6.777139 27 C 4.886594 7.252282 6.584913 10.595251 7.417063 28 C 6.136643 8.537550 7.934975 11.942424 8.798404 29 C 6.574807 8.974372 8.560385 12.966984 9.573350 30 C 5.854582 8.179594 7.946958 12.749743 9.092333 31 C 4.506719 6.814236 6.585726 11.490159 7.752054 32 H 6.804136 8.042599 7.147506 9.022861 7.256871 33 H 5.687867 7.593074 7.199480 11.312891 8.078847 34 H 2.488026 4.243594 3.227799 7.126640 3.828782 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818147 2.734777 2.724680 4.588539 2.160855 38 H 6.861842 5.068294 4.649363 2.673666 3.405601 39 H 6.185302 5.879681 4.636447 2.673585 3.405832 40 H 3.776381 4.027546 2.685849 4.597476 2.150748 41 H 4.924709 7.180029 6.336573 9.862506 6.983312 42 H 7.639926 10.041112 9.638479 13.991997 10.646735 43 H 6.488474 8.720477 8.631210 13.624334 9.850674 44 H 3.342565 5.069282 4.941303 9.816940 6.063109 45 H 2.572010 3.923563 3.506242 8.053311 4.429955 46 H 2.756918 4.791077 4.173841 8.553385 5.068235 47 H 2.695010 4.494723 4.395681 9.426619 5.580991 48 H 3.437686 5.711744 5.399017 10.228892 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038047 9.086338 9.047952 7.954696 6.739807 27 C 8.738538 9.656453 9.421636 8.214835 7.122581 28 C 10.120454 11.042319 10.789784 9.564607 8.492864 29 C 10.854583 11.875530 11.751699 10.584792 9.432898 30 C 10.305539 11.423906 11.461388 10.390628 9.153047 31 C 8.942650 10.082193 10.175400 9.153635 7.886727 32 H 8.057334 8.513211 8.222636 7.434715 6.917411 33 H 9.090637 10.065564 10.130617 9.236246 8.169384 34 H 5.154214 6.040919 5.872245 4.756062 3.572897 35 H 6.798317 8.069831 8.394565 7.545693 6.169636 36 H 2.924802 4.245392 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129246 8.760772 7.498906 6.507920 42 H 11.933863 12.945201 12.795226 11.608935 10.477284 43 H 11.013742 12.184169 12.307329 11.285670 10.016060 44 H 7.009840 8.170657 8.489941 7.733017 6.498094 45 H 5.365376 6.456653 6.742004 6.029509 4.847039 46 H 6.425019 7.410660 7.279903 6.124873 4.893511 47 H 6.780305 7.933968 8.075652 7.110556 5.798319 48 H 7.825456 8.926262 8.915578 7.805014 6.523227 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532177 5.462017 6.242885 7.012836 7.067977 33 H 3.045908 3.541835 3.909849 3.885635 3.429392 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743143 4.022333 4.969868 5.021928 4.066188 36 H 7.287319 8.326280 9.605115 10.008578 9.167333 37 H 8.326618 9.165927 10.529941 11.148009 10.475240 38 H 10.060330 10.675463 12.061581 12.863419 12.365187 39 H 8.191132 8.269006 9.570592 10.685180 10.631321 40 H 5.930220 6.197178 7.547906 8.539847 8.353065 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991179 4.918366 4.970056 4.035699 45 H 3.457270 4.471158 5.688350 6.113937 5.417755 46 H 3.347297 3.693907 4.799847 5.516132 5.289567 47 H 4.007517 4.730843 5.656446 5.989886 5.435207 48 H 2.667807 3.178175 3.938527 4.280685 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374553 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969836 4.927909 0.000000 35 H 2.796882 7.125157 4.719169 3.514306 0.000000 36 H 7.806047 8.863852 8.517258 5.284329 5.202042 37 H 9.093742 8.522283 9.255473 5.683278 6.805685 38 H 11.009843 9.281924 10.905786 7.064997 8.938927 39 H 9.467040 7.470004 9.522413 5.036766 8.088367 40 H 7.143063 6.522901 7.582627 2.782102 5.628247 41 H 3.371854 5.124226 4.131580 3.185921 4.516425 42 H 3.388285 7.770989 4.647651 6.937098 6.028658 43 H 2.134573 7.861065 3.941261 6.556686 4.534349 44 H 2.800191 5.165190 2.693362 3.631610 2.579425 45 H 4.099313 4.605134 3.798215 2.526680 3.094744 46 H 4.288233 7.320807 6.178257 2.622830 3.062951 47 H 4.441881 8.546470 6.759161 3.892466 2.514694 48 H 3.111373 7.776528 5.647426 3.724585 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304474 0.000000 38 H 4.709016 2.464096 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753940 4.298274 4.959765 2.479107 0.000000 41 H 8.256800 8.866056 10.171232 7.448365 5.535006 42 H 11.070792 12.231092 13.937441 11.670294 9.564899 43 H 9.656346 11.097764 13.092252 11.580598 9.260357 44 H 5.955216 7.009423 8.973297 8.261383 6.070368 45 H 4.829194 5.475350 7.278121 6.601168 4.538549 46 H 5.804311 6.860680 8.437838 6.352986 4.008954 47 H 5.388544 6.968583 8.867191 7.527317 5.132943 48 H 6.710730 8.105304 9.917946 8.070458 5.680414 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967390 4.507335 0.000000 45 H 4.552389 7.169372 6.066998 1.778024 0.000000 46 H 3.522394 6.479083 6.126365 4.755359 4.377983 47 H 4.895799 6.910306 6.019845 4.914846 4.848753 48 H 3.518340 5.183176 4.621492 4.442043 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650781 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8866487151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-120094.chk" B after Tr= -0.000035 0.000005 -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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2370 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1282 225. Error on total polarization charges = 0.01080 SCF Done: E(RM062X) = -1794.88315512 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 0.000000139 -0.000002944 -0.000001240 2 9 -0.000000992 -0.000001309 -0.000000304 3 9 0.000001004 0.000002816 0.000000867 4 8 0.000000475 0.000000866 0.000000185 5 7 -0.000002166 0.000000978 0.000000894 6 7 -0.000001832 0.000001022 0.000000932 7 7 -0.000003113 0.000002186 0.000001918 8 7 0.000000615 -0.000000726 -0.000000543 9 7 0.000001328 0.000001286 0.000000215 10 6 -0.000002542 0.000002396 0.000001540 11 6 -0.000002322 0.000001015 0.000000946 12 6 -0.000001401 -0.000000315 0.000000330 13 6 -0.000000182 0.000000008 0.000000020 14 6 0.000000571 -0.000001002 -0.000000511 15 6 0.000001752 -0.000000872 -0.000000807 16 6 0.000000300 -0.000001634 -0.000000804 17 6 0.000000120 -0.000002626 -0.000001127 18 6 0.000000431 -0.000001497 -0.000000628 19 6 0.000000950 0.000000895 -0.000000192 20 6 0.000000619 -0.000000871 -0.000000539 21 6 0.000000224 -0.000001423 -0.000000560 22 6 0.000000549 -0.000000858 -0.000000523 23 6 0.000001044 0.000000188 -0.000000130 24 6 0.000001307 0.000000713 0.000000111 25 6 0.000001271 0.000000142 -0.000000236 26 6 0.000000049 0.000000429 0.000000167 27 6 0.000000488 0.000001401 0.000000461 28 6 0.000000488 0.000001777 0.000000593 29 6 0.000000063 0.000001156 0.000000435 30 6 -0.000000442 0.000000063 0.000000185 31 6 -0.000000509 -0.000000240 -0.000000027 32 1 -0.000002771 0.000002874 0.000001941 33 1 -0.000002547 0.000000784 0.000001064 34 1 0.000000512 0.000000533 0.000000113 35 1 0.000000135 -0.000001746 -0.000000720 36 1 0.000000040 -0.000003247 -0.000001314 37 1 -0.000000260 -0.000002179 -0.000000834 38 1 0.000000068 -0.000001194 -0.000000541 39 1 0.000001787 0.000001575 0.000000132 40 1 0.000001497 0.000000553 -0.000000221 41 1 0.000000838 0.000001962 0.000000587 42 1 0.000000106 0.000001451 0.000000570 43 1 -0.000000810 -0.000000473 0.000000035 44 1 -0.000001823 -0.000000894 0.000000124 45 1 -0.000001465 -0.000000554 0.000000205 46 1 0.000002236 -0.000000211 -0.000000698 47 1 0.000002257 -0.000001620 -0.000001280 48 1 0.000001913 -0.000000634 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003247 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000065 Search for a local minimum. Step number 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= -2.50D-11 DEPred=-7.62D-12 R= 3.28D+00 Trust test= 3.28D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00183 0.00273 0.00347 0.00506 0.00625 Eigenvalues --- 0.00730 0.00999 0.01191 0.01629 0.01686 Eigenvalues --- 0.01802 0.01892 0.01949 0.02075 0.02102 Eigenvalues --- 0.02149 0.02153 0.02172 0.02200 0.02203 Eigenvalues --- 0.02210 0.02213 0.02224 0.02233 0.02250 Eigenvalues --- 0.02259 0.02267 0.02297 0.02378 0.02456 Eigenvalues --- 0.02532 0.02819 0.02893 0.03698 0.04554 Eigenvalues --- 0.04903 0.05142 0.05260 0.05520 0.05604 Eigenvalues --- 0.05680 0.06044 0.06682 0.07171 0.07817 Eigenvalues --- 0.07911 0.08383 0.08677 0.09503 0.12658 Eigenvalues --- 0.15187 0.15433 0.15645 0.15916 0.15975 Eigenvalues --- 0.15985 0.15995 0.15999 0.16001 0.16009 Eigenvalues --- 0.16022 0.16070 0.16286 0.17826 0.18122 Eigenvalues --- 0.19295 0.19997 0.21269 0.22030 0.22118 Eigenvalues --- 0.22633 0.22887 0.23175 0.23341 0.23894 Eigenvalues --- 0.24156 0.24662 0.24811 0.24880 0.24938 Eigenvalues --- 0.25036 0.25363 0.25890 0.26727 0.26939 Eigenvalues --- 0.27800 0.29359 0.30206 0.30789 0.31456 Eigenvalues --- 0.33365 0.33912 0.34357 0.34529 0.34643 Eigenvalues --- 0.34720 0.34773 0.34992 0.35379 0.35491 Eigenvalues --- 0.35497 0.35542 0.35553 0.35595 0.35652 Eigenvalues --- 0.35754 0.36009 0.36296 0.36675 0.37825 Eigenvalues --- 0.38806 0.39299 0.39878 0.42020 0.42537 Eigenvalues --- 0.42885 0.43708 0.45816 0.45936 0.46204 Eigenvalues --- 0.46743 0.47025 0.47166 0.47389 0.47722 Eigenvalues --- 0.48115 0.49673 0.50038 0.52344 0.52720 Eigenvalues --- 0.53498 0.53858 0.54176 0.56068 0.60015 Eigenvalues --- 0.65199 0.68068 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.07390952D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83023884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27685 -0.00000 0.00000 0.00000 0.00000 3.27685 R2 3.24450 -0.00000 0.00000 0.00000 0.00000 3.24450 R3 2.55758 -0.00000 0.00000 0.00000 0.00000 2.55758 R4 2.53981 0.00000 0.00000 0.00000 0.00000 2.53981 R5 2.65614 0.00000 0.00000 0.00000 0.00000 2.65614 R6 1.84167 0.00000 0.00000 -0.00000 -0.00000 1.84167 R7 2.54760 0.00000 0.00000 0.00000 0.00000 2.54760 R8 2.54184 -0.00000 0.00000 -0.00000 -0.00000 2.54184 R9 2.73996 -0.00000 0.00000 -0.00000 -0.00000 2.73996 R10 2.49364 0.00000 0.00000 0.00000 0.00000 2.49364 R11 2.56910 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49588 -0.00000 0.00000 -0.00000 -0.00000 2.49588 R13 2.45996 -0.00000 0.00000 0.00000 0.00000 2.45996 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18820 0.00000 0.00000 -0.00000 -0.00000 2.18820 R16 2.04232 -0.00000 0.00000 0.00000 0.00000 2.04232 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 -0.00000 0.00000 -0.00000 -0.00000 2.92932 R19 2.06206 -0.00000 0.00000 0.00000 0.00000 2.06206 R20 2.06251 0.00000 0.00000 -0.00000 -0.00000 2.06251 R21 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87990 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84720 -0.00000 0.00000 0.00000 0.00000 2.84720 R25 2.06541 -0.00000 0.00000 0.00000 0.00000 2.06541 R26 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R27 2.06359 -0.00000 0.00000 -0.00000 -0.00000 2.06359 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58332 0.00000 0.00000 -0.00000 -0.00000 2.58332 R30 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R31 2.78590 -0.00000 0.00000 -0.00000 -0.00000 2.78590 R32 2.71769 -0.00000 0.00000 -0.00000 -0.00000 2.71769 R33 2.64764 0.00000 0.00000 -0.00000 -0.00000 2.64764 R34 2.64651 0.00000 0.00000 0.00000 0.00000 2.64651 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61897 R36 2.04970 0.00000 0.00000 0.00000 0.00000 2.04971 R37 2.64569 -0.00000 0.00000 -0.00000 -0.00000 2.64569 R38 2.04848 -0.00000 0.00000 -0.00000 -0.00000 2.04848 R39 2.64388 -0.00000 0.00000 -0.00000 -0.00000 2.64388 R40 2.62099 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63489 0.00000 0.00000 -0.00000 -0.00000 2.63489 R44 2.63595 0.00000 0.00000 0.00000 0.00000 2.63595 R45 2.61987 0.00000 0.00000 -0.00000 -0.00000 2.61987 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61814 -0.00000 0.00000 -0.00000 -0.00000 2.61814 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61683 -0.00000 0.00000 -0.00000 -0.00000 2.61683 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56249 0.00000 0.00000 0.00000 0.00000 1.56249 A2 1.86841 0.00000 0.00000 -0.00000 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0.02611 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 3.13770 0.00000 0.00000 0.00000 0.00000 3.13770 D105 -0.01942 -0.00000 0.00000 -0.00000 -0.00000 -0.01942 D106 3.10953 -0.00000 0.00000 -0.00000 -0.00000 3.10953 D107 -3.13058 -0.00000 0.00000 -0.00000 -0.00000 -3.13058 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D109 3.14025 -0.00000 0.00000 -0.00000 -0.00000 3.14025 D110 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D111 0.00312 -0.00000 0.00000 0.00000 0.00000 0.00312 D112 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13627 D113 -3.14061 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D114 0.00041 -0.00000 0.00000 -0.00000 -0.00000 0.00041 D115 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D116 3.13979 -0.00000 0.00000 -0.00000 -0.00000 3.13979 D117 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D120 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D121 3.13038 -0.00000 0.00000 0.00000 0.00000 3.13038 D122 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.142781D-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) 1.734 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7169 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3534 -DE/DX = 0.0 ! ! R4 R(3,28) 1.344 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4056 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9746 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3481 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3451 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4499 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3196 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3208 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3018 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3812 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1579 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0815 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5501 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0912 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0914 -DE/DX = 0.0 ! ! R21 R(13,14) 1.56 -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) 1.5067 -DE/DX = 0.0 ! ! R25 R(14,35) 1.093 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.092 -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) 1.0799 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4742 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4381 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4011 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4005 -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) 1.4 -DE/DX = 0.0 ! ! R38 R(22,38) 1.084 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3991 -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) 1.3949 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3864 -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) 1.3848 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0836 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5239 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.0521 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6639 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9958 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.2221 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6098 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3984 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9755 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9455 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7115 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.3418 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.3809 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7948 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.8221 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.431 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.9861 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.562 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7429 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9047 -DE/DX = 0.0 ! ! A20 A(44,12,45) 109.1006 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.5739 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.6702 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9948 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.9773 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.2503 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3172 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0492 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4266 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1191 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4793 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4219 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.286 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8772 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2422 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5096 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8499 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.8133 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5056 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.9006 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4548 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6335 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3508 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8583 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.777 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.2446 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4515 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2992 -DE/DX = 0.0 ! ! A48 A(18,20,21) 120.929 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.794 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.277 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6193 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.221 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.1516 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.5374 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4745 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.986 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.7608 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.8188 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.4201 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.5502 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9659 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4836 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.5932 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3897 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0156 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.7009 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.0123 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2636 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.6287 -DE/DX = 0.0 ! ! A70 A(26,27,41) 120.0325 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3384 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4809 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.82 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6989 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1617 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1898 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6485 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1104 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6772 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2123 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0877 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7719 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1366 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 180.0005 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0171 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0151 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.8157 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4105 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3443 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.9996 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.4466 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.6691 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3527 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.7496 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4219 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.9155 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.4345 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.0719 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.0183 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.4734 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.8698 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.6006 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -36.9077 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.5113 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1818 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4294 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0597 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6637 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2852 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7534 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3851 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.2001 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7214 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9807 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.381 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.2435 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5397 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.8735 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.264 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.9528 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.5111 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 58.3513 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.5682 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.89 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.7521 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.944 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.0978 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.4558 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.8481 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.3267 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.0313 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.7274 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.1777 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.3754 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.3642 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8335 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.6256 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1767 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.0343 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.0012 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.0562 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.16 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.8069 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.7495 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.3109 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7222 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2204 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.6978 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5861 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.7362 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 75.9799 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.4961 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.7878 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7196 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9193 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9093 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2904 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.9713 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.0935 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.8668 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.0685 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.289 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7562 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6465 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3082 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4855 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0616 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4509 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9979 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3975 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8709 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5683 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9051 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.831 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.051 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.355 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.425 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9766 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.18 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2435 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9599 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0109 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5551 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7847 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2405 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.2489 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4962 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0319 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.777 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.1126 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.1629 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.3692 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0937 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9232 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0492 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1789 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6952 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.944 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0233 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0704 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.897 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0097 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9385 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9571 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.0283 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3578 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0734 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5728 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962957 7.948338 6.665656 2 9 0 -2.010531 10.803484 2.889459 3 9 0 2.351588 9.527647 -0.056469 4 8 0 1.107008 8.410743 4.443510 5 7 0 1.133750 11.171703 5.057069 6 7 0 2.183332 10.902719 5.859239 7 7 0 2.699751 12.558015 4.411449 8 7 0 -0.483231 7.355959 6.490840 9 7 0 3.712834 4.223736 12.038449 10 6 0 3.095137 11.758162 5.437200 11 6 0 1.460172 12.154682 4.198902 12 6 0 -0.086824 10.393307 5.138224 13 6 0 -0.044895 9.172981 4.183262 14 6 0 -1.330326 8.308389 4.366556 15 6 0 -1.303924 7.079804 3.447398 16 6 0 -1.463449 7.861280 5.799188 17 6 0 -2.194609 7.256439 8.036320 18 6 0 -0.876037 7.013188 7.769890 19 6 0 2.938074 4.697179 11.319812 20 6 0 0.107407 6.424092 8.696803 21 6 0 -0.143047 6.371278 10.074292 22 6 0 0.779559 5.802809 10.938208 23 6 0 1.975699 5.284872 10.427232 24 6 0 2.242331 5.339650 9.054883 25 6 0 1.310073 5.907211 8.199054 26 6 0 0.061692 9.664239 2.744579 27 6 0 1.175940 9.352368 1.966553 28 6 0 1.266821 9.841257 0.672424 29 6 0 0.287969 10.639846 0.103559 30 6 0 -0.828562 10.956990 0.870736 31 6 0 -0.919293 10.467346 2.162867 32 1 0 4.075996 11.811336 5.887876 33 1 0 0.771411 12.538897 3.458861 34 1 0 0.972243 7.973973 5.304238 35 1 0 -2.195427 8.928848 4.119153 36 1 0 -2.751088 7.052168 8.938961 37 1 0 -1.057140 6.791658 10.479504 38 1 0 0.584302 5.765064 12.003821 39 1 0 3.171250 4.936920 8.667226 40 1 0 1.505683 5.947087 7.133791 41 1 0 1.965947 8.735303 2.374558 42 1 0 0.401512 11.001116 -0.911387 43 1 0 -1.627585 11.577886 0.483156 44 1 0 -0.935376 11.038210 4.904203 45 1 0 -0.170934 10.053461 6.171984 46 1 0 -0.416189 6.479061 3.655987 47 1 0 -2.191962 6.465897 3.611666 48 1 0 -1.283453 7.386410 2.399219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828937 0.000000 3 F 8.713527 5.416118 0.000000 4 O 4.660082 4.226031 4.800652 0.000000 5 N 5.455331 3.836746 5.507660 2.828439 0.000000 6 N 5.988569 5.139837 6.075750 3.061487 1.348130 7 N 7.641782 5.251818 5.409864 4.442716 2.188846 8 N 2.555487 5.214214 7.457860 2.798748 4.385229 9 N 9.343754 12.639383 13.276727 9.055631 10.181630 10 C 7.261154 5.785347 5.975656 4.018120 2.082180 11 C 6.583485 3.947931 5.079776 3.768506 1.345083 12 C 4.072230 2.987614 5.803452 2.416283 1.449926 13 C 4.022078 2.862899 4.883056 1.405567 2.479442 14 C 2.842707 2.978253 5.882705 2.440696 3.840188 15 C 3.723430 3.830977 5.624214 2.928521 5.027618 16 C 1.734033 4.174013 7.184706 2.957537 4.272597 17 C 1.716917 6.253447 9.556125 5.014118 5.939967 18 C 2.539502 6.282676 8.831305 4.117090 5.356481 19 C 8.188612 11.525905 12.373243 8.026636 9.186784 20 C 3.984472 7.575617 9.554484 4.799634 6.069667 21 C 4.696574 8.646026 10.900375 6.117823 7.060228 22 C 6.071608 9.877941 11.714462 7.006400 7.971090 23 C 6.755282 10.156926 11.315936 6.806660 8.012635 24 C 6.293543 9.271072 10.028359 5.655558 7.157117 25 C 4.977579 7.949320 9.074467 4.518076 6.133355 26 C 5.240960 2.369173 3.620518 2.355908 2.961311 27 C 6.417424 3.620924 2.346378 2.650797 3.586509 28 C 7.575816 4.072120 1.344007 4.036459 4.583983 29 C 7.802170 3.615401 2.349706 4.947212 5.053264 30 C 6.869405 2.344325 3.607781 4.795260 4.628407 31 C 5.549511 1.353413 4.062899 3.679246 3.617666 32 H 8.066880 6.859452 6.597276 4.739738 3.123490 33 H 6.730696 3.327923 4.891025 4.257207 2.134192 34 H 4.164123 4.768043 5.749232 0.974567 3.211333 35 H 2.834640 2.249576 6.202396 3.358529 4.122317 36 H 2.452738 7.156624 10.634051 6.077805 6.865247 37 H 4.417634 8.637852 11.406655 6.613486 7.306682 38 H 6.770948 10.732680 12.756602 8.026901 8.819921 39 H 7.120633 9.728824 9.891889 5.845367 7.487134 40 H 4.918628 7.345932 8.076868 3.669626 5.634512 41 H 6.582319 4.511638 2.585811 2.263554 3.718126 42 H 8.834630 4.505935 2.589361 5.990216 6.015624 43 H 7.292472 2.556686 4.508712 5.761354 5.358230 44 H 4.094032 2.295702 6.139560 3.359636 2.079055 45 H 3.531380 3.836877 6.740417 2.705417 2.048341 46 H 4.207483 4.672273 5.544077 2.582967 5.136753 47 H 3.481224 4.401042 6.593434 3.918877 5.940889 48 H 4.619414 3.527800 4.881477 3.307974 5.218762 6 7 8 9 10 6 N 0.000000 7 N 2.258936 0.000000 8 N 4.482074 6.443340 0.000000 9 N 9.226636 11.342737 7.628482 0.000000 10 C 1.319579 1.359508 5.770118 10.036215 0.000000 11 C 2.201611 1.320761 5.661938 11.376857 2.088952 12 C 2.435769 3.602661 3.348461 10.005703 3.475211 13 C 3.281141 4.363898 2.969617 10.015963 4.256210 14 C 4.615674 5.856864 2.477354 10.048671 5.712437 15 C 5.708995 6.853438 3.164229 10.350417 6.722953 16 C 4.748997 6.427860 1.301753 8.885607 6.008114 17 C 6.099296 8.074724 2.308079 7.753206 7.416357 18 C 5.304599 7.403411 1.381215 6.859984 6.612597 19 C 8.300374 10.467809 6.487943 1.157946 9.191695 20 C 5.693798 7.918934 2.466475 5.385840 6.928481 21 C 6.611555 8.855790 3.731815 4.830907 7.810696 22 C 7.333184 9.587416 4.877088 3.508291 8.431442 23 C 7.243610 9.466389 5.082413 2.596086 8.249670 24 C 6.415868 8.595087 4.250706 3.508462 7.417022 25 C 5.585017 7.778840 2.869286 4.832008 6.711775 26 C 3.966900 4.255790 4.433911 11.371276 4.564703 27 C 4.309459 4.309953 5.216097 11.583685 4.638594 28 C 5.373057 4.838839 6.564553 12.912243 5.451638 29 C 6.065424 5.296601 7.223298 13.976329 6.130135 30 C 5.827488 5.248707 6.683730 13.808649 6.073705 31 C 4.845514 4.745998 5.348106 12.568468 5.338831 32 H 2.099663 2.152073 6.403163 9.774104 1.080750 33 H 3.229925 2.150880 6.134319 12.304601 3.150092 34 H 3.217502 4.979438 1.976960 8.180752 4.341019 35 H 5.108580 6.100742 3.321219 10.943531 6.142665 36 H 6.975667 8.973537 3.350934 7.706435 8.281730 37 H 6.982000 9.175315 4.069059 5.637125 8.205632 38 H 8.167513 10.404971 5.836397 3.487779 9.238074 39 H 6.667198 8.741570 4.893223 3.488135 7.547729 40 H 5.161587 7.248539 2.520731 5.647753 6.258864 41 H 4.109495 4.393236 4.984460 10.807249 4.448879 42 H 7.001853 6.003201 8.298368 14.986527 6.937817 43 H 6.624290 5.926042 7.431453 14.701305 6.846836 44 H 3.264474 3.970739 4.034950 10.905978 4.128856 45 H 2.522224 4.196797 2.734176 9.136999 3.756745 46 H 5.583958 6.872663 2.968138 9.612543 6.585670 47 H 6.624212 7.853816 3.464335 10.531124 7.700264 48 H 6.029491 6.830848 4.169251 11.308410 6.893011 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.340062 1.550131 0.000000 14 C 4.754888 2.547283 1.559951 0.000000 15 C 5.827468 3.914018 2.551087 1.534592 0.000000 16 C 5.435235 2.956879 2.518744 1.506673 2.483359 17 C 7.216370 4.762527 4.810454 3.914174 4.677898 18 C 6.681675 4.355884 4.268419 3.669688 4.344130 19 C 10.416616 8.933527 8.936512 8.922323 9.254531 20 C 7.409504 5.334405 5.286931 4.936466 5.475223 21 C 8.398707 6.367468 6.524064 6.143312 6.765011 22 C 9.285891 7.447356 7.593885 7.342763 7.879331 23 C 9.287204 7.636997 7.628064 7.536794 7.918068 24 C 8.404582 6.804751 6.607460 6.599827 6.859151 25 C 7.419881 5.607589 5.350493 5.236927 5.548530 26 C 3.205169 2.506618 1.523976 2.531176 3.006355 27 C 3.594042 3.568981 2.537009 3.623709 3.675210 28 C 4.222010 4.698987 3.806990 4.768801 4.683464 29 C 4.521131 5.054613 4.348157 5.121300 5.137050 30 C 4.213011 4.367994 3.843130 4.414477 4.679501 31 C 3.557302 3.090508 2.553811 3.112280 3.643269 32 H 3.132580 4.461150 5.181541 6.619167 7.568810 33 H 1.081515 2.856638 3.538432 4.810239 5.840278 34 H 4.351801 2.646198 1.931005 2.508567 3.070559 35 H 4.876040 2.762128 2.165293 1.092967 2.159861 36 H 8.138705 5.719013 5.868390 4.950106 5.679112 37 H 8.633936 6.514803 6.807202 6.304224 7.042333 38 H 10.124778 8.307073 8.554001 8.274184 8.860379 39 H 8.659665 7.269186 6.956561 7.080025 7.201787 40 H 6.866578 5.127108 4.638568 4.612623 4.771419 41 H 3.908477 3.821085 2.739792 3.875013 3.818863 42 H 5.344767 6.099648 5.431096 6.173064 6.106080 43 H 4.865563 5.044485 4.688204 5.085151 5.396687 44 H 2.735436 1.091195 2.189015 2.810155 4.234039 45 H 3.311901 1.091434 2.178565 2.765690 4.189234 46 H 6.002347 4.198432 2.770034 2.164948 1.092005 47 H 6.785662 4.710259 3.502132 2.169575 1.092006 48 H 5.788157 4.239752 2.812236 2.173168 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430060 0.000000 18 C 2.224406 1.367036 0.000000 19 C 7.737069 6.608749 5.702043 0.000000 20 C 3.595730 2.535412 1.474233 4.227893 0.000000 21 C 4.715940 3.024193 2.501918 3.721187 1.401069 22 C 5.973100 4.402234 3.774157 2.455041 2.421091 23 C 6.315411 5.195672 4.263912 1.438140 2.789754 24 C 5.539944 4.939432 3.765124 2.454939 2.421185 25 C 4.155739 3.758948 2.487256 3.722055 1.400473 26 C 3.861004 6.236259 5.758572 10.318908 6.777139 27 C 4.886594 7.252282 6.584913 10.595251 7.417063 28 C 6.136643 8.537550 7.934975 11.942424 8.798404 29 C 6.574807 8.974372 8.560385 12.966984 9.573350 30 C 5.854582 8.179594 7.946958 12.749743 9.092333 31 C 4.506719 6.814236 6.585726 11.490159 7.752054 32 H 6.804136 8.042599 7.147506 9.022861 7.256871 33 H 5.687867 7.593074 7.199480 11.312891 8.078847 34 H 2.488026 4.243594 3.227799 7.126640 3.828782 35 H 2.120851 4.259244 4.328790 9.803537 5.703659 36 H 3.488675 1.079887 2.209991 6.601590 2.936684 37 H 4.818147 2.734777 2.724680 4.588539 2.160855 38 H 6.861842 5.068294 4.649363 2.673666 3.405601 39 H 6.185302 5.879681 4.636447 2.673585 3.405832 40 H 3.776381 4.027546 2.685849 4.597476 2.150748 41 H 4.924709 7.180029 6.336573 9.862506 6.983312 42 H 7.639926 10.041112 9.638479 13.991997 10.646735 43 H 6.488474 8.720477 8.631210 13.624334 9.850674 44 H 3.342565 5.069282 4.941303 9.816940 6.063109 45 H 2.572010 3.923563 3.506242 8.053311 4.429955 46 H 2.756918 4.791077 4.173841 8.553385 5.068235 47 H 2.695010 4.494723 4.395681 9.426619 5.580991 48 H 3.437686 5.711744 5.399017 10.228892 6.520745 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407058 1.400038 0.000000 24 C 2.791680 2.429224 1.399084 0.000000 25 C 2.417320 2.792009 2.407311 1.386966 0.000000 26 C 8.038047 9.086338 9.047952 7.954696 6.739807 27 C 8.738538 9.656453 9.421636 8.214835 7.122581 28 C 10.120454 11.042319 10.789784 9.564607 8.492864 29 C 10.854583 11.875530 11.751699 10.584792 9.432898 30 C 10.305539 11.423906 11.461388 10.390628 9.153047 31 C 8.942650 10.082193 10.175400 9.153635 7.886727 32 H 8.057334 8.513211 8.222636 7.434715 6.917411 33 H 9.090637 10.065564 10.130617 9.236246 8.169384 34 H 5.154214 6.040919 5.872245 4.756062 3.572897 35 H 6.798317 8.069831 8.394565 7.545693 6.169636 36 H 2.924802 4.245392 5.261255 5.280188 4.283855 37 H 1.084657 2.135812 3.386923 3.876129 3.403879 38 H 2.149329 1.084011 2.156896 3.409731 3.875978 39 H 3.875794 3.409884 2.155930 1.084140 2.150496 40 H 3.397763 3.875779 3.392079 2.145280 1.083807 41 H 8.326005 9.129246 8.760772 7.498906 6.507920 42 H 11.933863 12.945201 12.795226 11.608935 10.477284 43 H 11.013742 12.184169 12.307329 11.285670 10.016060 44 H 7.009840 8.170657 8.489941 7.733017 6.498094 45 H 5.365376 6.456653 6.742004 6.029509 4.847039 46 H 6.425019 7.410660 7.279903 6.124873 4.893511 47 H 6.780305 7.933968 8.075652 7.110556 5.798319 48 H 7.825456 8.926262 8.915578 7.805014 6.523227 26 27 28 29 30 26 C 0.000000 27 C 1.394323 0.000000 28 C 2.403642 1.386377 0.000000 29 C 2.824535 2.432456 1.385462 0.000000 30 C 2.444391 2.791712 2.382188 1.391324 0.000000 31 C 1.394884 2.381537 2.718915 2.393321 1.384769 32 H 5.532177 5.462017 6.242885 7.012836 7.067977 33 H 3.045908 3.541835 3.909849 3.885635 3.429392 34 H 3.199681 3.616850 5.002722 5.884061 5.638903 35 H 2.743143 4.022333 4.969868 5.021928 4.066188 36 H 7.287319 8.326280 9.605115 10.008578 9.167333 37 H 8.326618 9.165927 10.529941 11.148009 10.475240 38 H 10.060330 10.675463 12.061581 12.863419 12.365187 39 H 8.191132 8.269006 9.570592 10.685180 10.631321 40 H 5.930220 6.197178 7.547906 8.539847 8.353065 41 H 2.150819 1.082289 2.146898 3.405926 3.873842 42 H 3.907532 3.405973 2.145342 1.083293 2.165870 43 H 3.410240 3.874680 3.380723 2.166416 1.083590 44 H 2.746983 3.991179 4.918366 4.970056 4.035699 45 H 3.457270 4.471158 5.688350 6.113937 5.417755 46 H 3.347297 3.693907 4.799847 5.516132 5.289567 47 H 4.007517 4.730843 5.656446 5.989886 5.435207 48 H 2.667807 3.178175 3.938527 4.280685 3.910527 31 32 33 34 35 31 C 0.000000 32 H 6.374553 0.000000 33 H 2.971431 4.165303 0.000000 34 H 4.434302 4.969836 4.927909 0.000000 35 H 2.796882 7.125157 4.719169 3.514306 0.000000 36 H 7.806047 8.863852 8.517258 5.284329 5.202042 37 H 9.093742 8.522283 9.255473 5.683278 6.805685 38 H 11.009843 9.281924 10.905786 7.064997 8.938927 39 H 9.467040 7.470004 9.522413 5.036766 8.088367 40 H 7.143063 6.522901 7.582627 2.782102 5.628247 41 H 3.371854 5.124226 4.131580 3.185921 4.516425 42 H 3.388285 7.770989 4.647651 6.937098 6.028658 43 H 2.134573 7.861065 3.941261 6.556686 4.534349 44 H 2.800191 5.165190 2.693362 3.631610 2.579425 45 H 4.099313 4.605134 3.798215 2.526680 3.094744 46 H 4.288233 7.320807 6.178257 2.622830 3.062951 47 H 4.441881 8.546470 6.759161 3.892466 2.514694 48 H 3.111373 7.776528 5.647426 3.724585 2.483744 36 37 38 39 40 36 H 0.000000 37 H 2.304474 0.000000 38 H 4.709016 2.464096 0.000000 39 H 6.294617 4.960210 4.302439 0.000000 40 H 4.753940 4.298274 4.959765 2.479107 0.000000 41 H 8.256800 8.866056 10.171232 7.448365 5.535006 42 H 11.070792 12.231092 13.937441 11.670294 9.564899 43 H 9.656346 11.097764 13.092252 11.580598 9.260357 44 H 5.955216 7.009423 8.973297 8.261383 6.070368 45 H 4.829194 5.475350 7.278121 6.601168 4.538549 46 H 5.804311 6.860680 8.437838 6.352986 4.008954 47 H 5.388544 6.968583 8.867191 7.527317 5.132943 48 H 6.710730 8.105304 9.917946 8.070458 5.680414 41 42 43 44 45 41 H 0.000000 42 H 4.287051 0.000000 43 H 4.956930 2.528764 0.000000 44 H 4.485550 5.967390 4.507335 0.000000 45 H 4.552389 7.169372 6.066998 1.778024 0.000000 46 H 3.522394 6.479083 6.126365 4.755359 4.377983 47 H 4.895799 6.910306 6.019845 4.914846 4.848753 48 H 3.518340 5.183176 4.621492 4.442043 4.752328 46 47 48 46 H 0.000000 47 H 1.776375 0.000000 48 H 1.776202 1.772784 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358666 0.0722454 0.0650781 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97343 -25.28165 -25.26914 -19.64516 -14.85520 Alpha occ. eigenvalues -- -14.79115 -14.78582 -14.77514 -14.75705 -10.64721 Alpha occ. eigenvalues -- -10.64305 -10.63689 -10.63645 -10.61898 -10.60593 Alpha occ. eigenvalues -- -10.60251 -10.60200 -10.60185 -10.59696 -10.59490 Alpha occ. eigenvalues -- -10.58794 -10.58239 -10.58163 -10.58008 -10.57961 Alpha occ. eigenvalues -- -10.57326 -10.57253 -10.57072 -10.56993 -10.56817 Alpha occ. eigenvalues -- -10.54568 -8.31967 -6.23935 -6.23710 -6.23531 Alpha occ. eigenvalues -- -1.37785 -1.36871 -1.20353 -1.16297 -1.09700 Alpha occ. eigenvalues -- -1.02616 -1.01557 -0.98813 -0.98727 -0.95191 Alpha occ. eigenvalues -- -0.93010 -0.91127 -0.90146 -0.87698 -0.86611 Alpha occ. eigenvalues -- -0.85854 -0.83948 -0.82633 -0.76731 -0.74857 Alpha occ. eigenvalues -- -0.73247 -0.72472 -0.71483 -0.71273 -0.69352 Alpha occ. eigenvalues -- -0.68034 -0.67363 -0.64360 -0.64060 -0.62851 Alpha occ. eigenvalues -- -0.62076 -0.61796 -0.60264 -0.59667 -0.58121 Alpha occ. eigenvalues -- -0.57540 -0.56843 -0.56247 -0.55280 -0.54350 Alpha occ. eigenvalues -- -0.53641 -0.53305 -0.52951 -0.52279 -0.51634 Alpha occ. eigenvalues -- -0.50764 -0.50651 -0.50410 -0.49463 -0.49276 Alpha occ. eigenvalues -- -0.48586 -0.47833 -0.47389 -0.47041 -0.46421 Alpha occ. eigenvalues -- -0.45434 -0.45100 -0.44394 -0.43817 -0.43338 Alpha occ. eigenvalues -- -0.42992 -0.42446 -0.42195 -0.41268 -0.40902 Alpha occ. eigenvalues -- -0.40587 -0.40278 -0.37283 -0.35837 -0.35572 Alpha occ. eigenvalues -- -0.35406 -0.35061 -0.34446 -0.32760 -0.32263 Alpha occ. eigenvalues -- -0.31963 -0.29986 -0.28354 Alpha virt. eigenvalues -- -0.03488 0.00006 0.00930 0.01738 0.03017 Alpha virt. eigenvalues -- 0.04812 0.05061 0.07453 0.07694 0.09766 Alpha virt. eigenvalues -- 0.11843 0.12690 0.13699 0.14296 0.14661 Alpha virt. eigenvalues -- 0.15603 0.16445 0.16953 0.17289 0.17951 Alpha virt. eigenvalues -- 0.18869 0.19151 0.19763 0.19935 0.20749 Alpha virt. eigenvalues -- 0.21012 0.21252 0.21910 0.22034 0.22404 Alpha virt. eigenvalues -- 0.22603 0.23315 0.23822 0.24397 0.25209 Alpha virt. eigenvalues -- 0.26208 0.26796 0.27179 0.27977 0.28520 Alpha virt. eigenvalues -- 0.28842 0.29895 0.30439 0.31066 0.32189 Alpha virt. eigenvalues -- 0.32680 0.33387 0.34116 0.34349 0.35818 Alpha virt. eigenvalues -- 0.36545 0.36748 0.38019 0.38839 0.40271 Alpha virt. eigenvalues -- 0.40798 0.42626 0.43253 0.43957 0.44683 Alpha virt. eigenvalues -- 0.47764 0.47825 0.48968 0.50295 0.51907 Alpha virt. eigenvalues -- 0.52963 0.53453 0.54028 0.54595 0.55440 Alpha virt. eigenvalues -- 0.55918 0.56836 0.57095 0.57188 0.57902 Alpha virt. eigenvalues -- 0.58398 0.58979 0.59234 0.60179 0.60735 Alpha virt. eigenvalues -- 0.60811 0.61649 0.61884 0.62321 0.62810 Alpha virt. eigenvalues -- 0.62825 0.63163 0.63384 0.63926 0.64257 Alpha virt. eigenvalues -- 0.64683 0.65015 0.65322 0.66241 0.66894 Alpha virt. eigenvalues -- 0.67818 0.68195 0.69475 0.69713 0.69927 Alpha virt. eigenvalues -- 0.70287 0.71073 0.71625 0.72468 0.73462 Alpha virt. eigenvalues -- 0.74405 0.74594 0.75027 0.75936 0.77184 Alpha virt. eigenvalues -- 0.77274 0.78084 0.78522 0.79802 0.81133 Alpha virt. eigenvalues -- 0.81348 0.81941 0.82584 0.82956 0.83275 Alpha virt. eigenvalues -- 0.83722 0.83980 0.84347 0.85096 0.85726 Alpha virt. eigenvalues -- 0.86454 0.86900 0.87047 0.87556 0.88480 Alpha virt. eigenvalues -- 0.88827 0.89080 0.89490 0.90039 0.90751 Alpha virt. eigenvalues -- 0.91269 0.91623 0.92149 0.92683 0.92905 Alpha virt. eigenvalues -- 0.93479 0.94058 0.94666 0.95256 0.95995 Alpha virt. eigenvalues -- 0.96811 0.97028 0.97953 0.98704 0.99003 Alpha virt. eigenvalues -- 0.99879 1.00551 1.00647 1.02263 1.03401 Alpha virt. eigenvalues -- 1.04334 1.04890 1.05766 1.06156 1.06601 Alpha virt. eigenvalues -- 1.07887 1.09675 1.10496 1.13271 1.14304 Alpha virt. eigenvalues -- 1.14377 1.14888 1.15657 1.16444 1.17205 Alpha virt. eigenvalues -- 1.17963 1.19418 1.20124 1.21482 1.21757 Alpha virt. eigenvalues -- 1.23208 1.24030 1.24963 1.25400 1.27039 Alpha virt. eigenvalues -- 1.28328 1.29045 1.29464 1.30842 1.31385 Alpha virt. eigenvalues -- 1.32265 1.32677 1.34659 1.35274 1.36501 Alpha virt. eigenvalues -- 1.37360 1.38257 1.38983 1.40143 1.40734 Alpha virt. eigenvalues -- 1.41698 1.41877 1.42588 1.43237 1.43497 Alpha virt. eigenvalues -- 1.43758 1.44159 1.44865 1.45128 1.46663 Alpha virt. eigenvalues -- 1.47149 1.47679 1.48865 1.49931 1.51149 Alpha virt. eigenvalues -- 1.51296 1.52520 1.54493 1.54873 1.55576 Alpha virt. eigenvalues -- 1.55809 1.56376 1.56760 1.58183 1.59197 Alpha virt. eigenvalues -- 1.59420 1.61578 1.63301 1.63939 1.66565 Alpha virt. eigenvalues -- 1.68092 1.70459 1.70691 1.71787 1.73612 Alpha virt. eigenvalues -- 1.74194 1.77196 1.79538 1.79659 1.79992 Alpha virt. eigenvalues -- 1.80595 1.81511 1.81949 1.83362 1.84179 Alpha virt. eigenvalues -- 1.84635 1.85189 1.86183 1.87293 1.87835 Alpha virt. eigenvalues -- 1.87899 1.89144 1.89481 1.90024 1.90465 Alpha virt. eigenvalues -- 1.91470 1.91803 1.92707 1.94338 1.94926 Alpha virt. eigenvalues -- 1.96255 1.96591 1.96984 1.97727 1.97813 Alpha virt. eigenvalues -- 1.98177 1.98638 1.99314 1.99882 2.00569 Alpha virt. eigenvalues -- 2.00943 2.00957 2.01771 2.02276 2.02917 Alpha virt. eigenvalues -- 2.04660 2.05239 2.05761 2.06970 2.08832 Alpha virt. eigenvalues -- 2.09377 2.09820 2.10594 2.11142 2.11746 Alpha virt. eigenvalues -- 2.13120 2.13810 2.14070 2.14974 2.15292 Alpha virt. eigenvalues -- 2.15800 2.17410 2.18664 2.19103 2.20444 Alpha virt. eigenvalues -- 2.20643 2.22112 2.24208 2.25737 2.26294 Alpha virt. eigenvalues -- 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0.000053 0.002776 0.000185 -0.000051 -0.000035 35 H 0.000005 0.000819 0.000106 0.004632 -0.003310 -0.003217 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 0.000041 0.000002 -0.000002 42 H -0.004442 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507591 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.517862 -0.018232 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.018232 0.519078 -0.000011 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000011 0.551373 -0.026160 -0.025201 47 H -0.000000 -0.000001 -0.000002 -0.026160 0.550210 -0.024976 48 H -0.000001 -0.000006 -0.000002 -0.025201 -0.024976 0.550596 Mulliken charges: 1 1 S 0.329437 2 F -0.302167 3 F -0.310761 4 O -0.615860 5 N -0.297608 6 N -0.293246 7 N -0.531654 8 N -0.533745 9 N -0.520121 10 C 0.190398 11 C 0.277374 12 C -0.090659 13 C 0.262068 14 C -0.153321 15 C -0.341219 16 C 0.063722 17 C -0.384729 18 C 0.252072 19 C 0.262414 20 C 0.068793 21 C -0.152817 22 C -0.110871 23 C 0.039656 24 C -0.107241 25 C -0.144107 26 C -0.037650 27 C -0.175667 28 C 0.344570 29 C -0.176475 30 C -0.170582 31 C 0.308049 32 H 0.163745 33 H 0.185432 34 H 0.363079 35 H 0.157924 36 H 0.208515 37 H 0.160383 38 H 0.175120 39 H 0.174310 40 H 0.164630 41 H 0.176111 42 H 0.172517 43 H 0.174988 44 H 0.177193 45 H 0.172438 46 H 0.141844 47 H 0.142525 48 H 0.141191 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.329437 2 F -0.302167 3 F -0.310761 4 O -0.252781 5 N -0.297608 6 N -0.293246 7 N -0.531654 8 N -0.533745 9 N -0.520121 10 C 0.354143 11 C 0.462806 12 C 0.258973 13 C 0.262068 14 C 0.004603 15 C 0.084341 16 C 0.063722 17 C -0.176215 18 C 0.252072 19 C 0.262414 20 C 0.068793 21 C 0.007567 22 C 0.064249 23 C 0.039656 24 C 0.067069 25 C 0.020523 26 C -0.037650 27 C 0.000444 28 C 0.344570 29 C -0.003959 30 C 0.004406 31 C 0.308049 Electronic spatial extent (au): = 99946.3808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2724 Y= 0.6855 Z= -2.8118 Tot= 11.6380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.4378 YY= -193.6001 ZZ= -227.3172 XY= -93.3531 XZ= -83.9708 YZ= -4.7779 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0139 YY= 12.8516 ZZ= -20.8655 XY= -93.3531 XZ= -83.9708 YZ= -4.7779 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.3369 YYY= -5045.6960 ZZZ= -3830.8387 XYY= -972.6316 XXY= -1659.0563 XXZ= -1187.8808 XZZ= -938.4213 YZZ= -1524.4781 YYZ= -1178.2147 XYZ= -528.7880 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3985.8694 YYYY= -92585.7907 ZZZZ= -57989.7489 XXXY= -2107.4491 XXXZ= -2652.5776 YYYX= -11395.6650 YYYZ= -26729.2215 ZZZX= -11732.3319 ZZZY= -23447.2407 XXYY= -15950.6193 XXZZ= -10625.1942 YYZZ= -21352.5190 XXYZ= -8283.3287 YYXZ= -4699.8379 ZZXY= -5113.8646 N-N= 3.126886648715D+03 E-N=-1.045383072102D+04 KE= 1.782427670744D+03 THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jan 11 05:59:00 2024. Job cpu time: 2 days 5 hours 55 minutes 49.4 seconds. Elapsed time: 0 days 13 hours 30 minutes 46.8 seconds. File lengths (MBytes): RWF= 389 Int= 0 D2E= 0 Chk= 29 Scr= 1